- 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 = 0.321, support = 0.656, residual support = 0.799: HN LYS+ 32 - QD1 LEU 74 10.43 +/- 2.13 22.698% * 41.3790% (0.35 0.75 0.92) = 42.665% kept HN ASN 57 - QD1 LEU 74 12.70 +/- 3.67 20.851% * 37.3937% (0.37 0.65 0.83) = 35.420% kept HN LYS+ 60 - QD1 LEU 74 12.88 +/- 3.62 16.240% * 15.4833% (0.29 0.35 0.02) = 11.423% kept HN SER 69 - QD1 LEU 74 8.22 +/- 2.27 40.210% * 5.7441% (0.06 0.64 1.03) = 10.492% kept Distance limit 5.50 A violated in 12 structures by 1.66 A, kept. 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 2.74 +/- 0.58 94.251% * 97.1417% (0.56 2.28 7.67) = 99.925% kept HN LYS+ 20 - QG2 THR 39 10.63 +/- 2.21 3.775% * 1.5032% (0.99 0.02 0.02) = 0.062% HN VAL 73 - QG2 THR 39 13.38 +/- 2.27 1.415% * 0.5642% (0.37 0.02 0.02) = 0.009% HN VAL 80 - QG2 THR 39 19.69 +/- 4.55 0.559% * 0.7909% (0.52 0.02 0.02) = 0.005% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 6 (8.47, -0.03, 22.34 ppm): 6 chemical-shift based assignments, quality = 0.215, support = 5.57, residual support = 116.8: HN LEU 74 - QD1 LEU 74 3.42 +/- 0.90 55.750% * 83.2685% (0.21 5.84 123.16) = 94.820% kept HN GLU- 18 - QD1 LEU 74 8.62 +/- 3.43 15.450% * 10.7775% (0.24 0.66 0.78) = 3.401% kept HN GLY 92 - QD1 LEU 74 7.33 +/- 2.56 17.282% * 4.7145% (0.39 0.18 0.02) = 1.664% kept HN GLU- 107 - QD1 LEU 74 9.80 +/- 2.00 7.420% * 0.5310% (0.39 0.02 0.02) = 0.080% HN LYS+ 113 - QD1 LEU 74 11.90 +/- 2.52 2.873% * 0.4858% (0.36 0.02 0.02) = 0.029% HN GLU- 10 - QD1 LEU 74 15.29 +/- 2.59 1.225% * 0.2227% (0.17 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 7 (7.34, 4.28, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (7.21, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (7.07, -0.03, 22.30 ppm): 3 chemical-shift based assignments, quality = 0.288, support = 3.83, residual support = 27.1: QD TYR 83 - QD1 LEU 74 3.76 +/- 1.02 59.184% * 93.9820% (0.29 3.92 27.68) = 97.238% kept QE PHE 21 - QD1 LEU 74 8.11 +/- 3.75 27.177% * 5.6062% (0.09 0.75 6.81) = 2.664% kept HE21 GLN 16 - QD1 LEU 74 10.60 +/- 3.53 13.639% * 0.4118% (0.25 0.02 1.28) = 0.098% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 11 (7.02, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (6.90, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (6.73, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.84, 4.05, 63.83 ppm): 8 chemical-shift based assignments, quality = 0.247, support = 0.02, residual support = 0.02: HA MET 97 - HB2 SER 49 17.36 +/- 3.28 10.489% * 33.3955% (0.46 0.02 0.02) = 30.637% kept HA MET 97 - HB3 SER 77 13.48 +/- 3.83 17.322% * 15.5990% (0.22 0.02 0.02) = 23.632% kept HA GLU- 107 - HB3 SER 77 15.48 +/- 5.83 17.458% * 6.4130% (0.09 0.02 0.02) = 9.792% kept HA GLU- 107 - HB2 SER 49 23.67 +/- 4.94 7.924% * 13.7293% (0.19 0.02 0.02) = 9.514% kept HA ASN 89 - HB2 SER 49 17.51 +/- 2.95 7.941% * 11.3942% (0.16 0.02 0.02) = 7.914% kept HA THR 95 - HB3 SER 77 12.96 +/- 4.67 19.637% * 4.5041% (0.06 0.02 0.02) = 7.736% kept HA ASN 89 - HB3 SER 77 14.31 +/- 2.00 14.402% * 5.3223% (0.07 0.02 0.02) = 6.704% kept HA THR 95 - HB2 SER 49 20.35 +/- 2.96 4.827% * 9.6427% (0.13 0.02 0.02) = 4.071% kept Distance limit 5.50 A violated in 16 structures by 3.63 A, eliminated. Peak unassigned. Peak 15 (4.83, 3.86, 63.83 ppm): 9 chemical-shift based assignments, quality = 0.0567, support = 3.45, residual support = 20.8: HA ASN 89 - HB3 SER 88 4.35 +/- 0.44 58.069% * 82.9575% (0.05 3.52 21.23) = 98.001% kept HA GLU- 107 - HB3 SER 88 11.35 +/- 3.08 13.135% * 4.2026% (0.11 0.08 0.02) = 1.123% kept HA MET 97 - HA VAL 125 17.93 +/- 8.05 4.285% * 5.3236% (0.60 0.02 0.02) = 0.464% kept HA MET 97 - HB3 SER 77 13.48 +/- 3.83 10.519% * 0.8093% (0.09 0.02 0.02) = 0.173% kept HA MET 97 - HB3 SER 88 14.29 +/- 2.72 2.419% * 1.8585% (0.21 0.02 0.02) = 0.091% HA GLU- 107 - HB3 SER 77 15.48 +/- 5.83 7.584% * 0.4344% (0.05 0.02 0.02) = 0.067% HA GLU- 107 - HA VAL 125 21.86 +/- 5.58 0.720% * 2.8574% (0.32 0.02 0.02) = 0.042% HA ASN 89 - HA VAL 125 19.77 +/- 5.09 1.048% * 1.3511% (0.15 0.02 0.02) = 0.029% HA ASN 89 - HB3 SER 77 14.31 +/- 2.00 2.220% * 0.2054% (0.02 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 16 (4.79, 1.38, 22.41 ppm): 6 chemical-shift based assignments, quality = 0.845, support = 0.02, residual support = 0.02: HA ASN 15 - QG2 THR 39 14.91 +/- 3.10 23.213% * 22.0985% (0.91 0.02 0.02) = 29.851% kept HA PRO 116 - QG2 THR 39 15.35 +/- 5.98 21.253% * 22.6454% (0.93 0.02 0.02) = 28.008% kept HA LYS+ 113 - QG2 THR 39 17.55 +/- 5.96 11.589% * 23.8859% (0.98 0.02 0.02) = 16.108% kept HA ASP- 115 - QG2 THR 39 16.37 +/- 5.81 13.555% * 19.9956% (0.82 0.02 0.02) = 15.773% kept HA ASN 89 - QG2 THR 39 13.84 +/- 3.72 20.031% * 6.0449% (0.25 0.02 0.02) = 7.046% kept HA GLU- 107 - QG2 THR 39 18.51 +/- 4.12 10.359% * 5.3297% (0.22 0.02 0.02) = 3.213% kept Distance limit 4.69 A violated in 16 structures by 5.37 A, eliminated. Peak unassigned. Peak 17 (4.80, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.52, 1.38, 22.37 ppm): 20 chemical-shift based assignments, quality = 0.157, support = 2.86, residual support = 36.1: O HA LYS+ 78 - HG2 LYS+ 78 2.74 +/- 0.62 52.009% * 90.4321% (0.16 10.0 2.85 36.21) = 98.036% kept HA THR 79 - HG2 LYS+ 78 4.81 +/- 0.66 16.745% * 4.6911% (0.05 1.0 3.60 32.10) = 1.637% kept HA SER 77 - HG2 LYS+ 78 6.87 +/- 0.49 5.169% * 2.0998% (0.03 1.0 2.26 14.44) = 0.226% kept HB THR 46 - QG2 THR 39 9.13 +/- 2.59 9.938% * 0.2979% (0.52 1.0 0.02 0.02) = 0.062% HA GLU- 10 - QG2 THR 39 15.82 +/- 5.20 1.353% * 0.3434% (0.60 1.0 0.02 0.02) = 0.010% HA ASN 89 - QG2 THR 39 13.84 +/- 3.72 0.877% * 0.3224% (0.57 1.0 0.02 0.02) = 0.006% HA LYS+ 78 - QG2 THR 39 20.49 +/- 4.19 0.505% * 0.5464% (0.96 1.0 0.02 0.02) = 0.006% HA LYS+ 55 - QG2 THR 39 16.88 +/- 3.76 0.533% * 0.2979% (0.52 1.0 0.02 0.02) = 0.003% HA VAL 73 - QG2 THR 39 12.94 +/- 2.66 0.827% * 0.1697% (0.30 1.0 0.02 0.02) = 0.003% HA VAL 73 - HG2 LYS+ 78 11.72 +/- 2.87 4.587% * 0.0281% (0.05 1.0 0.02 0.02) = 0.003% HA LEU 17 - QG2 THR 39 13.35 +/- 2.51 0.644% * 0.1747% (0.31 1.0 0.02 0.02) = 0.002% HA ASN 89 - HG2 LYS+ 78 16.24 +/- 2.97 1.671% * 0.0534% (0.09 1.0 0.02 0.02) = 0.002% HA THR 79 - QG2 THR 39 20.27 +/- 4.38 0.302% * 0.1574% (0.28 1.0 0.02 0.02) = 0.001% HA SER 77 - QG2 THR 39 18.97 +/- 3.26 0.386% * 0.1120% (0.20 1.0 0.02 0.02) = 0.001% HA CYS 123 - QG2 THR 39 19.79 +/- 6.09 0.540% * 0.0766% (0.13 1.0 0.02 0.02) = 0.001% HA LEU 17 - HG2 LYS+ 78 20.08 +/- 4.91 1.270% * 0.0289% (0.05 1.0 0.02 0.02) = 0.001% HA CYS 123 - HG2 LYS+ 78 16.63 +/- 7.49 1.993% * 0.0127% (0.02 1.0 0.02 0.02) = 0.001% HB THR 46 - HG2 LYS+ 78 24.81 +/- 5.10 0.284% * 0.0493% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HG2 LYS+ 78 26.16 +/- 5.46 0.188% * 0.0568% (0.10 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 78 24.52 +/- 5.24 0.180% * 0.0493% (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): 56 chemical-shift based assignments, quality = 0.0344, support = 2.77, residual support = 19.5: O HA SER 88 - HB3 SER 88 2.80 +/- 0.19 50.313% * 53.1381% (0.03 10.0 2.74 19.47) = 92.520% kept HA ASN 89 - HB3 SER 88 4.35 +/- 0.44 15.644% * 12.6711% (0.04 1.0 3.52 21.23) = 6.860% kept HA VAL 73 - HA VAL 125 17.32 +/- 5.94 0.866% * 5.6585% (0.71 1.0 0.10 0.02) = 0.170% kept HA ASN 57 - HB3 SER 88 17.35 +/- 6.80 5.403% * 0.3535% (0.06 1.0 0.08 0.02) = 0.066% HA VAL 73 - HB2 SER 77 10.12 +/- 1.77 1.668% * 1.1232% (0.69 1.0 0.02 0.02) = 0.065% HA VAL 73 - HB3 SER 77 9.38 +/- 1.96 2.074% * 0.5019% (0.31 1.0 0.02 0.02) = 0.036% HA LYS+ 117 - HB2 SER 77 19.11 +/- 5.46 0.955% * 0.6385% (0.39 1.0 0.02 0.02) = 0.021% HA LYS+ 117 - HA VAL 125 18.05 +/- 4.93 0.834% * 0.6546% (0.40 1.0 0.02 0.02) = 0.019% HA LYS+ 117 - HB3 SER 77 18.47 +/- 5.39 1.653% * 0.2853% (0.18 1.0 0.02 0.02) = 0.016% HA ALA 37 - HA VAL 125 26.69 +/- 9.62 0.376% * 1.1562% (0.71 1.0 0.02 0.02) = 0.015% HA ASN 57 - HB2 SER 77 21.96 +/- 5.44 0.321% * 1.1252% (0.69 1.0 0.02 0.02) = 0.012% HA TRP 51 - HB3 SER 88 17.55 +/- 5.14 4.051% * 0.0842% (0.05 1.0 0.02 0.02) = 0.012% HA2 GLY 26 - HA VAL 125 25.13 +/- 6.98 0.422% * 0.7942% (0.49 1.0 0.02 0.02) = 0.012% HA ASN 89 - HB2 SER 77 15.06 +/- 1.68 0.381% * 0.8657% (0.53 1.0 0.02 0.02) = 0.011% HA LYS+ 60 - HB2 SER 77 21.84 +/- 6.02 0.282% * 1.1178% (0.69 1.0 0.02 0.02) = 0.011% HB3 HIS+ 4 - HB2 SER 77 24.87 +/- 6.90 0.347% * 0.9030% (0.55 1.0 0.02 0.02) = 0.011% HA TRP 51 - HA VAL 125 26.61 +/- 7.59 0.286% * 1.0369% (0.64 1.0 0.02 0.02) = 0.010% HA THR 38 - HA VAL 125 25.72 +/- 8.40 0.220% * 1.0937% (0.67 1.0 0.02 0.02) = 0.008% HA ASN 89 - HA VAL 125 19.77 +/- 5.09 0.260% * 0.8875% (0.54 1.0 0.02 0.02) = 0.008% HA1 GLY 26 - HA VAL 125 25.13 +/- 6.84 0.512% * 0.3944% (0.24 1.0 0.02 0.02) = 0.007% HA LYS+ 60 - HA VAL 125 26.45 +/- 6.94 0.172% * 1.1460% (0.70 1.0 0.02 0.02) = 0.007% HA2 GLY 26 - HB2 SER 77 21.07 +/- 5.06 0.252% * 0.7747% (0.48 1.0 0.02 0.02) = 0.007% HA SER 88 - HB2 SER 77 17.37 +/- 2.36 0.288% * 0.6385% (0.39 1.0 0.02 0.02) = 0.006% HA ASN 89 - HB3 SER 77 14.31 +/- 2.00 0.474% * 0.3868% (0.24 1.0 0.02 0.02) = 0.006% HA THR 38 - HB2 SER 77 24.36 +/- 4.13 0.171% * 1.0668% (0.65 1.0 0.02 0.02) = 0.006% HA ASN 57 - HB3 SER 77 21.45 +/- 5.33 0.344% * 0.5028% (0.31 1.0 0.02 0.02) = 0.006% HA LYS+ 60 - HB3 SER 77 21.21 +/- 5.72 0.293% * 0.4994% (0.31 1.0 0.02 0.02) = 0.005% HA SER 88 - HA VAL 125 20.55 +/- 5.42 0.221% * 0.6546% (0.40 1.0 0.02 0.02) = 0.005% HA VAL 73 - HB3 SER 88 10.22 +/- 1.69 1.422% * 0.0935% (0.06 1.0 0.02 0.02) = 0.005% HA TRP 51 - HB2 SER 77 23.47 +/- 3.73 0.129% * 1.0114% (0.62 1.0 0.02 0.02) = 0.005% HA ASN 57 - HA VAL 125 27.29 +/- 7.93 0.104% * 1.1537% (0.71 1.0 0.02 0.02) = 0.004% HA ALA 37 - HB2 SER 77 26.03 +/- 3.95 0.102% * 1.1277% (0.69 1.0 0.02 0.02) = 0.004% HA2 GLY 26 - HB3 SER 77 20.51 +/- 5.07 0.321% * 0.3461% (0.21 1.0 0.02 0.02) = 0.004% HB3 HIS+ 4 - HB3 SER 77 24.11 +/- 6.63 0.266% * 0.4035% (0.25 1.0 0.02 0.02) = 0.004% HA SER 88 - HB3 SER 77 16.65 +/- 2.63 0.365% * 0.2853% (0.18 1.0 0.02 0.02) = 0.004% HA1 GLY 26 - HB2 SER 77 21.14 +/- 5.18 0.255% * 0.3847% (0.24 1.0 0.02 0.02) = 0.003% HA THR 38 - HB3 SER 77 23.64 +/- 3.79 0.177% * 0.4767% (0.29 1.0 0.02 0.02) = 0.003% HA2 GLY 26 - HB3 SER 88 14.99 +/- 4.06 1.156% * 0.0645% (0.04 1.0 0.02 0.02) = 0.003% HA LYS+ 117 - HB3 SER 88 11.85 +/- 2.86 1.280% * 0.0531% (0.03 1.0 0.02 0.02) = 0.002% HA TRP 51 - HB3 SER 77 22.92 +/- 3.58 0.146% * 0.4519% (0.28 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HB3 SER 77 20.59 +/- 5.16 0.324% * 0.1719% (0.11 1.0 0.02 0.02) = 0.002% HA ALA 37 - HB3 SER 77 25.25 +/- 3.88 0.110% * 0.5039% (0.31 1.0 0.02 0.02) = 0.002% HA THR 38 - HB3 SER 88 17.62 +/- 4.57 0.621% * 0.0888% (0.05 1.0 0.02 0.02) = 0.002% HB3 HIS+ 4 - HA VAL 125 30.02 +/- 5.85 0.058% * 0.9258% (0.57 1.0 0.02 0.02) = 0.002% HA MET 1 - HB2 SER 77 27.22 +/- 6.39 0.099% * 0.5056% (0.31 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HB3 SER 88 15.24 +/- 4.26 1.495% * 0.0320% (0.02 1.0 0.02 0.02) = 0.002% HA HIS+ 3 - HB2 SER 77 24.81 +/- 5.34 0.162% * 0.2812% (0.17 1.0 0.02 0.02) = 0.002% HA ALA 37 - HB3 SER 88 19.48 +/- 4.80 0.432% * 0.0939% (0.06 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HB3 SER 88 17.80 +/- 4.14 0.337% * 0.0930% (0.06 1.0 0.02 0.02) = 0.001% HA MET 1 - HB3 SER 88 22.13 +/- 7.04 0.554% * 0.0421% (0.03 1.0 0.02 0.02) = 0.001% HB3 HIS+ 4 - HB3 SER 88 20.64 +/- 5.52 0.304% * 0.0752% (0.05 1.0 0.02 0.02) = 0.001% HA MET 1 - HB3 SER 77 26.65 +/- 6.15 0.101% * 0.2259% (0.14 1.0 0.02 0.02) = 0.001% HA MET 1 - HA VAL 125 32.45 +/- 6.19 0.043% * 0.5184% (0.32 1.0 0.02 0.02) = 0.001% HA HIS+ 3 - HB3 SER 77 24.09 +/- 5.18 0.146% * 0.1256% (0.08 1.0 0.02 0.02) = 0.001% HA HIS+ 3 - HA VAL 125 30.01 +/- 4.98 0.050% * 0.2883% (0.18 1.0 0.02 0.02) = 0.001% HA HIS+ 3 - HB3 SER 88 20.53 +/- 5.24 0.358% * 0.0234% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.29 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): 14 chemical-shift based assignments, quality = 0.435, support = 1.06, residual support = 7.92: O HB THR 39 - QG2 THR 39 2.16 +/- 0.01 84.607% * 59.7467% (0.41 10.0 1.00 1.00 7.67) = 95.535% kept HB THR 38 - QG2 THR 39 5.53 +/- 0.86 6.617% * 33.7471% (0.99 1.0 1.00 2.34 13.55) = 4.220% kept HB3 SER 77 - HG2 LYS+ 78 7.24 +/- 0.79 2.647% * 2.3878% (0.13 1.0 1.00 1.26 14.44) = 0.119% kept T HA LYS+ 44 - QG2 THR 39 7.98 +/- 1.24 2.170% * 2.8123% (0.96 1.0 10.00 0.02 0.02) = 0.115% kept HA ASN 89 - QG2 THR 39 13.84 +/- 3.72 0.713% * 0.2896% (0.99 1.0 1.00 0.02 0.02) = 0.004% HB3 SER 77 - QG2 THR 39 18.68 +/- 3.74 0.659% * 0.2254% (0.77 1.0 1.00 0.02 0.02) = 0.003% T HA LYS+ 44 - HG2 LYS+ 78 22.95 +/- 4.38 0.115% * 0.4713% (0.16 1.0 10.00 0.02 0.02) = 0.001% HB3 SER 85 - QG2 THR 39 16.30 +/- 4.81 0.793% * 0.0647% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS+ 5 - QG2 THR 39 19.23 +/- 4.83 0.396% * 0.1091% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - HG2 LYS+ 78 16.24 +/- 2.97 0.500% * 0.0485% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 85 - HG2 LYS+ 78 14.54 +/- 2.26 0.421% * 0.0108% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB THR 38 - HG2 LYS+ 78 25.27 +/- 5.10 0.091% * 0.0483% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB THR 39 - HG2 LYS+ 78 25.25 +/- 5.36 0.169% * 0.0200% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - HG2 LYS+ 78 28.28 +/- 8.02 0.103% * 0.0183% (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 30 (3.95, -0.03, 22.35 ppm): 10 chemical-shift based assignments, quality = 0.251, support = 2.94, residual support = 75.9: HA LEU 74 - QD1 LEU 74 3.61 +/- 0.59 34.813% * 36.1841% (0.18 3.87 123.16) = 59.885% kept HA ASN 89 - QD1 LEU 74 5.46 +/- 2.05 19.796% * 35.1704% (0.39 1.74 5.64) = 33.099% kept HB3 CYS 121 - QD1 LEU 74 11.17 +/- 4.09 7.003% * 11.0074% (0.23 0.93 5.44) = 3.665% kept HA VAL 122 - QD1 LEU 74 12.35 +/- 3.92 1.990% * 12.7951% (0.28 0.89 4.34) = 1.210% kept HA ALA 93 - QD1 LEU 74 7.68 +/- 2.46 12.478% * 1.7493% (0.24 0.14 0.02) = 1.038% kept HA ILE 48 - QD1 LEU 74 10.76 +/- 3.19 10.688% * 1.7649% (0.07 0.49 0.10) = 0.897% kept HA1 GLY 114 - QD1 LEU 74 10.64 +/- 2.86 4.272% * 0.4166% (0.40 0.02 0.02) = 0.085% HB3 SER 77 - QD1 LEU 74 8.52 +/- 1.33 3.626% * 0.3576% (0.34 0.02 0.02) = 0.062% HA LYS+ 44 - QD1 LEU 74 11.43 +/- 2.90 1.831% * 0.3978% (0.38 0.02 0.02) = 0.035% HB THR 96 - QD1 LEU 74 9.18 +/- 1.71 3.504% * 0.1567% (0.15 0.02 0.02) = 0.026% Distance limit 5.44 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 = 0.126, support = 3.01, residual support = 16.2: HA ASN 89 - HB3 SER 88 4.35 +/- 0.44 39.130% * 58.5629% (0.12 3.52 21.23) = 75.534% kept HD2 PRO 104 - HB3 SER 88 5.67 +/- 1.36 23.641% * 30.8567% (0.15 1.47 0.68) = 24.045% kept HA ILE 48 - HA VAL 125 23.76 +/- 7.03 1.062% * 2.0030% (0.72 0.02 0.02) = 0.070% HD2 PRO 104 - HA VAL 125 19.47 +/- 5.02 0.721% * 1.8405% (0.66 0.02 0.02) = 0.044% HA ILE 48 - HB3 SER 88 15.18 +/- 3.26 2.624% * 0.4567% (0.16 0.02 0.02) = 0.039% HD2 PRO 31 - HB3 SER 88 11.07 +/- 2.55 3.841% * 0.3040% (0.11 0.02 0.02) = 0.038% HD2 PRO 31 - HA VAL 125 21.60 +/- 6.33 0.780% * 1.3335% (0.48 0.02 0.02) = 0.034% HA ASN 89 - HA VAL 125 19.77 +/- 5.09 0.699% * 1.4605% (0.52 0.02 0.02) = 0.034% HD2 PRO 112 - HB2 SER 77 19.83 +/- 6.28 7.760% * 0.0846% (0.03 0.02 0.02) = 0.022% HD2 PRO 104 - HB3 SER 77 13.07 +/- 2.10 1.940% * 0.3346% (0.12 0.02 0.02) = 0.021% HD2 PRO 104 - HB2 SER 77 13.84 +/- 1.94 1.528% * 0.3508% (0.13 0.02 0.02) = 0.018% HD2 PRO 112 - HA VAL 125 22.17 +/- 6.88 0.951% * 0.4439% (0.16 0.02 0.02) = 0.014% HD2 PRO 112 - HB3 SER 77 19.29 +/- 6.02 5.200% * 0.0807% (0.03 0.02 0.02) = 0.014% HA ASN 89 - HB3 SER 77 14.31 +/- 2.00 1.537% * 0.2655% (0.10 0.02 0.02) = 0.013% HD2 PRO 112 - HB3 SER 88 11.56 +/- 2.96 3.791% * 0.1012% (0.04 0.02 0.02) = 0.013% HA ASN 89 - HB2 SER 77 15.06 +/- 1.68 1.177% * 0.2784% (0.10 0.02 0.02) = 0.011% HD2 PRO 31 - HB3 SER 77 17.47 +/- 3.30 1.188% * 0.2424% (0.09 0.02 0.02) = 0.009% HA ILE 48 - HB3 SER 77 20.13 +/- 4.38 0.781% * 0.3641% (0.13 0.02 0.02) = 0.009% HA ILE 48 - HB2 SER 77 20.78 +/- 4.65 0.722% * 0.3818% (0.14 0.02 0.02) = 0.009% HD2 PRO 31 - HB2 SER 77 18.20 +/- 3.52 0.927% * 0.2542% (0.09 0.02 0.02) = 0.008% 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 = 0.197, support = 1.6, residual support = 5.02: HA ASN 89 - QD1 LEU 74 5.46 +/- 2.05 70.401% * 76.8171% (0.20 1.74 5.64) = 88.740% kept HA ILE 48 - QD1 LEU 74 10.76 +/- 3.19 29.599% * 23.1829% (0.21 0.49 0.10) = 11.260% kept Distance limit 5.50 A violated in 2 structures by 0.25 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): 15 chemical-shift based assignments, quality = 0.334, support = 1.35, residual support = 1.85: HA1 GLY 58 - QG2 VAL 62 9.11 +/- 1.66 8.533% * 57.0429% (0.36 1.80 2.73) = 56.759% kept HG2 GLU- 56 - QG2 VAL 62 11.12 +/- 3.02 8.120% * 30.5651% (0.41 0.86 0.66) = 28.941% kept HG3 GLU- 75 - QG2 VAL 73 5.85 +/- 1.84 19.872% * 2.4141% (0.04 0.77 1.92) = 5.594% kept HA1 GLY 58 - QG2 VAL 99 10.40 +/- 4.10 11.052% * 2.8852% (0.05 0.65 0.02) = 3.718% kept HB VAL 80 - QG2 VAL 73 8.30 +/- 3.30 14.024% * 1.6976% (0.14 0.14 0.02) = 2.776% kept HG3 GLU- 75 - QG2 VAL 99 8.42 +/- 3.33 14.672% * 0.7300% (0.03 0.32 0.02) = 1.249% kept HA1 GLY 58 - QG2 VAL 73 15.01 +/- 3.61 1.790% * 1.7834% (0.07 0.29 0.02) = 0.372% kept HG3 GLU- 10 - QG2 VAL 62 16.78 +/- 4.30 1.908% * 0.6563% (0.38 0.02 0.02) = 0.146% kept HB VAL 80 - QG2 VAL 62 19.31 +/- 4.32 0.797% * 1.2698% (0.73 0.02 0.02) = 0.118% kept HG3 GLU- 75 - QG2 VAL 62 16.59 +/- 3.94 2.402% * 0.3259% (0.19 0.02 0.02) = 0.091% HG3 GLU- 10 - QG2 VAL 73 16.91 +/- 5.36 5.358% * 0.1258% (0.07 0.02 0.02) = 0.079% HB VAL 80 - QG2 VAL 99 13.24 +/- 3.57 2.596% * 0.1768% (0.10 0.02 0.02) = 0.054% HG2 GLU- 56 - QG2 VAL 99 13.81 +/- 4.11 4.205% * 0.0992% (0.06 0.02 0.02) = 0.049% HG3 GLU- 10 - QG2 VAL 99 15.52 +/- 4.87 3.642% * 0.0914% (0.05 0.02 0.02) = 0.039% HG2 GLU- 56 - QG2 VAL 73 17.83 +/- 4.47 1.030% * 0.1366% (0.08 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.08 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): 9 chemical-shift based assignments, quality = 0.32, support = 1.97, residual support = 5.07: HB2 PRO 104 - QD1 LEU 74 5.85 +/- 2.12 26.343% * 48.0318% (0.35 2.50 6.95) = 60.234% kept HB3 LYS+ 72 - QD1 LEU 74 6.41 +/- 1.95 21.777% * 21.3034% (0.34 1.14 2.18) = 22.085% kept HB2 LYS+ 66 - QD1 LEU 74 11.08 +/- 3.88 12.030% * 15.5019% (0.21 1.35 1.43) = 8.878% kept HB3 ARG+ 84 - QD1 LEU 74 8.62 +/- 2.12 15.231% * 9.5986% (0.14 1.26 3.99) = 6.960% kept HB3 PRO 59 - QD1 LEU 74 13.07 +/- 4.12 9.322% * 2.5368% (0.15 0.30 0.02) = 1.126% kept HG3 LYS+ 120 - QD1 LEU 74 12.40 +/- 3.83 6.660% * 1.2417% (0.13 0.18 0.02) = 0.394% kept HB2 PRO 59 - QD1 LEU 74 13.09 +/- 3.88 4.004% * 1.5386% (0.09 0.30 0.02) = 0.293% kept HG3 PRO 112 - QD1 LEU 74 12.24 +/- 2.92 3.069% * 0.1668% (0.15 0.02 0.02) = 0.024% HB2 GLU- 10 - QD1 LEU 74 15.27 +/- 3.06 1.563% * 0.0803% (0.07 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 50 (1.74, 0.95, 22.34 ppm): 18 chemical-shift based assignments, quality = 0.444, support = 1.15, residual support = 12.5: HB ILE 48 - QG2 VAL 62 4.96 +/- 1.48 20.099% * 32.5701% (0.33 1.28 19.75) = 62.828% kept HB3 GLU- 50 - QG2 VAL 62 9.33 +/- 1.96 5.686% * 57.5932% (0.73 1.01 0.02) = 31.431% kept HB2 ARG+ 84 - QG2 VAL 73 9.43 +/- 2.73 8.796% * 5.2359% (0.09 0.74 0.13) = 4.420% kept HB VAL 94 - QG2 VAL 73 5.35 +/- 2.63 21.736% * 0.1744% (0.11 0.02 21.98) = 0.364% kept HB2 GLN 16 - QG2 VAL 73 11.37 +/- 3.10 4.889% * 0.5572% (0.04 0.19 0.02) = 0.261% kept HB2 HIS+ 7 - QG2 VAL 62 17.05 +/- 4.46 1.641% * 0.8245% (0.53 0.02 0.02) = 0.130% kept HB3 GLU- 50 - QG2 VAL 99 11.58 +/- 2.75 7.798% * 0.1710% (0.11 0.02 0.02) = 0.128% kept HB VAL 94 - QG2 VAL 62 14.39 +/- 2.79 1.322% * 0.8793% (0.57 0.02 0.02) = 0.112% kept HB VAL 94 - QG2 VAL 99 10.39 +/- 2.25 5.337% * 0.1324% (0.09 0.02 0.02) = 0.068% HB2 GLN 16 - QG2 VAL 62 13.98 +/- 2.92 1.694% * 0.3026% (0.20 0.02 0.02) = 0.049% HB2 ARG+ 84 - QG2 VAL 62 18.83 +/- 2.93 0.676% * 0.7152% (0.46 0.02 0.02) = 0.046% HB2 GLN 16 - QG2 VAL 99 11.07 +/- 5.07 9.160% * 0.0456% (0.03 0.02 1.61) = 0.040% HB ILE 48 - QG2 VAL 99 11.15 +/- 2.36 3.440% * 0.0768% (0.05 0.02 0.02) = 0.025% HB2 HIS+ 7 - QG2 VAL 99 15.98 +/- 5.08 2.010% * 0.1242% (0.08 0.02 0.02) = 0.024% HB2 ARG+ 84 - QG2 VAL 99 14.44 +/- 3.49 2.165% * 0.1077% (0.07 0.02 0.02) = 0.022% HB2 HIS+ 7 - QG2 VAL 73 17.57 +/- 5.04 1.316% * 0.1636% (0.11 0.02 0.02) = 0.021% HB ILE 48 - QG2 VAL 73 14.34 +/- 2.47 1.555% * 0.1012% (0.07 0.02 0.02) = 0.015% HB3 GLU- 50 - QG2 VAL 73 16.24 +/- 2.88 0.680% * 0.2252% (0.15 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 51 (1.68, -0.03, 22.32 ppm): 6 chemical-shift based assignments, quality = 0.208, support = 1.97, residual support = 2.95: HG3 ARG+ 84 - QD1 LEU 74 8.25 +/- 1.84 20.995% * 47.0209% (0.14 3.13 3.99) = 47.201% kept HB VAL 99 - QD1 LEU 74 7.48 +/- 2.28 24.086% * 25.7638% (0.39 0.61 0.69) = 29.670% kept HB3 MET 97 - QD1 LEU 74 7.31 +/- 2.24 28.366% * 12.9647% (0.07 1.68 4.88) = 17.584% kept HB3 MET 126 - QD1 LEU 74 14.74 +/- 6.25 13.332% * 6.9828% (0.32 0.20 0.02) = 4.451% kept HB2 HIS+ 8 - QD1 LEU 74 16.33 +/- 3.11 2.090% * 6.4181% (0.14 0.43 0.02) = 0.641% kept HD3 LYS+ 55 - QD1 LEU 74 13.95 +/- 4.21 11.131% * 0.8497% (0.39 0.02 0.02) = 0.452% kept Distance limit 5.50 A violated in 2 structures by 0.41 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 = 0.0933, support = 5.38, residual support = 118.8: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 71.994% * 65.2577% (0.09 10.0 5.51 123.16) = 96.168% kept HB3 LEU 67 - QD1 LEU 74 9.70 +/- 3.34 3.538% * 26.1200% (0.23 1.0 3.18 16.17) = 1.892% kept HB2 LYS+ 72 - QD1 LEU 74 6.65 +/- 2.00 14.033% * 4.7286% (0.12 1.0 1.13 2.18) = 1.358% kept HG3 LYS+ 72 - QD1 LEU 74 7.66 +/- 2.15 7.939% * 3.5120% (0.08 1.0 1.17 2.18) = 0.571% kept QB ALA 70 - QD1 LEU 74 8.24 +/- 1.48 1.812% * 0.2705% (0.37 1.0 0.02 0.02) = 0.010% HD3 LYS+ 108 - QD1 LEU 74 11.79 +/- 2.14 0.684% * 0.1112% (0.15 1.0 0.02 0.02) = 0.002% 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 = 0.157, support = 2.25, residual support = 31.8: QG2 THR 79 - HG2 LYS+ 78 2.75 +/- 0.54 69.377% * 79.7991% (0.15 2.28 32.10) = 98.919% kept QG2 THR 96 - QG2 THR 39 11.05 +/- 4.12 16.819% * 1.8597% (0.41 0.02 0.02) = 0.559% kept QG2 THR 95 - QG2 THR 39 11.47 +/- 3.64 3.955% * 2.0280% (0.45 0.02 0.02) = 0.143% kept QG2 THR 61 - QG2 THR 39 10.66 +/- 1.84 1.866% * 4.1758% (0.92 0.02 0.02) = 0.139% kept QG2 THR 95 - HG2 LYS+ 78 13.54 +/- 5.04 3.359% * 1.6506% (0.07 0.10 0.02) = 0.099% HG LEU 74 - QG2 THR 39 13.55 +/- 2.59 0.833% * 4.4837% (0.99 0.02 0.02) = 0.067% QG2 THR 79 - QG2 THR 39 17.34 +/- 3.89 0.553% * 4.2791% (0.94 0.02 0.02) = 0.042% HG LEU 74 - HG2 LYS+ 78 12.77 +/- 1.80 1.330% * 0.7349% (0.16 0.02 0.02) = 0.017% QG2 THR 96 - HG2 LYS+ 78 14.05 +/- 3.83 1.419% * 0.3048% (0.07 0.02 0.02) = 0.008% QG2 THR 61 - HG2 LYS+ 78 20.80 +/- 4.97 0.490% * 0.6844% (0.15 0.02 0.02) = 0.006% Distance limit 4.68 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 = 0.159, support = 4.56, residual support = 19.5: QG2 VAL 105 - HB3 SER 88 5.31 +/- 2.86 14.442% * 28.3370% (0.14 4.24 7.81) = 46.422% kept QG2 VAL 87 - HB3 SER 88 5.04 +/- 0.76 8.123% * 48.4428% (0.18 5.66 35.28) = 44.637% kept QD1 LEU 17 - HB3 SER 88 8.02 +/- 4.97 8.052% * 4.3066% (0.12 0.75 0.02) = 3.933% kept QG1 VAL 105 - HB3 SER 88 6.92 +/- 2.33 3.364% * 5.8508% (0.11 1.11 7.81) = 2.233% kept HG LEU 74 - HB3 SER 88 9.50 +/- 2.28 3.520% * 3.8200% (0.15 0.54 0.02) = 1.525% kept QD1 LEU 67 - HA VAL 125 18.36 +/- 7.32 4.173% * 0.5837% (0.61 0.02 0.02) = 0.276% kept QG2 VAL 73 - HA VAL 125 14.42 +/- 5.32 2.142% * 0.8201% (0.86 0.02 0.02) = 0.199% kept QG2 VAL 99 - HB3 SER 88 12.74 +/- 2.74 4.342% * 0.2232% (0.23 0.02 0.02) = 0.110% kept QG2 VAL 99 - HA VAL 125 15.70 +/- 6.28 1.168% * 0.8039% (0.84 0.02 0.02) = 0.106% kept HG13 ILE 68 - HB3 SER 88 11.04 +/- 3.40 4.064% * 0.1803% (0.19 0.02 0.02) = 0.083% QG2 VAL 73 - HB3 SER 77 7.24 +/- 2.32 5.088% * 0.1035% (0.11 0.02 0.02) = 0.060% QG1 VAL 80 - HA VAL 125 13.90 +/- 5.25 1.879% * 0.1892% (0.20 0.02 0.02) = 0.040% QG1 VAL 47 - HA VAL 125 19.73 +/- 6.19 0.593% * 0.5154% (0.54 0.02 0.02) = 0.035% QG2 VAL 73 - HB3 SER 88 9.51 +/- 1.56 1.063% * 0.2277% (0.24 0.02 0.02) = 0.027% QG2 VAL 73 - HB2 SER 77 7.81 +/- 1.89 2.473% * 0.0961% (0.10 0.02 0.02) = 0.027% QD1 LEU 67 - HB3 SER 88 12.50 +/- 2.99 1.213% * 0.1621% (0.17 0.02 0.02) = 0.022% QG2 VAL 99 - HB3 SER 77 10.40 +/- 2.97 1.324% * 0.1014% (0.11 0.02 0.02) = 0.015% QG1 VAL 105 - HB3 SER 77 12.13 +/- 4.22 2.691% * 0.0481% (0.05 0.02 0.02) = 0.015% QG1 VAL 47 - HB3 SER 88 12.51 +/- 3.70 0.882% * 0.1431% (0.15 0.02 0.02) = 0.014% QD1 LEU 17 - HA VAL 125 17.53 +/- 4.89 0.288% * 0.4136% (0.43 0.02 0.02) = 0.014% QG2 VAL 87 - HA VAL 125 17.78 +/- 4.20 0.188% * 0.6171% (0.65 0.02 0.02) = 0.013% QG2 VAL 99 - HB2 SER 77 10.76 +/- 3.36 1.230% * 0.0942% (0.10 0.02 0.02) = 0.013% HG LEU 74 - HA VAL 125 17.65 +/- 5.45 0.225% * 0.5142% (0.54 0.02 0.02) = 0.013% QG2 VAL 62 - HA VAL 125 21.06 +/- 7.51 0.734% * 0.1488% (0.16 0.02 0.02) = 0.012% QG1 VAL 80 - HB3 SER 77 7.01 +/- 1.92 4.408% * 0.0239% (0.02 0.02 0.41) = 0.012% QD1 LEU 17 - HB3 SER 77 14.40 +/- 3.97 1.905% * 0.0522% (0.05 0.02 0.02) = 0.011% HG13 ILE 68 - HA VAL 125 20.02 +/- 6.38 0.152% * 0.6494% (0.68 0.02 0.02) = 0.011% QG2 VAL 105 - HA VAL 125 17.08 +/- 4.17 0.191% * 0.4811% (0.50 0.02 0.02) = 0.010% QG1 VAL 80 - HB2 SER 77 7.24 +/- 1.82 3.935% * 0.0222% (0.02 0.02 0.41) = 0.010% QG1 VAL 105 - HA VAL 125 17.59 +/- 4.39 0.208% * 0.3810% (0.40 0.02 0.02) = 0.009% QG2 VAL 105 - HB3 SER 77 11.73 +/- 3.71 1.254% * 0.0607% (0.06 0.02 0.02) = 0.009% QD1 LEU 17 - HB2 SER 77 15.05 +/- 3.86 1.516% * 0.0485% (0.05 0.02 0.02) = 0.008% HG LEU 74 - HB3 SER 77 9.71 +/- 1.32 0.988% * 0.0649% (0.07 0.02 0.02) = 0.007% QG1 VAL 105 - HB2 SER 77 12.74 +/- 3.95 1.292% * 0.0447% (0.05 0.02 0.02) = 0.007% QG2 ILE 29 - HB3 SER 88 11.06 +/- 3.27 1.754% * 0.0319% (0.03 0.02 0.02) = 0.006% HG LEU 74 - HB2 SER 77 10.42 +/- 1.39 0.788% * 0.0603% (0.06 0.02 0.02) = 0.005% QG2 VAL 105 - HB2 SER 77 12.36 +/- 3.39 0.836% * 0.0564% (0.06 0.02 0.02) = 0.005% HG12 ILE 68 - HB3 SER 88 11.33 +/- 3.33 1.352% * 0.0319% (0.03 0.02 0.02) = 0.005% QG1 VAL 80 - HB3 SER 88 12.28 +/- 2.81 0.774% * 0.0525% (0.05 0.02 0.02) = 0.005% HG12 ILE 29 - HB3 SER 88 13.81 +/- 3.37 0.539% * 0.0467% (0.05 0.02 0.02) = 0.003% QG1 VAL 47 - HB3 SER 77 17.40 +/- 4.06 0.378% * 0.0650% (0.07 0.02 0.02) = 0.003% QD1 LEU 67 - HB3 SER 77 16.31 +/- 3.36 0.324% * 0.0737% (0.08 0.02 0.02) = 0.003% QD1 LEU 67 - HB2 SER 77 16.92 +/- 3.69 0.317% * 0.0684% (0.07 0.02 0.02) = 0.002% QG1 VAL 47 - HB2 SER 77 17.94 +/- 4.41 0.357% * 0.0604% (0.06 0.02 0.02) = 0.002% QG2 VAL 87 - HB3 SER 77 15.53 +/- 1.91 0.263% * 0.0779% (0.08 0.02 0.02) = 0.002% QG2 ILE 29 - HA VAL 125 19.84 +/- 5.26 0.161% * 0.1150% (0.12 0.02 0.02) = 0.002% QG2 VAL 62 - HB3 SER 88 14.78 +/- 3.37 0.449% * 0.0413% (0.04 0.02 0.02) = 0.002% HG13 ILE 68 - HB3 SER 77 16.24 +/- 1.96 0.213% * 0.0820% (0.09 0.02 0.02) = 0.002% HG12 ILE 68 - HA VAL 125 20.13 +/- 6.29 0.149% * 0.1150% (0.12 0.02 0.02) = 0.002% QG2 VAL 87 - HB2 SER 77 16.09 +/- 1.98 0.226% * 0.0723% (0.08 0.02 0.02) = 0.002% HG12 ILE 29 - HA VAL 125 23.96 +/- 6.32 0.089% * 0.1682% (0.18 0.02 0.02) = 0.002% HG13 ILE 68 - HB2 SER 77 16.95 +/- 2.34 0.195% * 0.0761% (0.08 0.02 0.02) = 0.002% QG2 ILE 29 - HB3 SER 77 16.29 +/- 3.02 0.317% * 0.0145% (0.02 0.02 0.02) = 0.001% QG2 VAL 62 - HB3 SER 77 18.70 +/- 3.64 0.224% * 0.0188% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 SER 77 19.27 +/- 4.05 0.227% * 0.0174% (0.02 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 SER 77 16.84 +/- 3.18 0.270% * 0.0135% (0.01 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 77 16.27 +/- 2.39 0.239% * 0.0145% (0.02 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 SER 77 16.98 +/- 2.76 0.217% * 0.0135% (0.01 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 SER 77 19.37 +/- 3.51 0.124% * 0.0212% (0.02 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 SER 77 20.01 +/- 3.80 0.108% * 0.0197% (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): 11 chemical-shift based assignments, quality = 0.112, support = 4.47, residual support = 93.5: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 41.297% * 38.1924% (0.06 10.0 5.51 123.16) = 71.633% kept QD1 ILE 68 - QD1 LEU 74 5.78 +/- 2.10 17.337% * 17.2920% (0.35 1.0 1.52 6.22) = 13.616% kept QG2 ILE 101 - QD1 LEU 74 3.51 +/- 1.24 24.340% * 11.9118% (0.16 1.0 2.31 33.19) = 13.168% kept QG2 ILE 48 - QD1 LEU 74 9.02 +/- 2.93 2.307% * 4.2529% (0.20 1.0 0.65 0.10) = 0.446% kept QD1 LEU 9 - QD1 LEU 74 12.46 +/- 2.87 0.522% * 14.1283% (0.31 1.0 1.37 1.98) = 0.335% kept HG2 PRO 59 - QD1 LEU 74 13.07 +/- 4.12 9.997% * 0.6725% (0.07 1.0 0.30 0.02) = 0.305% kept HG LEU 67 - QD1 LEU 74 10.36 +/- 3.62 2.255% * 1.7977% (0.06 1.0 0.89 16.17) = 0.184% kept QD2 LEU 9 - QD1 LEU 74 13.07 +/- 3.05 0.489% * 6.9658% (0.35 1.0 0.61 1.98) = 0.155% kept HG3 LYS+ 66 - QD1 LEU 74 11.00 +/- 3.65 0.745% * 4.5188% (0.27 1.0 0.51 1.43) = 0.153% kept QG2 VAL 40 - QD1 LEU 74 11.52 +/- 2.65 0.415% * 0.2222% (0.34 1.0 0.02 0.02) = 0.004% HB2 LEU 9 - QD1 LEU 74 14.97 +/- 3.63 0.296% * 0.0456% (0.07 1.0 0.02 1.98) = 0.001% Distance limit 4.98 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 = 4.22, residual support = 122.2: O T QD2 LEU 74 - QD1 LEU 74 2.04 +/- 0.07 84.085% * 95.0867% (0.24 10.0 10.00 4.25 123.16) = 99.179% kept QG2 ILE 68 - QD1 LEU 74 6.85 +/- 2.08 13.753% * 4.7932% (0.25 1.0 1.00 0.95 6.22) = 0.818% kept QD2 LEU 43 - QD1 LEU 74 9.20 +/- 2.47 2.162% * 0.1201% (0.30 1.0 1.00 0.02 0.02) = 0.003% Distance limit 4.64 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 = 4.71, residual support = 44.5: HN VAL 62 - QG2 VAL 62 1.77 +/- 0.21 96.069% * 98.8481% (0.16 4.71 44.52) = 99.984% kept HN PHE 34 - QG2 VAL 62 11.82 +/- 3.06 1.668% * 0.5071% (0.19 0.02 0.02) = 0.009% HN SER 69 - QG2 VAL 62 9.12 +/- 2.45 1.953% * 0.2674% (0.10 0.02 0.02) = 0.005% HN THR 95 - QG2 VAL 62 14.51 +/- 3.22 0.310% * 0.3774% (0.14 0.02 0.02) = 0.001% Distance limit 4.94 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 = 2.67, residual support = 5.49: HN VAL 80 - QG2 THR 79 3.97 +/- 0.52 77.926% * 96.6955% (0.07 2.68 5.50) = 99.844% kept HN VAL 73 - QG2 THR 79 10.37 +/- 2.85 11.219% * 0.4883% (0.04 0.02 0.02) = 0.073% HN LYS+ 20 - QG2 THR 79 15.54 +/- 2.71 1.729% * 1.7213% (0.16 0.02 0.02) = 0.039% HN SER 85 - QG2 THR 79 9.93 +/- 1.23 8.091% * 0.3076% (0.03 0.02 0.02) = 0.033% HN THR 39 - QG2 THR 79 21.24 +/- 4.20 1.036% * 0.7873% (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 = 0.0756, support = 3.91, residual support = 22.4: HN VAL 73 - QG2 VAL 73 2.95 +/- 0.67 55.328% * 76.7588% (0.07 4.04 23.15) = 96.716% kept HN VAL 80 - QG2 VAL 73 8.31 +/- 2.99 14.007% * 6.8287% (0.09 0.30 0.02) = 2.178% kept HN LYS+ 20 - QG2 VAL 73 9.01 +/- 1.95 5.390% * 3.2057% (0.09 0.13 0.02) = 0.393% kept HN LYS+ 20 - QG2 VAL 99 8.24 +/- 2.59 7.814% * 1.3227% (0.06 0.09 0.02) = 0.235% kept HN LYS+ 20 - QG2 VAL 62 10.82 +/- 2.47 3.414% * 2.8142% (0.55 0.02 0.02) = 0.219% kept HN THR 39 - QG2 VAL 62 10.59 +/- 2.53 1.804% * 2.8142% (0.55 0.02 0.02) = 0.116% kept HN VAL 73 - QG2 VAL 62 14.61 +/- 2.93 1.022% * 2.2286% (0.43 0.02 0.02) = 0.052% HN VAL 73 - QG2 VAL 99 9.95 +/- 2.84 7.035% * 0.2407% (0.05 0.02 0.02) = 0.039% HN VAL 80 - QG2 VAL 62 20.06 +/- 3.83 0.367% * 2.7099% (0.53 0.02 0.02) = 0.023% HN THR 39 - QG2 VAL 99 14.74 +/- 3.53 1.947% * 0.3039% (0.06 0.02 0.02) = 0.013% HN THR 39 - QG2 VAL 73 14.57 +/- 2.53 0.782% * 0.4798% (0.09 0.02 0.02) = 0.009% HN VAL 80 - QG2 VAL 99 13.42 +/- 3.17 1.089% * 0.2926% (0.06 0.02 0.02) = 0.007% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 95 (8.45, 4.27, 63.48 ppm): 10 chemical-shift based assignments, quality = 0.233, support = 1.13, residual support = 3.89: HN LEU 74 - HA PRO 104 8.09 +/- 1.98 13.320% * 57.5205% (0.33 1.31 6.95) = 51.688% kept HN GLU- 75 - HA PRO 104 9.27 +/- 2.29 12.219% * 23.0401% (0.13 1.38 0.68) = 18.993% kept HN GLY 92 - HA PRO 104 6.53 +/- 1.96 25.753% * 10.6326% (0.16 0.49 0.18) = 18.474% kept HN GLU- 18 - HA PRO 104 9.11 +/- 5.61 23.121% * 6.3598% (0.05 1.06 1.34) = 9.921% kept HN GLU- 107 - HA PRO 104 7.94 +/- 0.96 13.251% * 0.6454% (0.24 0.02 0.02) = 0.577% kept HN LYS+ 113 - HA PRO 104 12.28 +/- 2.43 4.010% * 0.7710% (0.29 0.02 0.02) = 0.209% kept HN CYS 123 - HA PRO 104 17.60 +/- 3.62 2.605% * 0.3336% (0.13 0.02 0.02) = 0.059% HN HIS+ 14 - HA PRO 104 14.63 +/- 4.23 3.934% * 0.1759% (0.07 0.02 0.02) = 0.047% HN ARG+ 53 - HA PRO 104 19.26 +/- 4.32 1.051% * 0.3654% (0.14 0.02 0.02) = 0.026% HN HIS+ 6 - HA PRO 104 22.14 +/- 5.23 0.736% * 0.1557% (0.06 0.02 0.02) = 0.008% Distance limit 5.24 A violated in 0 structures by 0.25 A, kept. Peak 96 (8.48, 0.93, 22.17 ppm): 21 chemical-shift based assignments, quality = 0.0982, support = 2.71, residual support = 16.3: HN LEU 74 - QG2 VAL 73 3.43 +/- 0.67 36.348% * 20.5443% (0.02 3.76 23.45) = 69.540% kept HN GLU- 18 - QG1 VAL 47 11.83 +/- 3.23 2.918% * 47.4674% (0.46 0.47 0.02) = 12.900% kept HN GLY 92 - QG2 VAL 73 7.29 +/- 3.21 14.462% * 7.5873% (0.13 0.26 0.12) = 10.218% kept HN GLU- 107 - QG2 VAL 73 8.66 +/- 3.46 10.988% * 2.3002% (0.10 0.11 0.02) = 2.354% kept HN GLU- 18 - QG2 VAL 73 10.05 +/- 3.56 5.717% * 3.9283% (0.16 0.11 0.02) = 2.091% kept HN HIS+ 4 - QG2 VAL 62 16.42 +/- 6.30 2.620% * 5.3840% (0.07 0.36 0.02) = 1.314% kept HN HIS+ 4 - QG1 VAL 47 14.51 +/- 6.51 9.514% * 0.4619% (0.10 0.02 0.02) = 0.409% kept HN GLU- 10 - QG1 VAL 47 14.80 +/- 3.93 1.087% * 1.7998% (0.41 0.02 0.02) = 0.182% kept HN GLU- 10 - QG2 VAL 73 16.48 +/- 5.51 2.770% * 0.6139% (0.14 0.02 0.02) = 0.158% kept HN GLY 92 - QG1 VAL 47 14.82 +/- 2.78 0.844% * 1.7331% (0.39 0.02 0.02) = 0.136% kept HN LYS+ 113 - QG2 VAL 73 13.03 +/- 3.68 4.533% * 0.3173% (0.07 0.02 0.02) = 0.134% kept HN GLU- 18 - QG2 VAL 62 14.23 +/- 3.41 0.801% * 1.3086% (0.29 0.02 0.02) = 0.098% HN GLU- 107 - QG1 VAL 47 16.84 +/- 3.30 0.794% * 1.2585% (0.28 0.02 0.02) = 0.093% HN GLU- 10 - QG2 VAL 62 16.73 +/- 4.06 0.841% * 1.1581% (0.26 0.02 0.02) = 0.091% HN GLY 92 - QG2 VAL 62 16.00 +/- 3.67 0.844% * 1.1151% (0.25 0.02 0.02) = 0.088% HN LYS+ 113 - QG1 VAL 47 16.04 +/- 3.85 0.711% * 0.9302% (0.21 0.02 0.02) = 0.062% HN LEU 74 - QG1 VAL 47 12.35 +/- 3.01 1.764% * 0.3201% (0.07 0.02 0.02) = 0.053% HN GLU- 107 - QG2 VAL 62 18.74 +/- 2.86 0.397% * 0.8097% (0.18 0.02 0.02) = 0.030% HN LYS+ 113 - QG2 VAL 62 18.75 +/- 3.38 0.377% * 0.5985% (0.13 0.02 0.02) = 0.021% HN LEU 74 - QG2 VAL 62 13.89 +/- 2.97 0.933% * 0.2060% (0.05 0.02 0.02) = 0.018% HN HIS+ 4 - QG2 VAL 73 18.09 +/- 4.61 0.736% * 0.1576% (0.04 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 97 (8.26, 4.06, 63.54 ppm): 12 chemical-shift based assignments, quality = 0.0522, support = 5.16, residual support = 21.3: O HN SER 49 - HB2 SER 49 3.18 +/- 0.45 66.522% * 91.9970% (0.05 10.0 5.23 21.63) = 98.661% kept HN GLY 58 - HB2 SER 49 8.85 +/- 3.72 22.836% * 3.2709% (0.08 1.0 0.48 0.02) = 1.204% kept HN LEU 67 - HB2 SER 49 12.07 +/- 2.22 2.248% * 2.8152% (0.10 1.0 0.32 0.02) = 0.102% kept HN GLN 16 - HB2 SER 49 17.85 +/- 5.34 2.494% * 0.2870% (0.16 1.0 0.02 0.02) = 0.012% HN THR 106 - HB2 SER 49 20.59 +/- 3.74 1.190% * 0.3280% (0.18 1.0 0.02 0.02) = 0.006% HN GLU- 12 - HB2 SER 49 20.91 +/- 4.50 1.250% * 0.2140% (0.12 1.0 0.02 0.02) = 0.004% HN ASP- 115 - HB2 SER 49 20.08 +/- 4.73 0.649% * 0.3309% (0.19 1.0 0.02 0.02) = 0.003% HN HIS+ 7 - HB2 SER 49 20.16 +/- 5.83 0.800% * 0.2529% (0.14 1.0 0.02 0.02) = 0.003% HN LYS+ 81 - HB2 SER 49 24.29 +/- 5.46 0.458% * 0.1741% (0.10 1.0 0.02 0.02) = 0.001% HN ASN 89 - HB2 SER 49 17.82 +/- 3.31 0.590% * 0.1242% (0.07 1.0 0.02 0.02) = 0.001% HN MET 118 - HB2 SER 49 20.60 +/- 3.39 0.423% * 0.1611% (0.09 1.0 0.02 0.02) = 0.001% HN HIS+ 8 - HB2 SER 49 20.23 +/- 4.79 0.541% * 0.0448% (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 98 (8.25, 3.99, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 99 (8.23, 0.95, 22.08 ppm): 13 chemical-shift based assignments, quality = 0.173, support = 1.77, residual support = 5.28: HN GLU- 45 - QG2 VAL 62 4.99 +/- 2.40 37.552% * 29.7064% (0.11 2.53 10.22) = 48.133% kept HN SER 49 - QG2 VAL 62 6.08 +/- 1.36 19.396% * 34.7715% (0.25 1.34 0.35) = 29.101% kept HN LEU 67 - QG2 VAL 62 6.06 +/- 2.06 24.019% * 14.8025% (0.21 0.68 0.41) = 15.341% kept HN GLY 58 - QG2 VAL 62 9.38 +/- 1.94 9.354% * 18.1028% (0.23 0.75 2.73) = 7.306% kept HN VAL 94 - QG2 VAL 62 15.20 +/- 3.41 1.431% * 0.3797% (0.18 0.02 0.02) = 0.023% HN VAL 105 - QG2 VAL 62 15.42 +/- 2.73 1.438% * 0.3592% (0.17 0.02 0.02) = 0.022% HN GLU- 12 - QG2 VAL 62 18.12 +/- 3.81 1.114% * 0.3797% (0.18 0.02 0.02) = 0.018% HN ALA 11 - QG2 VAL 62 17.35 +/- 4.06 1.420% * 0.2751% (0.13 0.02 0.02) = 0.017% HN MET 118 - QG2 VAL 62 17.63 +/- 3.18 0.767% * 0.4536% (0.21 0.02 0.02) = 0.015% HN LYS+ 81 - QG2 VAL 62 20.42 +/- 3.70 0.445% * 0.4368% (0.21 0.02 0.02) = 0.008% HN ASP- 115 - QG2 VAL 62 17.13 +/- 3.32 1.240% * 0.1164% (0.06 0.02 0.02) = 0.006% HN THR 106 - QG2 VAL 62 17.02 +/- 2.49 0.822% * 0.1454% (0.07 0.02 0.02) = 0.005% HN LYS+ 117 - QG2 VAL 62 16.72 +/- 3.07 1.001% * 0.0708% (0.03 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 100 (7.85, 0.96, 22.06 ppm): 3 chemical-shift based assignments, quality = 0.0576, support = 5.25, residual support = 29.7: HN LYS+ 63 - QG2 VAL 62 3.01 +/- 0.66 91.432% * 98.4534% (0.06 5.25 29.72) = 99.922% kept HD22 ASN 89 - QG2 VAL 62 15.22 +/- 3.97 6.184% * 0.8800% (0.14 0.02 0.02) = 0.060% HN THR 38 - QG2 VAL 62 12.19 +/- 2.17 2.384% * 0.6666% (0.10 0.02 0.02) = 0.018% 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 = 0.538, support = 1.88, residual support = 4.63: HE3 TRP 51 - QG1 VAL 47 7.52 +/- 3.05 39.462% * 76.9733% (0.65 1.90 4.64) = 74.994% kept HE3 TRP 51 - QG2 VAL 47 7.24 +/- 3.20 45.097% * 22.3393% (0.20 1.83 4.64) = 24.872% kept HN ASP- 82 - QG1 VAL 47 17.86 +/- 3.92 8.040% * 0.5276% (0.42 0.02 0.02) = 0.105% kept HN ASP- 82 - QG2 VAL 47 18.01 +/- 3.69 7.401% * 0.1598% (0.13 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 9 structures by 1.63 A, kept. Peak 102 (7.33, 0.90, 22.16 ppm): 18 chemical-shift based assignments, quality = 0.612, support = 4.26, residual support = 44.7: HN VAL 47 - QG1 VAL 47 2.50 +/- 0.74 37.893% * 57.9939% (0.68 4.38 46.50) = 78.842% kept HN VAL 47 - QG2 VAL 47 3.25 +/- 0.57 22.067% * 21.3390% (0.24 4.62 46.50) = 16.894% kept HZ2 TRP 51 - QG1 VAL 47 9.31 +/- 2.94 6.530% * 14.2503% (0.93 0.79 4.64) = 3.338% kept HZ2 TRP 51 - QG2 VAL 47 8.88 +/- 3.20 4.383% * 4.1597% (0.32 0.66 4.64) = 0.654% kept QE PHE 34 - QG2 VAL 47 7.86 +/- 2.95 5.344% * 0.5241% (0.32 0.08 0.02) = 0.100% kept QE PHE 34 - QG1 VAL 47 7.77 +/- 2.75 5.458% * 0.3618% (0.93 0.02 0.02) = 0.071% HZ PHE 34 - QG1 VAL 47 8.64 +/- 3.24 3.687% * 0.3618% (0.93 0.02 0.02) = 0.048% QD PHE 34 - QG1 VAL 47 8.69 +/- 2.51 2.189% * 0.2923% (0.75 0.02 0.02) = 0.023% HZ PHE 34 - QG2 VAL 47 8.75 +/- 3.39 2.803% * 0.1261% (0.32 0.02 0.02) = 0.013% QD PHE 34 - QG2 VAL 47 8.78 +/- 2.70 2.033% * 0.1019% (0.26 0.02 0.02) = 0.007% HN ARG+ 84 - QG2 VAL 73 8.01 +/- 2.78 4.251% * 0.0200% (0.05 0.02 0.13) = 0.003% HN ARG+ 84 - QG1 VAL 47 16.19 +/- 3.71 0.251% * 0.2508% (0.65 0.02 0.02) = 0.002% QE PHE 34 - QG2 VAL 73 10.08 +/- 2.00 0.990% * 0.0288% (0.07 0.02 0.02) = 0.001% HZ PHE 34 - QG2 VAL 73 11.23 +/- 2.31 0.692% * 0.0288% (0.07 0.02 0.02) = 0.001% QD PHE 34 - QG2 VAL 73 10.88 +/- 2.12 0.794% * 0.0233% (0.06 0.02 0.02) = 0.001% HN ARG+ 84 - QG2 VAL 47 16.36 +/- 3.57 0.192% * 0.0874% (0.22 0.02 0.02) = 0.001% HZ2 TRP 51 - QG2 VAL 73 15.07 +/- 2.28 0.219% * 0.0288% (0.07 0.02 0.02) = 0.000% HN VAL 47 - QG2 VAL 73 14.87 +/- 2.42 0.223% * 0.0211% (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 = 0.489, support = 1.29, residual support = 4.04: HZ3 TRP 51 - QG2 VAL 47 7.43 +/- 3.65 28.072% * 38.0411% (0.31 1.56 4.64) = 43.309% kept HZ3 TRP 51 - QG1 VAL 47 7.74 +/- 3.44 19.704% * 50.6733% (0.85 0.75 4.64) = 40.493% kept QE TYR 83 - QG2 VAL 73 4.93 +/- 2.06 41.958% * 9.2745% (0.06 1.98 0.98) = 15.782% kept QE TYR 83 - QG1 VAL 47 12.37 +/- 3.81 6.039% * 1.4127% (0.89 0.02 0.02) = 0.346% kept QE TYR 83 - QG2 VAL 47 12.64 +/- 3.34 3.217% * 0.5086% (0.32 0.02 0.02) = 0.066% HZ3 TRP 51 - QG2 VAL 73 15.01 +/- 2.50 1.011% * 0.0897% (0.06 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 104 (5.37, 1.10, 22.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (4.58, 0.95, 22.15 ppm): 10 chemical-shift based assignments, quality = 0.0422, support = 2.1, residual support = 14.6: HA LYS+ 72 - QG2 VAL 73 4.54 +/- 0.76 56.346% * 54.9660% (0.04 2.24 16.99) = 85.427% kept HA ASN 89 - QG2 VAL 73 7.71 +/- 1.63 18.607% * 25.0534% (0.03 1.43 0.90) = 12.858% kept HA LEU 9 - QG2 VAL 62 16.30 +/- 4.62 2.947% * 5.2899% (0.42 0.02 0.02) = 0.430% kept HA LYS+ 72 - QG2 VAL 62 13.97 +/- 3.17 3.942% * 3.6417% (0.29 0.02 0.02) = 0.396% kept HA ASP- 25 - QG2 VAL 62 15.56 +/- 2.82 2.333% * 5.0152% (0.40 0.02 0.02) = 0.323% kept HA ASN 89 - QG2 VAL 62 14.32 +/- 2.69 4.137% * 2.5947% (0.21 0.02 0.02) = 0.296% kept HA HIS+ 6 - QG2 VAL 62 17.99 +/- 4.91 2.662% * 1.8084% (0.14 0.02 0.02) = 0.133% kept HA LEU 9 - QG2 VAL 73 16.44 +/- 5.57 4.683% * 0.7121% (0.06 0.02 0.02) = 0.092% HA ASP- 25 - QG2 VAL 73 17.84 +/- 2.65 1.339% * 0.6751% (0.05 0.02 0.02) = 0.025% HA HIS+ 6 - QG2 VAL 73 18.75 +/- 5.22 3.004% * 0.2434% (0.02 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.51, 4.09, 63.63 ppm): 18 chemical-shift based assignments, quality = 0.0246, support = 1.01, residual support = 6.09: O HA SER 77 - HB3 SER 77 2.65 +/- 0.28 63.311% * 80.4800% (0.02 10.0 1.00 6.05) = 97.168% kept HA LYS+ 78 - HB3 SER 77 5.38 +/- 0.55 10.383% * 7.2137% (0.02 1.0 1.26 14.44) = 1.428% kept HA ASN 76 - HB3 SER 77 4.97 +/- 0.53 11.157% * 5.7454% (0.01 1.0 1.31 0.17) = 1.222% kept HB THR 46 - HB2 SER 49 7.51 +/- 1.08 3.952% * 1.0787% (0.17 1.0 0.02 0.02) = 0.081% HA LYS+ 55 - HB2 SER 49 10.22 +/- 3.01 3.506% * 1.0787% (0.17 1.0 0.02 0.02) = 0.072% HA CYS 123 - HB3 SER 77 15.50 +/- 6.55 2.366% * 0.1327% (0.02 1.0 0.02 0.02) = 0.006% HA VAL 73 - HB3 SER 77 9.38 +/- 1.96 2.515% * 0.0864% (0.01 1.0 0.02 0.02) = 0.004% HA ASN 89 - HB2 SER 49 17.51 +/- 2.95 0.312% * 0.6478% (0.10 1.0 0.02 0.02) = 0.004% HA SER 77 - HB2 SER 49 22.39 +/- 5.18 0.165% * 0.7560% (0.12 1.0 0.02 0.02) = 0.002% HA VAL 73 - HB2 SER 49 18.30 +/- 3.02 0.259% * 0.4056% (0.06 1.0 0.02 0.02) = 0.002% HA CYS 123 - HB2 SER 49 24.57 +/- 5.65 0.137% * 0.6231% (0.10 1.0 0.02 0.02) = 0.002% HA ASN 89 - HB3 SER 77 14.31 +/- 2.00 0.583% * 0.1379% (0.02 1.0 0.02 0.02) = 0.002% HA ASN 76 - HB2 SER 49 21.51 +/- 4.61 0.189% * 0.4130% (0.06 1.0 0.02 0.02) = 0.001% HB THR 46 - HB3 SER 77 22.18 +/- 4.63 0.275% * 0.2297% (0.04 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HB2 SER 49 24.46 +/- 5.15 0.116% * 0.5357% (0.08 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HB2 SER 49 19.67 +/- 3.99 0.302% * 0.1698% (0.03 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HB3 SER 77 22.42 +/- 5.19 0.206% * 0.2297% (0.04 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HB3 SER 77 23.04 +/- 4.85 0.267% * 0.0362% (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 108 (4.51, 1.10, 22.26 ppm): 9 chemical-shift based assignments, quality = 0.114, support = 1.97, residual support = 24.2: HA LYS+ 78 - QG2 THR 79 3.77 +/- 0.75 47.210% * 44.0334% (0.11 2.30 32.10) = 75.359% kept HA SER 77 - QG2 THR 79 6.42 +/- 0.53 8.733% * 32.6191% (0.14 1.39 0.15) = 10.327% kept HA CYS 123 - QG2 THR 79 13.00 +/- 6.66 19.788% * 10.7869% (0.11 0.56 0.02) = 7.738% kept HA ASN 76 - QG2 THR 79 7.30 +/- 1.99 17.316% * 10.3355% (0.07 0.83 0.02) = 6.488% kept HA ASN 89 - QG2 THR 79 13.23 +/- 2.31 2.515% * 0.4276% (0.13 0.02 0.02) = 0.039% HA VAL 73 - QG2 THR 79 10.05 +/- 2.31 3.107% * 0.2646% (0.08 0.02 0.02) = 0.030% HA LYS+ 55 - QG2 THR 79 20.73 +/- 4.64 0.370% * 0.7027% (0.21 0.02 0.02) = 0.009% HB THR 46 - QG2 THR 79 21.04 +/- 3.77 0.319% * 0.7027% (0.21 0.02 0.02) = 0.008% HA GLU- 10 - QG2 THR 79 22.16 +/- 4.47 0.642% * 0.1275% (0.04 0.02 0.02) = 0.003% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 109 (4.28, 4.28, 63.45 ppm): 1 diagonal assignment: HA PRO 104 - HA PRO 104 (0.21) kept Peak 110 (4.26, 0.73, 22.10 ppm): 38 chemical-shift based assignments, quality = 0.441, support = 1.87, residual support = 5.15: HA HIS+ 8 - QD1 LEU 9 4.98 +/- 1.04 11.829% * 12.3656% (0.36 1.38 4.30) = 31.715% kept HA PRO 59 - QD1 LEU 9 15.50 +/- 4.27 3.762% * 17.5258% (0.67 1.05 0.29) = 14.297% kept HA VAL 73 - QG2 VAL 94 3.89 +/- 2.27 24.839% * 2.5353% (0.02 5.98 21.98) = 13.655% kept HA HIS+ 4 - QD1 LEU 9 8.95 +/- 2.91 3.070% * 18.1126% (0.81 0.90 0.20) = 12.056% kept HA VAL 73 - QD1 LEU 9 15.24 +/- 5.20 4.545% * 10.4143% (0.48 0.88 0.02) = 10.262% kept HD3 PRO 59 - QD1 LEU 9 15.19 +/- 4.28 1.807% * 15.5404% (0.46 1.35 0.29) = 6.090% kept HA GLU- 75 - QD1 LEU 9 16.55 +/- 4.56 1.502% * 15.8643% (0.81 0.79 0.02) = 5.168% kept HA ASN 89 - QG2 VAL 94 6.06 +/- 1.88 11.485% * 1.9701% (0.03 2.80 14.26) = 4.906% kept HA GLU- 56 - QD1 LEU 9 15.80 +/- 5.21 2.062% * 2.0672% (0.88 0.09 0.02) = 0.924% kept HA GLU- 75 - QG2 VAL 94 8.03 +/- 1.79 2.977% * 0.3953% (0.03 0.55 0.02) = 0.255% kept HA GLU- 18 - QG2 VAL 94 7.38 +/- 2.89 5.197% * 0.1663% (0.01 0.96 1.66) = 0.187% kept HA GLU- 18 - QD1 LEU 9 11.72 +/- 4.99 7.108% * 0.0972% (0.20 0.02 0.02) = 0.150% kept HA ALA 91 - QG2 VAL 94 8.14 +/- 1.23 2.629% * 0.1121% (0.02 0.30 0.63) = 0.064% HA VAL 65 - QD1 LEU 9 16.04 +/- 5.56 0.839% * 0.2649% (0.53 0.02 0.02) = 0.048% HA ASN 89 - QD1 LEU 9 15.90 +/- 4.40 0.511% * 0.3938% (0.79 0.02 0.02) = 0.044% HA ALA 91 - QD1 LEU 9 17.74 +/- 5.77 0.783% * 0.2126% (0.43 0.02 0.02) = 0.036% HA PRO 52 - QD1 LEU 9 16.62 +/- 4.53 0.481% * 0.2298% (0.46 0.02 0.02) = 0.024% HA2 GLY 114 - QD1 LEU 9 19.55 +/- 5.87 0.207% * 0.4281% (0.86 0.02 0.02) = 0.019% HA ARG+ 84 - QD1 LEU 9 19.83 +/- 4.23 0.279% * 0.2825% (0.57 0.02 0.02) = 0.017% HA GLU- 54 - QD1 LEU 9 16.63 +/- 4.62 0.572% * 0.1348% (0.27 0.02 0.02) = 0.017% HA LYS+ 108 - QD1 LEU 9 21.13 +/- 5.64 0.189% * 0.3497% (0.71 0.02 0.02) = 0.014% HA SER 85 - QD1 LEU 9 18.69 +/- 3.92 0.221% * 0.2298% (0.46 0.02 0.02) = 0.011% HA THR 106 - QG2 VAL 94 8.57 +/- 2.56 3.781% * 0.0107% (0.00 0.10 0.02) = 0.009% HA SER 49 - QD1 LEU 9 15.05 +/- 3.50 0.369% * 0.1089% (0.22 0.02 0.02) = 0.009% HA THR 106 - QD1 LEU 9 19.26 +/- 5.17 0.335% * 0.0591% (0.12 0.02 0.02) = 0.004% HA2 GLY 114 - QG2 VAL 94 12.15 +/- 3.73 1.276% * 0.0153% (0.03 0.02 0.02) = 0.004% HA LYS+ 108 - QG2 VAL 94 12.02 +/- 3.49 1.448% * 0.0125% (0.03 0.02 0.02) = 0.004% HA SER 85 - QG2 VAL 94 9.37 +/- 1.50 1.513% * 0.0082% (0.02 0.02 0.02) = 0.003% HA ARG+ 84 - QG2 VAL 94 10.27 +/- 1.37 0.990% * 0.0101% (0.02 0.02 0.02) = 0.002% HA PRO 59 - QG2 VAL 94 13.95 +/- 2.60 0.490% * 0.0119% (0.02 0.02 0.02) = 0.001% HA VAL 65 - QG2 VAL 94 12.93 +/- 2.51 0.605% * 0.0095% (0.02 0.02 0.02) = 0.001% HA HIS+ 4 - QG2 VAL 94 16.69 +/- 4.36 0.325% * 0.0144% (0.03 0.02 0.02) = 0.001% HA GLU- 56 - QG2 VAL 94 15.39 +/- 2.90 0.281% * 0.0156% (0.03 0.02 0.02) = 0.001% HD3 PRO 59 - QG2 VAL 94 14.16 +/- 2.39 0.417% * 0.0082% (0.02 0.02 0.02) = 0.001% HA HIS+ 8 - QG2 VAL 94 15.97 +/- 4.52 0.380% * 0.0064% (0.01 0.02 0.02) = 0.001% HA SER 49 - QG2 VAL 94 14.20 +/- 2.03 0.496% * 0.0039% (0.01 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 94 17.08 +/- 2.22 0.186% * 0.0082% (0.02 0.02 0.02) = 0.000% HA GLU- 54 - QG2 VAL 94 17.01 +/- 3.69 0.216% * 0.0048% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.18, 0.93, 22.12 ppm): 14 chemical-shift based assignments, quality = 0.0926, support = 1.72, residual support = 2.69: T HA LYS+ 44 - QG2 VAL 62 5.45 +/- 2.09 29.587% * 73.6217% (0.09 10.00 2.05 3.35) = 76.775% kept T HA LYS+ 44 - QG1 VAL 47 5.26 +/- 1.51 29.472% * 20.6501% (0.08 10.00 0.65 0.48) = 21.451% kept HA GLU- 64 - QG2 VAL 62 6.41 +/- 0.84 17.811% * 2.3029% (0.19 1.00 0.31 1.35) = 1.446% kept T HA GLU- 64 - QG1 VAL 47 11.23 +/- 2.03 3.846% * 1.2977% (0.17 10.00 0.02 0.02) = 0.176% kept HA MET 126 - QG1 VAL 47 19.67 +/- 7.54 4.832% * 0.1799% (0.23 1.00 0.02 0.02) = 0.031% T HA VAL 73 - QG1 VAL 47 12.86 +/- 2.89 2.107% * 0.3552% (0.05 10.00 0.02 0.02) = 0.026% T HA VAL 73 - QG2 VAL 62 14.24 +/- 3.01 1.747% * 0.4123% (0.05 10.00 0.02 0.02) = 0.025% HA ASN 89 - QG1 VAL 47 12.38 +/- 2.65 2.551% * 0.1928% (0.25 1.00 0.02 0.02) = 0.017% T HA GLU- 109 - QG1 VAL 47 16.94 +/- 3.65 1.338% * 0.3513% (0.04 10.00 0.02 0.02) = 0.017% HA ASN 89 - QG2 VAL 62 14.32 +/- 2.69 1.920% * 0.2238% (0.29 1.00 0.02 0.02) = 0.015% HA MET 126 - QG2 VAL 62 20.84 +/- 8.74 2.044% * 0.2088% (0.27 1.00 0.02 0.02) = 0.015% HA ASP- 82 - QG1 VAL 47 17.66 +/- 4.09 0.845% * 0.0753% (0.10 1.00 0.02 0.02) = 0.002% HA ASP- 82 - QG2 VAL 62 19.82 +/- 3.96 0.631% * 0.0874% (0.11 1.00 0.02 0.02) = 0.002% HA GLU- 109 - QG2 VAL 62 19.36 +/- 3.82 1.269% * 0.0408% (0.05 1.00 0.02 0.02) = 0.002% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 116 (3.84, 0.95, 22.05 ppm): 9 chemical-shift based assignments, quality = 0.0985, support = 2.03, residual support = 4.47: T HA LYS+ 44 - QG2 VAL 62 5.45 +/- 2.09 42.778% * 90.4229% (0.10 10.00 2.05 3.35) = 93.011% kept HA ILE 48 - QG2 VAL 62 5.95 +/- 1.23 34.735% * 8.2345% (0.10 1.00 1.81 19.75) = 6.878% kept T HB3 SER 88 - QG2 VAL 62 14.78 +/- 3.37 3.467% * 0.6965% (0.08 10.00 0.02 0.02) = 0.058% HA ASN 89 - QG2 VAL 62 14.32 +/- 2.69 4.812% * 0.1504% (0.16 1.00 0.02 0.02) = 0.017% HA2 GLY 92 - QG2 VAL 62 17.25 +/- 4.00 4.439% * 0.1028% (0.11 1.00 0.02 0.02) = 0.011% HA VAL 13 - QG2 VAL 62 17.66 +/- 3.24 3.478% * 0.1295% (0.14 1.00 0.02 0.02) = 0.011% HD3 PRO 86 - QG2 VAL 62 16.06 +/- 2.49 2.309% * 0.1415% (0.15 1.00 0.02 0.02) = 0.008% HD3 PRO 116 - QG2 VAL 62 16.97 +/- 2.96 2.018% * 0.0697% (0.08 1.00 0.02 0.02) = 0.003% HA VAL 87 - QG2 VAL 62 16.76 +/- 2.94 1.964% * 0.0523% (0.06 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 1 structures by 0.17 A, kept. Peak 119 (3.72, -0.04, 22.26 ppm): 5 chemical-shift based assignments, quality = 0.264, support = 1.66, residual support = 5.08: HA ASN 89 - QD1 LEU 74 5.46 +/- 2.05 22.820% * 54.0597% (0.34 1.74 5.64) = 49.243% kept HD3 PRO 104 - QD1 LEU 74 4.11 +/- 2.00 45.627% * 18.0917% (0.09 2.19 6.95) = 32.949% kept HA ILE 48 - QD1 LEU 74 10.76 +/- 3.19 17.477% * 19.9529% (0.44 0.49 0.10) = 13.919% kept HA LEU 43 - QD1 LEU 74 10.44 +/- 3.03 13.118% * 7.3900% (0.20 0.40 0.02) = 3.869% kept HB2 HIS+ 4 - QD1 LEU 74 16.38 +/- 4.57 0.959% * 0.5056% (0.27 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 126 (3.59, 3.58, 63.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (3.45, 0.95, 22.08 ppm): 9 chemical-shift based assignments, quality = 0.212, support = 3.4, residual support = 44.4: O T HA VAL 62 - QG2 VAL 62 2.87 +/- 0.27 58.353% * 97.6512% (0.21 10.0 10.00 3.41 44.52) = 99.534% kept HA ILE 48 - QG2 VAL 62 5.95 +/- 1.23 12.824% * 1.9667% (0.05 1.0 1.00 1.81 19.75) = 0.441% kept HB2 SER 69 - QG2 VAL 62 9.43 +/- 3.12 12.109% * 0.0626% (0.14 1.0 1.00 0.02 0.02) = 0.013% HD3 PRO 31 - QG2 VAL 62 8.96 +/- 2.73 11.442% * 0.0387% (0.08 1.0 1.00 0.02 0.02) = 0.008% HA THR 39 - QG2 VAL 62 10.35 +/- 2.48 2.096% * 0.0424% (0.09 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 71 - QG2 VAL 62 12.55 +/- 3.17 1.888% * 0.0424% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - QG2 VAL 62 18.56 +/- 3.50 0.363% * 0.0895% (0.20 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - QG2 VAL 62 14.32 +/- 2.69 0.706% * 0.0395% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB THR 79 - QG2 VAL 62 21.08 +/- 3.82 0.218% * 0.0668% (0.15 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 133 (3.45, 0.73, 22.14 ppm): 9 chemical-shift based assignments, quality = 0.398, support = 0.544, residual support = 0.02: HA THR 39 - QD1 LEU 9 13.74 +/- 7.13 17.581% * 47.3009% (0.26 1.00 0.90 0.02) = 59.533% kept T HA VAL 62 - QD1 LEU 9 15.86 +/- 5.17 10.558% * 31.5681% (0.77 10.00 0.02 0.02) = 23.860% kept T HA ILE 48 - QD1 LEU 9 13.92 +/- 3.52 13.725% * 8.3576% (0.20 10.00 0.02 0.02) = 8.212% kept HD3 PRO 31 - QD1 LEU 9 12.29 +/- 3.32 15.845% * 1.9884% (0.48 1.00 0.02 0.02) = 2.256% kept HA1 GLY 71 - QD1 LEU 9 15.10 +/- 6.01 10.079% * 2.1397% (0.52 1.00 0.02 0.02) = 1.544% kept HB2 SER 69 - QD1 LEU 9 14.37 +/- 6.14 12.220% * 1.6944% (0.41 1.00 0.02 0.02) = 1.482% kept HA VAL 80 - QD1 LEU 9 19.90 +/- 4.28 5.659% * 3.6474% (0.89 1.00 0.02 0.02) = 1.478% kept HA ASN 89 - QD1 LEU 9 15.90 +/- 4.40 9.361% * 1.4639% (0.36 1.00 0.02 0.02) = 0.981% kept HB THR 79 - QD1 LEU 9 22.16 +/- 5.08 4.971% * 1.8396% (0.45 1.00 0.02 0.02) = 0.655% kept Distance limit 5.50 A violated in 12 structures by 3.19 A, kept. Peak 138 (3.08, 0.89, 22.12 ppm): 8 chemical-shift based assignments, quality = 0.619, support = 3.85, residual support = 46.5: O T HA VAL 47 - QG1 VAL 47 2.70 +/- 0.43 39.742% * 77.3022% (0.77 10.0 10.00 3.81 46.50) = 72.347% kept O T HA VAL 47 - QG2 VAL 47 2.40 +/- 0.33 52.118% * 22.5261% (0.22 10.0 10.00 3.96 46.50) = 27.647% kept HB3 ASP- 25 - QG1 VAL 47 11.91 +/- 2.82 1.085% * 0.0875% (0.87 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - QG1 VAL 47 8.92 +/- 2.06 2.917% * 0.0312% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB3 ASP- 25 - QG2 VAL 47 11.63 +/- 2.78 1.440% * 0.0255% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - QG2 VAL 47 8.76 +/- 2.19 1.881% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 8 - QG1 VAL 47 15.53 +/- 4.27 0.412% * 0.0143% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 8 - QG2 VAL 47 15.64 +/- 4.36 0.404% * 0.0042% (0.04 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 139 (2.84, 0.93, 22.15 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 1.62, residual support = 2.42: HA1 GLY 58 - QG2 VAL 62 9.11 +/- 1.66 25.990% * 78.7047% (0.25 1.80 2.73) = 88.453% kept HB3 HIS+ 3 - QG2 VAL 62 16.76 +/- 6.16 11.498% * 17.8398% (0.29 0.36 0.02) = 8.870% kept HA1 GLY 58 - QG1 VAL 47 8.92 +/- 2.06 28.456% * 1.0279% (0.30 0.02 0.02) = 1.265% kept HB3 HIS+ 3 - QG1 VAL 47 14.75 +/- 6.54 20.399% * 1.1815% (0.34 0.02 0.02) = 1.042% kept HB3 ASN 119 - QG1 VAL 47 16.42 +/- 3.92 7.248% * 0.6734% (0.19 0.02 0.02) = 0.211% kept HB3 ASN 119 - QG2 VAL 62 18.17 +/- 4.32 6.408% * 0.5727% (0.17 0.02 0.02) = 0.159% kept Distance limit 5.50 A violated in 10 structures by 1.35 A, kept. Peak 140 (2.48, 0.73, 22.13 ppm): 4 chemical-shift based assignments, quality = 0.81, support = 1.64, residual support = 1.97: HB VAL 40 - QD1 LEU 9 14.32 +/- 7.09 26.830% * 66.7507% (0.82 2.01 2.48) = 63.485% kept HA1 GLY 58 - QD1 LEU 9 14.64 +/- 4.00 31.309% * 32.0995% (0.79 1.01 1.11) = 35.625% kept HG3 PRO 35 - QD1 LEU 9 14.83 +/- 7.52 28.709% * 0.6417% (0.80 0.02 0.02) = 0.653% kept HB3 LYS+ 81 - QD1 LEU 9 22.89 +/- 5.24 13.152% * 0.5081% (0.63 0.02 0.02) = 0.237% kept Distance limit 5.28 A violated in 11 structures by 4.07 A, kept. Peak 142 (2.46, 0.96, 22.04 ppm): 4 chemical-shift based assignments, quality = 0.0666, support = 2.17, residual support = 7.25: HG3 GLU- 45 - QG2 VAL 62 4.93 +/- 2.92 56.639% * 37.6971% (0.05 2.42 10.22) = 60.432% kept HA1 GLY 58 - QG2 VAL 62 9.11 +/- 1.66 22.554% * 61.6387% (0.10 1.80 2.73) = 39.347% kept HB VAL 40 - QG2 VAL 62 9.38 +/- 2.55 12.629% * 0.5363% (0.08 0.02 0.02) = 0.192% kept HG3 PRO 35 - QG2 VAL 62 15.23 +/- 3.35 8.178% * 0.1279% (0.02 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 3 structures by 0.47 A, kept. Peak 143 (2.23, 4.28, 63.44 ppm): 28 chemical-shift based assignments, quality = 0.428, support = 1.4, residual support = 1.93: HG3 GLU- 18 - HA PRO 104 8.90 +/- 6.31 21.263% * 43.5405% (0.47 1.51 1.34) = 83.722% kept HB2 LYS+ 113 - HA PRO 112 4.14 +/- 0.42 32.727% * 1.8480% (0.03 1.00 13.74) = 5.469% kept HG3 GLU- 75 - HA PRO 104 12.00 +/- 2.23 2.113% * 23.2635% (0.48 0.78 0.68) = 4.446% kept HA1 GLY 58 - HA PRO 104 15.60 +/- 3.95 1.818% * 15.5306% (0.20 1.29 1.01) = 2.554% kept HB VAL 80 - HA PRO 104 12.28 +/- 4.15 8.998% * 3.0895% (0.15 0.35 0.02) = 2.514% kept HG3 MET 126 - HA PRO 104 20.43 +/- 7.69 0.841% * 5.8116% (0.34 0.28 0.02) = 0.442% kept HG2 GLU- 56 - HA PRO 104 18.28 +/- 6.16 0.854% * 1.6048% (0.34 0.08 0.02) = 0.124% kept HG3 GLU- 107 - HA PRO 104 10.81 +/- 1.71 2.334% * 0.5572% (0.45 0.02 0.02) = 0.118% kept HG3 MET 118 - HA PRO 104 14.34 +/- 3.31 1.884% * 0.6296% (0.51 0.02 0.02) = 0.107% kept HG3 GLU- 109 - HA PRO 104 11.22 +/- 2.18 2.522% * 0.4664% (0.38 0.02 0.02) = 0.106% kept HB2 GLU- 50 - HA PRO 104 16.77 +/- 3.96 1.353% * 0.5365% (0.44 0.02 0.02) = 0.066% HG3 GLU- 109 - HA PRO 112 9.38 +/- 1.87 4.522% * 0.1356% (0.11 0.02 0.02) = 0.055% HG3 GLU- 107 - HA PRO 112 14.35 +/- 3.39 3.696% * 0.1620% (0.13 0.02 0.02) = 0.054% HB2 LYS+ 113 - HA PRO 104 13.12 +/- 3.63 2.823% * 0.1271% (0.10 0.02 0.02) = 0.032% HG3 GLU- 18 - HA PRO 112 16.12 +/- 6.11 1.955% * 0.1675% (0.14 0.02 0.02) = 0.030% HG3 GLU- 54 - HA PRO 104 18.39 +/- 6.97 1.519% * 0.1983% (0.16 0.02 0.02) = 0.027% HG3 MET 118 - HA PRO 112 14.34 +/- 3.52 1.570% * 0.1831% (0.15 0.02 0.02) = 0.026% HG3 GLU- 10 - HA PRO 104 19.99 +/- 5.57 0.573% * 0.4412% (0.36 0.02 0.02) = 0.023% HB3 PRO 52 - HA PRO 104 21.08 +/- 4.62 0.326% * 0.6424% (0.52 0.02 0.02) = 0.019% HG3 GLU- 75 - HA PRO 112 18.49 +/- 4.53 0.937% * 0.1724% (0.14 0.02 0.02) = 0.015% HG3 GLU- 10 - HA PRO 112 25.03 +/- 6.86 1.236% * 0.1283% (0.10 0.02 0.02) = 0.014% HB3 PRO 52 - HA PRO 112 25.34 +/- 7.05 0.502% * 0.1868% (0.15 0.02 0.02) = 0.008% HB2 GLU- 50 - HA PRO 112 21.54 +/- 5.42 0.449% * 0.1560% (0.13 0.02 0.02) = 0.006% HG2 GLU- 56 - HA PRO 112 23.66 +/- 7.22 0.462% * 0.1208% (0.10 0.02 0.02) = 0.005% HG3 GLU- 54 - HA PRO 112 24.10 +/- 8.63 0.955% * 0.0576% (0.05 0.02 0.02) = 0.005% HG3 MET 126 - HA PRO 112 23.30 +/- 8.62 0.452% * 0.1208% (0.10 0.02 0.02) = 0.005% HB VAL 80 - HA PRO 112 17.51 +/- 4.82 0.959% * 0.0519% (0.04 0.02 0.02) = 0.005% HA1 GLY 58 - HA PRO 112 21.42 +/- 5.13 0.356% * 0.0699% (0.06 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.04, 0.95, 22.08 ppm): 15 chemical-shift based assignments, quality = 0.208, support = 3.4, residual support = 36.7: O T HB VAL 62 - QG2 VAL 62 2.12 +/- 0.02 37.510% * 57.9792% (0.22 10.0 10.00 3.56 44.52) = 79.148% kept T HB2 LYS+ 44 - QG2 VAL 62 5.94 +/- 2.37 10.900% * 24.3378% (0.11 1.0 10.00 1.71 3.35) = 9.654% kept HB2 GLU- 45 - QG2 VAL 62 5.28 +/- 3.32 18.790% * 10.3839% (0.19 1.0 1.00 4.25 10.22) = 7.101% kept HB3 GLU- 45 - QG2 VAL 62 4.94 +/- 3.35 18.991% * 5.9080% (0.16 1.0 1.00 2.78 10.22) = 4.083% kept HB3 PRO 31 - QG2 VAL 62 9.40 +/- 3.16 6.971% * 0.0285% (0.11 1.0 1.00 0.02 0.02) = 0.007% T HG3 PRO 86 - QG2 VAL 62 15.99 +/- 2.60 0.104% * 0.5798% (0.22 1.0 10.00 0.02 0.02) = 0.002% HG2 GLU- 64 - QG2 VAL 62 6.11 +/- 1.14 5.643% * 0.0102% (0.04 1.0 1.00 0.02 1.35) = 0.002% T HB3 LYS+ 110 - QG2 VAL 62 19.53 +/- 4.20 0.063% * 0.5645% (0.22 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 10 - QG2 VAL 62 17.09 +/- 3.90 0.168% * 0.0525% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 62 15.56 +/- 3.63 0.156% * 0.0370% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 VAL 62 12.62 +/- 3.53 0.434% * 0.0116% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 62 20.20 +/- 3.58 0.058% * 0.0507% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 VAL 62 19.28 +/- 3.59 0.064% * 0.0220% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 62 16.78 +/- 2.93 0.086% * 0.0163% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 VAL 62 19.46 +/- 3.56 0.061% * 0.0181% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.66, 4.28, 63.54 ppm): 14 chemical-shift based assignments, quality = 0.384, support = 0.02, residual support = 0.02: T HG3 ARG+ 84 - HA PRO 104 10.32 +/- 3.03 18.575% * 37.4412% (0.43 10.00 0.02 0.02) = 65.652% kept T HB3 MET 126 - HA PRO 104 20.20 +/- 7.12 4.327% * 35.4967% (0.41 10.00 0.02 0.02) = 14.498% kept T HG3 ARG+ 84 - HA PRO 112 14.92 +/- 4.04 8.606% * 10.2296% (0.12 10.00 0.02 0.02) = 8.310% kept HB3 MET 97 - HA PRO 104 11.85 +/- 3.44 14.983% * 3.0248% (0.35 1.00 0.02 0.02) = 4.278% kept HB3 ARG+ 22 - HA PRO 104 13.76 +/- 3.84 8.269% * 2.7188% (0.31 1.00 0.02 0.02) = 2.122% kept HD3 LYS+ 55 - HA PRO 104 18.57 +/- 6.25 8.731% * 1.4855% (0.17 1.00 0.02 0.02) = 1.224% kept HB VAL 99 - HA PRO 104 13.67 +/- 2.58 7.860% * 1.4855% (0.17 1.00 0.02 0.02) = 1.102% kept HB2 HIS+ 8 - HA PRO 104 21.11 +/- 4.92 2.672% * 3.7441% (0.43 1.00 0.02 0.02) = 0.944% kept HB3 MET 97 - HA PRO 112 18.28 +/- 5.84 8.676% * 0.8264% (0.10 1.00 0.02 0.02) = 0.677% kept HB3 MET 126 - HA PRO 112 22.85 +/- 8.14 5.029% * 0.9698% (0.11 1.00 0.02 0.02) = 0.460% kept HB3 ARG+ 22 - HA PRO 112 18.18 +/- 4.49 3.822% * 0.7428% (0.09 1.00 0.02 0.02) = 0.268% kept HB2 HIS+ 8 - HA PRO 112 25.47 +/- 7.13 2.402% * 1.0230% (0.12 1.00 0.02 0.02) = 0.232% kept HD3 LYS+ 55 - HA PRO 112 24.58 +/- 7.55 3.029% * 0.4059% (0.05 1.00 0.02 0.02) = 0.116% kept HB VAL 99 - HA PRO 112 19.54 +/- 4.78 3.019% * 0.4059% (0.05 1.00 0.02 0.02) = 0.116% kept Distance limit 5.50 A violated in 12 structures by 1.80 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 147 (1.19, -0.03, 22.24 ppm): 6 chemical-shift based assignments, quality = 0.314, support = 4.8, residual support = 117.2: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 53.272% * 37.7309% (0.35 10.0 1.00 5.51 123.16) = 66.597% kept O HB2 LEU 74 - QD1 LEU 74 2.57 +/- 0.40 33.589% * 25.4203% (0.23 10.0 1.00 3.66 123.16) = 28.291% kept T HB ILE 68 - QD1 LEU 74 8.35 +/- 2.65 4.189% * 36.7924% (0.36 1.0 10.00 1.88 6.22) = 5.107% kept HB3 LYS+ 66 - QD1 LEU 74 10.90 +/- 3.67 2.551% * 0.0270% (0.25 1.0 1.00 0.02 1.43) = 0.002% QG2 THR 106 - QD1 LEU 74 8.35 +/- 1.84 1.939% * 0.0207% (0.19 1.0 1.00 0.02 0.91) = 0.001% HG3 PRO 59 - QD1 LEU 74 13.30 +/- 3.88 4.459% * 0.0087% (0.08 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 150 (0.90, -0.03, 22.25 ppm): 14 chemical-shift based assignments, quality = 0.192, support = 5.36, residual support = 117.8: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 53.307% * 70.9844% (0.19 10.0 5.51 123.16) = 94.904% kept QG2 VAL 73 - QD1 LEU 74 4.82 +/- 1.17 13.310% * 9.4928% (0.14 1.0 3.64 23.45) = 3.169% kept QG2 VAL 105 - QD1 LEU 74 5.81 +/- 1.71 6.575% * 3.0851% (0.34 1.0 0.49 2.48) = 0.509% kept QG1 VAL 122 - QD1 LEU 74 10.37 +/- 3.97 5.063% * 3.7614% (0.22 1.0 0.92 4.34) = 0.478% kept HG13 ILE 68 - QD1 LEU 74 7.51 +/- 2.19 4.069% * 4.3846% (0.32 1.0 0.73 6.22) = 0.448% kept QD1 LEU 67 - QD1 LEU 74 8.87 +/- 2.97 2.702% * 5.5489% (0.34 1.0 0.89 16.17) = 0.376% kept QG1 VAL 47 - QD1 LEU 74 9.35 +/- 2.89 1.636% * 2.2751% (0.34 1.0 0.36 0.02) = 0.093% QG2 VAL 87 - QD1 LEU 74 8.19 +/- 2.08 3.019% * 0.1225% (0.33 1.0 0.02 0.02) = 0.009% QG1 VAL 80 - QD1 LEU 74 7.42 +/- 1.36 2.051% * 0.1017% (0.27 1.0 0.02 0.17) = 0.005% QG2 VAL 99 - QD1 LEU 74 6.63 +/- 1.60 3.639% * 0.0477% (0.13 1.0 0.02 0.69) = 0.004% QG2 VAL 47 - QD1 LEU 74 9.64 +/- 2.77 1.491% * 0.0618% (0.17 1.0 0.02 0.02) = 0.002% QG2 VAL 125 - QD1 LEU 74 12.83 +/- 3.86 0.926% * 0.0569% (0.15 1.0 0.02 0.02) = 0.001% QG2 VAL 122 - QD1 LEU 74 10.70 +/- 3.70 1.718% * 0.0251% (0.07 1.0 0.02 4.34) = 0.001% QG1 VAL 40 - QD1 LEU 74 11.41 +/- 2.44 0.493% * 0.0522% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 5.43 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): 2 chemical-shift based assignments, quality = 0.117, support = 1.37, residual support = 2.0: T QD1 LEU 74 - QD1 LEU 9 12.46 +/- 2.87 11.549% * 99.4510% (0.12 10.00 1.37 1.98) = 95.943% kept QD1 LEU 74 - QG2 VAL 94 5.12 +/- 1.36 88.451% * 0.5490% (0.01 1.00 1.47 2.48) = 4.057% kept Distance limit 5.50 A violated in 2 structures by 0.39 A, kept. Not enough quality. Peak unassigned. Peak 157 (8.96, 0.70, 21.70 ppm): 10 chemical-shift based assignments, quality = 0.5, support = 2.71, residual support = 6.48: HN THR 96 - QG2 VAL 94 3.87 +/- 0.86 33.300% * 49.3612% (0.42 3.51 9.09) = 68.704% kept HN MET 97 - QG2 VAL 94 4.69 +/- 0.77 22.402% * 25.9051% (0.73 1.05 0.98) = 24.256% kept HN LEU 17 - QG2 VAL 94 8.60 +/- 2.66 8.702% * 11.9173% (0.66 0.53 0.02) = 4.335% kept HN PHE 21 - QG2 VAL 94 8.52 +/- 1.75 4.964% * 11.0200% (0.33 0.99 0.02) = 2.286% kept HN MET 97 - QD1 LEU 9 14.09 +/- 4.94 7.184% * 0.8181% (0.04 0.66 0.02) = 0.246% kept HN THR 96 - QD1 LEU 9 15.18 +/- 5.51 4.588% * 0.6067% (0.02 0.85 0.34) = 0.116% kept HN ARG+ 22 - QG2 VAL 94 9.85 +/- 1.97 3.264% * 0.3215% (0.48 0.02 0.02) = 0.044% HN LEU 17 - QD1 LEU 9 10.52 +/- 4.03 10.859% * 0.0226% (0.03 0.02 0.02) = 0.010% HN ARG+ 22 - QD1 LEU 9 12.54 +/- 3.16 2.993% * 0.0163% (0.02 0.02 0.02) = 0.002% HN PHE 21 - QD1 LEU 9 11.88 +/- 2.50 1.745% * 0.0113% (0.02 0.02 0.02) = 0.001% Distance limit 5.37 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 = 0.367, support = 4.29, residual support = 24.6: HN VAL 62 - QG2 THR 61 2.51 +/- 0.80 43.870% * 35.5871% (0.34 4.74 29.10) = 63.302% kept HN THR 95 - QG2 THR 95 3.20 +/- 0.45 26.101% * 29.2649% (0.35 3.85 17.58) = 30.972% kept HN THR 95 - QG2 THR 96 5.73 +/- 0.62 3.949% * 31.3233% (0.80 1.79 14.10) = 5.015% kept HN SER 69 - QG2 THR 95 8.00 +/- 3.71 9.799% * 1.3940% (0.31 0.21 0.02) = 0.554% kept HN SER 69 - QG2 THR 96 8.13 +/- 3.20 7.135% * 0.3103% (0.71 0.02 0.02) = 0.090% HN PHE 34 - QG2 THR 96 11.45 +/- 4.17 2.696% * 0.2025% (0.46 0.02 0.02) = 0.022% HN SER 69 - QG2 THR 61 10.57 +/- 2.37 0.857% * 0.3467% (0.79 0.02 0.02) = 0.012% HN VAL 62 - QG2 THR 96 14.15 +/- 3.81 1.248% * 0.1343% (0.31 0.02 0.02) = 0.007% HN PHE 34 - QG2 THR 61 13.38 +/- 4.15 0.649% * 0.2263% (0.52 0.02 0.02) = 0.006% HN PHE 34 - QG2 THR 95 11.21 +/- 3.70 1.416% * 0.0878% (0.20 0.02 0.02) = 0.005% HN THR 95 - QG2 THR 79 12.98 +/- 3.70 0.464% * 0.2365% (0.54 0.02 0.02) = 0.004% HN THR 95 - QG2 THR 61 15.48 +/- 2.45 0.255% * 0.3918% (0.90 0.02 0.02) = 0.004% HN SER 69 - QG2 THR 79 15.70 +/- 3.45 0.459% * 0.2092% (0.48 0.02 0.02) = 0.004% HN VAL 62 - QG2 THR 95 14.98 +/- 3.76 0.884% * 0.0582% (0.13 0.02 0.02) = 0.002% HN PHE 34 - QG2 THR 79 19.75 +/- 2.72 0.096% * 0.1366% (0.31 0.02 0.02) = 0.001% HN VAL 62 - QG2 THR 79 20.86 +/- 4.21 0.122% * 0.0905% (0.21 0.02 0.02) = 0.000% 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 = 0.813, support = 4.06, residual support = 12.5: HN THR 95 - QG2 VAL 94 2.19 +/- 0.59 77.386% * 93.4174% (0.81 4.13 12.71) = 98.280% kept HN SER 69 - QG2 VAL 94 6.20 +/- 2.75 19.780% * 6.3806% (0.94 0.24 0.02) = 1.716% kept HN PHE 34 - QG2 VAL 94 9.83 +/- 2.52 2.440% * 0.0948% (0.17 0.02 0.02) = 0.003% HN ASN 57 - QG2 VAL 94 14.81 +/- 2.67 0.394% * 0.1072% (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 = 0.759, support = 1.1, residual support = 3.82: HN LYS+ 20 - QG2 VAL 94 5.98 +/- 1.80 54.958% * 98.2319% (0.76 1.10 3.84) = 99.500% kept HN SER 85 - QG2 VAL 94 9.84 +/- 1.61 17.501% * 0.8338% (0.36 0.02 0.02) = 0.269% kept HN VAL 80 - QG2 VAL 94 11.53 +/- 2.46 19.451% * 0.4397% (0.19 0.02 0.02) = 0.158% kept HN THR 39 - QG2 VAL 94 12.41 +/- 2.47 8.090% * 0.4946% (0.21 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 6 structures by 0.71 A, kept. Peak 161 (8.27, 1.17, 21.82 ppm): 9 chemical-shift based assignments, quality = 0.18, support = 3.31, residual support = 24.1: HN THR 106 - QG2 THR 106 2.80 +/- 0.68 76.065% * 67.9650% (0.17 3.45 25.08) = 94.902% kept HN ASN 89 - QG2 THR 106 8.61 +/- 2.29 9.476% * 28.6874% (0.33 0.75 5.73) = 4.990% kept HN GLN 16 - QG2 THR 106 14.10 +/- 4.23 3.423% * 0.7015% (0.31 0.02 0.02) = 0.044% HN ASP- 115 - QG2 THR 106 11.92 +/- 3.53 3.384% * 0.4578% (0.20 0.02 0.02) = 0.028% HN ALA 91 - QG2 THR 106 8.75 +/- 1.74 5.551% * 0.1600% (0.07 0.02 0.02) = 0.016% HN ASP- 28 - QG2 THR 106 16.11 +/- 3.12 0.973% * 0.4905% (0.21 0.02 0.02) = 0.009% HN HIS+ 7 - QG2 THR 106 21.48 +/- 5.08 0.324% * 0.7650% (0.33 0.02 0.02) = 0.005% HN HIS+ 8 - QG2 THR 106 21.12 +/- 5.00 0.366% * 0.5232% (0.23 0.02 0.02) = 0.004% HN LEU 9 - QG2 THR 106 20.65 +/- 4.83 0.438% * 0.2496% (0.11 0.02 0.02) = 0.002% 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 = 4.83, residual support = 53.4: HN LEU 43 - QD1 LEU 43 3.28 +/- 0.63 94.263% * 99.5412% (0.95 4.83 53.38) = 99.992% kept HN MET 126 - QD1 LEU 43 18.89 +/- 6.42 1.189% * 0.2717% (0.63 0.02 0.02) = 0.003% HN SER 27 - QD1 LEU 43 12.29 +/- 1.94 2.828% * 0.0935% (0.22 0.02 0.02) = 0.003% HN LYS+ 111 - QD1 LEU 43 16.54 +/- 3.27 1.720% * 0.0935% (0.22 0.02 0.02) = 0.002% 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 = 0.757, support = 0.303, residual support = 0.242: HN LYS+ 55 - QB ALA 103 12.44 +/- 5.22 20.001% * 71.1130% (0.71 0.43 0.38) = 61.732% kept HN ALA 93 - QB ALA 103 6.53 +/- 1.93 33.791% * 22.6616% (0.88 0.11 0.02) = 33.235% kept HN VAL 87 - QB ALA 103 6.72 +/- 1.57 27.174% * 2.8340% (0.61 0.02 0.02) = 3.342% kept HN THR 46 - QB ALA 103 12.15 +/- 3.39 12.941% * 2.6689% (0.57 0.02 0.02) = 1.499% kept HN LYS+ 63 - QB ALA 103 13.86 +/- 3.36 6.093% * 0.7225% (0.15 0.02 0.02) = 0.191% kept Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 164 (7.44, 1.12, 21.77 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 3.99, residual support = 27.4: HN THR 61 - QG2 THR 61 2.70 +/- 0.62 95.462% * 99.0491% (0.69 3.99 27.38) = 99.980% kept HN THR 61 - QG2 THR 96 14.79 +/- 3.33 2.696% * 0.5943% (0.82 0.02 0.02) = 0.017% HN THR 61 - QG2 THR 95 15.56 +/- 3.14 1.395% * 0.1107% (0.15 0.02 0.02) = 0.002% HN THR 61 - QG2 THR 79 20.74 +/- 4.61 0.448% * 0.2459% (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): 8 chemical-shift based assignments, quality = 0.621, support = 1.08, residual support = 5.16: HZ PHE 34 - QB ALA 103 7.59 +/- 3.54 19.361% * 33.8790% (0.79 1.09 1.96) = 39.466% kept QE PHE 34 - QB ALA 103 7.21 +/- 2.98 18.568% * 23.6672% (0.79 0.76 1.96) = 26.441% kept HE22 GLN 102 - QB ALA 103 4.67 +/- 1.63 32.849% * 10.8855% (0.22 1.26 17.01) = 21.515% kept QD PHE 34 - QB ALA 103 8.64 +/- 2.72 7.202% * 24.6622% (0.40 1.59 1.96) = 10.686% kept HN VAL 47 - QB ALA 103 11.47 +/- 2.54 3.828% * 5.9128% (0.33 0.46 0.02) = 1.362% kept HZ2 TRP 51 - QB ALA 103 10.00 +/- 3.71 12.092% * 0.6205% (0.79 0.02 0.02) = 0.451% kept HN ARG+ 84 - QB ALA 103 9.35 +/- 1.80 4.683% * 0.2360% (0.30 0.02 0.02) = 0.066% HE ARG+ 53 - QB ALA 103 14.77 +/- 3.97 1.417% * 0.1369% (0.18 0.02 0.02) = 0.012% Distance limit 4.80 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 = 0.841, support = 1.98, residual support = 7.63: QE PHE 34 - QD1 LEU 43 3.92 +/- 1.50 31.125% * 34.0224% (0.96 1.72 7.65) = 43.900% kept QD PHE 34 - QD1 LEU 43 4.34 +/- 1.38 25.210% * 30.9676% (0.59 2.53 7.65) = 32.364% kept HZ PHE 34 - QD1 LEU 43 5.05 +/- 1.69 16.575% * 34.1425% (0.96 1.72 7.65) = 23.462% kept HZ2 TRP 51 - QD1 LEU 43 11.54 +/- 3.28 8.349% * 0.3960% (0.96 0.02 0.02) = 0.137% kept HN VAL 47 - QD1 LEU 43 6.86 +/- 1.44 13.504% * 0.2125% (0.52 0.02 0.02) = 0.119% kept HE22 GLN 102 - QD1 LEU 43 10.86 +/- 3.26 4.459% * 0.0623% (0.15 0.02 0.02) = 0.012% HN ARG+ 84 - QD1 LEU 43 15.70 +/- 3.37 0.778% * 0.1966% (0.48 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (7.05, 1.32, 21.79 ppm): 3 chemical-shift based assignments, quality = 0.767, support = 1.08, residual support = 2.2: QE PHE 21 - QB ALA 103 7.93 +/- 3.99 43.072% * 96.2514% (0.77 1.10 2.25) = 97.528% kept QD TYR 83 - QB ALA 103 7.31 +/- 1.89 40.288% * 1.8056% (0.79 0.02 0.02) = 1.711% kept HE21 GLN 16 - QB ALA 103 10.27 +/- 2.64 16.640% * 1.9430% (0.85 0.02 0.02) = 0.761% kept Distance limit 5.50 A violated in 5 structures by 0.71 A, kept. Peak 168 (7.04, -0.10, 21.91 ppm): 3 chemical-shift based assignments, quality = 0.969, support = 2.88, residual support = 8.9: QE PHE 21 - QD1 LEU 43 5.52 +/- 3.26 56.571% * 99.0853% (0.97 2.89 8.93) = 99.646% kept HE21 GLN 16 - QD1 LEU 43 10.45 +/- 2.92 22.194% * 0.4984% (0.70 0.02 0.02) = 0.197% kept QD TYR 83 - QD1 LEU 43 12.26 +/- 2.70 21.235% * 0.4163% (0.59 0.02 0.02) = 0.157% kept Distance limit 5.50 A violated in 3 structures by 0.58 A, kept. Peak 169 (6.87, -0.11, 21.86 ppm): 4 chemical-shift based assignments, quality = 0.597, support = 1.91, residual support = 8.9: QD PHE 21 - QD1 LEU 43 5.64 +/- 2.42 39.247% * 56.8477% (0.55 2.28 8.93) = 58.750% kept HZ PHE 21 - QD1 LEU 43 6.71 +/- 3.97 36.718% * 42.3040% (0.67 1.40 8.93) = 40.902% kept HD21 ASN 119 - QD1 LEU 43 15.97 +/- 5.30 18.068% * 0.6738% (0.74 0.02 0.02) = 0.321% kept HD22 ASN 15 - QD1 LEU 43 13.71 +/- 2.99 5.966% * 0.1745% (0.19 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 1 structures by 0.18 A, kept. Peak 170 (4.84, 0.70, 21.72 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 2.74, residual support = 10.9: HA THR 95 - QG2 VAL 94 3.54 +/- 0.36 49.618% * 38.9737% (0.25 2.93 12.71) = 65.529% kept HA MET 97 - QG2 VAL 94 5.90 +/- 1.12 14.680% * 35.7530% (0.33 2.02 0.98) = 17.785% kept HA ASN 89 - QG2 VAL 94 6.06 +/- 1.88 19.917% * 24.4923% (0.16 2.80 14.26) = 16.530% kept HA MET 97 - QD1 LEU 9 13.84 +/- 5.15 6.102% * 0.6376% (0.02 0.75 0.02) = 0.132% kept HA GLU- 107 - QG2 VAL 94 10.60 +/- 2.95 5.807% * 0.1167% (0.11 0.02 0.02) = 0.023% HA THR 95 - QD1 LEU 9 15.75 +/- 5.28 1.979% * 0.0127% (0.01 0.02 0.02) = 0.001% HA ASN 89 - QD1 LEU 9 15.90 +/- 4.40 1.025% * 0.0084% (0.01 0.02 0.02) = 0.000% HA GLU- 107 - QD1 LEU 9 20.59 +/- 5.93 0.872% * 0.0056% (0.01 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.79, 1.17, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.159, support = 1.75, residual support = 6.0: HA GLU- 107 - QG2 THR 106 4.42 +/- 0.79 53.303% * 57.0770% (0.17 1.81 6.24) = 86.175% kept HA ASN 89 - QG2 THR 106 8.18 +/- 1.27 13.870% * 27.5592% (0.08 1.73 5.73) = 10.827% kept HA PRO 116 - QG2 THR 106 12.37 +/- 3.75 6.746% * 12.4499% (0.23 0.28 0.02) = 2.379% kept HA LYS+ 113 - QG2 THR 106 11.70 +/- 3.38 7.956% * 1.1641% (0.31 0.02 0.02) = 0.262% kept HA ASN 15 - QG2 THR 106 14.84 +/- 4.39 9.285% * 0.8397% (0.22 0.02 0.02) = 0.221% kept HA ASP- 115 - QG2 THR 106 12.63 +/- 3.73 6.143% * 0.6829% (0.18 0.02 0.02) = 0.119% kept HA MET 97 - QG2 THR 106 13.50 +/- 2.98 2.697% * 0.2273% (0.06 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.72, 1.11, 21.83 ppm): 24 chemical-shift based assignments, quality = 0.698, support = 0.681, residual support = 0.378: HA PRO 31 - QG2 THR 61 10.18 +/- 3.96 9.366% * 36.7029% (0.97 0.47 0.02) = 44.089% kept HA PRO 31 - QG2 THR 96 10.90 +/- 3.50 7.702% * 21.9663% (0.87 0.31 0.02) = 21.697% kept HA ASN 89 - QG2 THR 95 9.86 +/- 1.45 8.092% * 16.5744% (0.10 2.00 2.10) = 17.201% kept HA ASN 89 - QG2 THR 96 11.25 +/- 2.14 6.492% * 12.4606% (0.28 0.56 0.02) = 10.375% kept HA2 GLY 30 - QG2 THR 61 9.67 +/- 3.58 9.659% * 1.3914% (0.87 0.02 0.02) = 1.724% kept HA2 GLY 30 - QG2 THR 95 11.82 +/- 2.49 5.080% * 2.3113% (0.29 0.10 0.02) = 1.506% kept HA2 GLY 30 - QG2 THR 96 11.30 +/- 2.82 5.423% * 1.2584% (0.79 0.02 0.02) = 0.875% kept HA PRO 31 - QG2 THR 95 11.00 +/- 3.11 7.948% * 0.5183% (0.32 0.02 0.02) = 0.528% kept HA HIS+ 7 - QG2 THR 61 17.87 +/- 4.91 3.214% * 0.8784% (0.55 0.02 0.02) = 0.362% kept HA HIS+ 7 - QG2 THR 96 17.70 +/- 6.14 3.252% * 0.7944% (0.50 0.02 0.02) = 0.331% kept HA2 GLY 30 - QG2 THR 79 17.66 +/- 3.79 1.489% * 0.9532% (0.59 0.02 0.02) = 0.182% kept HA HIS+ 5 - QG2 THR 96 19.20 +/- 6.38 6.078% * 0.2165% (0.14 0.02 0.02) = 0.169% kept HA HIS+ 7 - QG2 THR 79 22.84 +/- 6.07 2.096% * 0.6017% (0.38 0.02 0.02) = 0.162% kept HA PRO 31 - QG2 THR 79 18.24 +/- 3.34 1.092% * 1.0605% (0.66 0.02 0.02) = 0.148% kept HA ASN 89 - QG2 THR 79 13.23 +/- 2.31 2.877% * 0.3392% (0.21 0.02 0.02) = 0.125% kept HA ASN 89 - QG2 THR 61 15.05 +/- 3.21 1.686% * 0.4951% (0.31 0.02 0.02) = 0.107% kept HA HIS+ 7 - QG2 THR 95 17.86 +/- 5.62 2.553% * 0.2941% (0.18 0.02 0.02) = 0.096% HA HIS+ 5 - QG2 THR 61 18.17 +/- 6.18 2.238% * 0.2394% (0.15 0.02 0.02) = 0.069% HA MET 118 - QG2 THR 96 16.65 +/- 3.59 2.313% * 0.2165% (0.14 0.02 0.02) = 0.064% HA MET 118 - QG2 THR 79 15.68 +/- 3.84 2.575% * 0.1640% (0.10 0.02 0.02) = 0.054% HA MET 118 - QG2 THR 61 19.08 +/- 4.23 1.752% * 0.2394% (0.15 0.02 0.02) = 0.054% HA MET 118 - QG2 THR 95 15.39 +/- 3.82 3.962% * 0.0801% (0.05 0.02 0.02) = 0.041% HA HIS+ 5 - QG2 THR 95 19.34 +/- 5.61 2.237% * 0.0801% (0.05 0.02 0.02) = 0.023% HA HIS+ 5 - QG2 THR 79 23.68 +/- 6.79 0.825% * 0.1640% (0.10 0.02 0.02) = 0.017% Distance limit 5.17 A violated in 6 structures by 1.05 A, kept. Peak 173 (4.52, 1.32, 21.79 ppm): 11 chemical-shift based assignments, quality = 0.512, support = 3.55, residual support = 32.8: HA ASN 89 - QB ALA 103 3.32 +/- 0.60 42.762% * 63.3987% (0.51 4.05 39.07) = 83.803% kept HA LYS+ 55 - QB ALA 103 11.97 +/- 5.54 19.743% * 15.4205% (0.64 0.78 0.38) = 9.411% kept HA VAL 73 - QB ALA 103 6.91 +/- 2.03 12.983% * 12.7481% (0.29 1.45 0.60) = 5.116% kept HB THR 46 - QB ALA 103 12.52 +/- 3.56 6.705% * 6.4528% (0.64 0.33 0.02) = 1.337% kept HA LEU 17 - QB ALA 103 8.05 +/- 3.59 11.745% * 0.8251% (0.16 0.17 0.02) = 0.300% kept HA SER 77 - QB ALA 103 12.33 +/- 2.71 1.756% * 0.1852% (0.30 0.02 0.02) = 0.010% HA LYS+ 78 - QB ALA 103 14.07 +/- 2.41 0.585% * 0.4536% (0.74 0.02 0.02) = 0.008% HA GLU- 10 - QB ALA 103 15.06 +/- 4.10 1.021% * 0.2233% (0.36 0.02 0.02) = 0.007% HA ASN 76 - QB ALA 103 10.91 +/- 1.85 1.380% * 0.0735% (0.12 0.02 0.02) = 0.003% HA CYS 123 - QB ALA 103 15.09 +/- 2.93 0.562% * 0.1354% (0.22 0.02 0.02) = 0.002% HA THR 79 - QB ALA 103 13.02 +/- 2.51 0.758% * 0.0838% (0.14 0.02 0.02) = 0.002% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.37, 1.11, 21.80 ppm): 64 chemical-shift based assignments, quality = 0.251, support = 3.87, residual support = 25.4: O HB THR 61 - QG2 THR 61 2.16 +/- 0.01 44.567% * 42.2236% (0.18 10.0 4.12 27.38) = 89.061% kept HA LYS+ 60 - QG2 THR 61 4.78 +/- 0.63 5.112% * 24.7986% (0.83 1.0 2.59 16.52) = 6.000% kept HA VAL 73 - QG2 THR 96 7.97 +/- 2.32 8.808% * 8.4977% (0.94 1.0 0.79 0.02) = 3.543% kept HA VAL 73 - QG2 THR 95 7.30 +/- 2.32 2.134% * 5.1757% (0.27 1.0 1.67 6.46) = 0.523% kept HA VAL 94 - QG2 THR 95 4.88 +/- 0.57 4.349% * 0.9445% (0.04 1.0 1.98 12.71) = 0.194% kept HA ASN 89 - QG2 THR 96 11.25 +/- 2.14 0.764% * 4.6684% (0.73 1.0 0.56 0.02) = 0.169% kept HA ASN 89 - QG2 THR 95 9.86 +/- 1.45 0.617% * 4.8265% (0.21 1.0 2.00 2.10) = 0.141% kept HA ASN 57 - QG2 THR 61 9.28 +/- 2.49 1.651% * 1.7320% (0.74 1.0 0.20 0.02) = 0.135% kept HA THR 38 - QG2 THR 96 13.48 +/- 4.88 4.384% * 0.2079% (0.91 1.0 0.02 0.02) = 0.043% HA SER 88 - QG2 THR 95 11.32 +/- 3.11 2.626% * 0.3166% (0.07 1.0 0.41 0.02) = 0.039% HA SER 88 - QG2 THR 96 13.31 +/- 3.29 0.907% * 0.7810% (0.23 1.0 0.29 0.02) = 0.034% HB3 HIS+ 4 - QG2 THR 95 18.19 +/- 6.01 6.155% * 0.0618% (0.27 1.0 0.02 0.02) = 0.018% HB3 HIS+ 4 - QG2 THR 96 18.27 +/- 6.11 1.746% * 0.2149% (0.94 1.0 0.02 0.02) = 0.018% HA TRP 51 - QG2 THR 61 10.36 +/- 2.53 1.594% * 0.1208% (0.53 1.0 0.02 0.02) = 0.009% HA HIS+ 3 - QG2 THR 61 16.95 +/- 6.59 0.852% * 0.1208% (0.53 1.0 0.02 0.02) = 0.005% HA1 GLY 26 - QG2 THR 96 15.91 +/- 4.16 0.648% * 0.1479% (0.64 1.0 0.02 0.02) = 0.005% HA VAL 73 - QG2 THR 79 10.05 +/- 2.31 0.732% * 0.1266% (0.55 1.0 0.02 0.02) = 0.004% HA ALA 37 - QG2 THR 96 14.72 +/- 4.76 0.490% * 0.1799% (0.78 1.0 0.02 0.02) = 0.004% HA LYS+ 60 - QG2 THR 96 15.43 +/- 3.41 0.454% * 0.1932% (0.84 1.0 0.02 0.02) = 0.004% HA2 GLY 26 - QG2 THR 96 15.64 +/- 3.69 0.400% * 0.2079% (0.91 1.0 0.02 0.02) = 0.004% HB3 HIS+ 4 - QG2 THR 61 16.26 +/- 6.55 0.341% * 0.2129% (0.93 1.0 0.02 0.02) = 0.003% HA VAL 73 - QG2 THR 61 15.00 +/- 3.12 0.337% * 0.2134% (0.93 1.0 0.02 0.02) = 0.003% HA2 GLY 26 - QG2 THR 61 13.17 +/- 3.27 0.283% * 0.2059% (0.90 1.0 0.02 0.02) = 0.003% HA MET 1 - QG2 THR 61 18.62 +/- 7.35 0.331% * 0.1708% (0.74 1.0 0.02 0.02) = 0.003% HA MET 1 - QG2 THR 96 20.16 +/- 6.29 0.266% * 0.1725% (0.75 1.0 0.02 0.02) = 0.002% HA LYS+ 117 - QG2 THR 96 16.38 +/- 4.27 0.228% * 0.1932% (0.84 1.0 0.02 0.02) = 0.002% HA HIS+ 3 - QG2 THR 96 18.20 +/- 5.59 0.358% * 0.1219% (0.53 1.0 0.02 0.02) = 0.002% HA THR 38 - QG2 THR 61 13.78 +/- 2.09 0.209% * 0.2059% (0.90 1.0 0.02 0.02) = 0.002% HA VAL 94 - QG2 THR 96 7.25 +/- 0.76 1.273% * 0.0332% (0.14 1.0 0.02 9.09) = 0.002% HA ASN 89 - QG2 THR 61 15.05 +/- 3.21 0.250% * 0.1662% (0.72 1.0 0.02 0.02) = 0.002% HA LYS+ 117 - QG2 THR 95 15.07 +/- 4.06 0.707% * 0.0556% (0.24 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - QG2 THR 61 13.44 +/- 3.07 0.253% * 0.1466% (0.64 1.0 0.02 0.02) = 0.002% HA ASN 89 - QG2 THR 79 13.23 +/- 2.31 0.375% * 0.0986% (0.43 1.0 0.02 0.02) = 0.002% HA ASN 57 - QG2 THR 96 16.23 +/- 2.73 0.161% * 0.1725% (0.75 1.0 0.02 0.02) = 0.001% HA ALA 37 - QG2 THR 61 15.68 +/- 2.46 0.139% * 0.1782% (0.78 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - QG2 THR 61 18.67 +/- 3.84 0.121% * 0.1913% (0.83 1.0 0.02 0.02) = 0.001% HB3 HIS+ 4 - QG2 THR 79 22.76 +/- 6.68 0.182% * 0.1264% (0.55 1.0 0.02 0.02) = 0.001% HA THR 38 - QG2 THR 95 13.68 +/- 3.94 0.377% * 0.0598% (0.26 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - QG2 THR 95 15.99 +/- 3.40 0.376% * 0.0556% (0.24 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - QG2 THR 79 16.37 +/- 3.67 0.164% * 0.1136% (0.50 1.0 0.02 0.02) = 0.001% HA ASN 57 - QG2 THR 79 20.42 +/- 5.10 0.166% * 0.1014% (0.44 1.0 0.02 0.02) = 0.001% HA TRP 51 - QG2 THR 96 16.90 +/- 2.69 0.137% * 0.1219% (0.53 1.0 0.02 0.02) = 0.001% HB THR 61 - QG2 THR 96 15.12 +/- 3.46 0.347% * 0.0426% (0.19 1.0 0.02 0.02) = 0.001% HA ALA 37 - QG2 THR 95 14.65 +/- 4.32 0.263% * 0.0518% (0.23 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - QG2 THR 79 19.67 +/- 4.21 0.102% * 0.1222% (0.53 1.0 0.02 0.02) = 0.001% HA SER 88 - QG2 THR 61 15.91 +/- 3.78 0.232% * 0.0532% (0.23 1.0 0.02 0.02) = 0.001% HA VAL 94 - QG2 THR 79 12.63 +/- 3.65 0.551% * 0.0195% (0.09 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - QG2 THR 79 20.61 +/- 4.99 0.093% * 0.1136% (0.50 1.0 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 79 21.84 +/- 4.18 0.086% * 0.1222% (0.53 1.0 0.02 0.02) = 0.000% HA HIS+ 3 - QG2 THR 95 18.37 +/- 5.09 0.287% * 0.0351% (0.15 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 16.31 +/- 2.79 0.161% * 0.0598% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 79 19.67 +/- 4.09 0.098% * 0.0870% (0.38 1.0 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 16.69 +/- 3.67 0.160% * 0.0496% (0.22 1.0 0.02 0.02) = 0.000% HA MET 1 - QG2 THR 95 20.45 +/- 5.79 0.155% * 0.0496% (0.22 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 95 16.63 +/- 3.27 0.178% * 0.0426% (0.19 1.0 0.02 0.02) = 0.000% HA HIS+ 3 - QG2 THR 79 22.64 +/- 5.64 0.100% * 0.0717% (0.31 1.0 0.02 0.02) = 0.000% HA ALA 37 - QG2 THR 79 23.04 +/- 4.02 0.058% * 0.1058% (0.46 1.0 0.02 0.02) = 0.000% HA MET 1 - QG2 THR 79 24.52 +/- 6.14 0.058% * 0.1014% (0.44 1.0 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 15.77 +/- 3.52 0.481% * 0.0123% (0.05 1.0 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 79 15.11 +/- 2.26 0.177% * 0.0316% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 61 16.04 +/- 2.70 0.159% * 0.0329% (0.14 1.0 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 21.07 +/- 3.64 0.069% * 0.0717% (0.31 1.0 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 17.78 +/- 2.05 0.095% * 0.0351% (0.15 1.0 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 79 21.22 +/- 4.37 0.067% * 0.0251% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.77 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 = 0.0884, support = 1.83, residual support = 24.1: O T HA THR 106 - QG2 THR 106 2.89 +/- 0.41 65.501% * 61.4979% (0.08 10.0 10.00 1.86 25.08) = 95.360% kept HA ASN 89 - QG2 THR 106 8.18 +/- 1.27 5.087% * 20.2137% (0.30 1.0 1.00 1.73 5.73) = 2.434% kept HA VAL 73 - QG2 THR 106 9.40 +/- 2.87 5.908% * 13.3130% (0.30 1.0 1.00 1.12 3.45) = 1.862% kept HA LEU 90 - QG2 THR 106 9.24 +/- 2.08 6.906% * 1.0918% (0.12 1.0 1.00 0.23 0.02) = 0.178% kept T HA VAL 94 - QG2 THR 106 9.03 +/- 2.23 4.164% * 0.6150% (0.08 1.0 10.00 0.02 0.02) = 0.061% T HA ILE 29 - QG2 THR 106 15.41 +/- 2.30 0.589% * 2.7378% (0.35 1.0 10.00 0.02 0.02) = 0.038% HA PRO 112 - QG2 THR 106 11.09 +/- 2.74 5.623% * 0.2613% (0.34 1.0 1.00 0.02 0.02) = 0.035% HA PRO 104 - QG2 THR 106 6.89 +/- 0.94 5.929% * 0.2212% (0.28 1.0 1.00 0.02 2.21) = 0.031% HB THR 61 - QG2 THR 106 19.26 +/- 3.26 0.294% * 0.0484% (0.06 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 186 (4.17, 1.17, 21.83 ppm): 6 chemical-shift based assignments, quality = 0.326, support = 1.6, residual support = 5.11: HA ASN 89 - QG2 THR 106 8.18 +/- 1.27 29.691% * 80.4452% (0.37 1.00 1.73 5.73) = 84.053% kept HA VAL 73 - QG2 THR 106 9.40 +/- 2.87 28.845% * 7.7113% (0.06 1.00 1.12 3.45) = 7.828% kept HB2 SER 88 - QG2 THR 106 8.82 +/- 2.82 27.847% * 7.6962% (0.09 1.00 0.72 0.23) = 7.542% kept T HA LYS+ 44 - QG2 THR 106 17.35 +/- 2.80 3.613% * 3.4412% (0.14 10.00 0.02 0.02) = 0.437% kept HA MET 126 - QG2 THR 106 17.97 +/- 5.66 6.992% * 0.4669% (0.19 1.00 0.02 0.02) = 0.115% kept HA GLU- 64 - QG2 THR 106 19.67 +/- 3.74 3.013% * 0.2392% (0.10 1.00 0.02 0.02) = 0.025% Distance limit 4.34 A violated in 12 structures by 1.96 A, kept. Peak 187 (4.11, 1.32, 21.78 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 3.64, residual support = 33.9: HA ASN 89 - QB ALA 103 3.32 +/- 0.60 46.929% * 42.5776% (0.88 1.00 4.05 39.07) = 86.617% kept HA VAL 105 - QB ALA 103 5.95 +/- 0.75 11.870% * 14.3566% (0.82 1.00 1.47 0.85) = 7.387% kept T HA THR 46 - QB ALA 103 12.67 +/- 3.37 2.724% * 34.5721% (0.88 10.00 0.33 0.02) = 4.082% kept HB THR 106 - QB ALA 103 8.06 +/- 1.37 5.215% * 4.9120% (0.79 1.00 0.52 0.02) = 1.110% kept HD2 PRO 59 - QB ALA 103 12.09 +/- 3.15 5.155% * 3.1099% (0.30 1.00 0.86 0.02) = 0.695% kept HA ALA 70 - QB ALA 103 9.57 +/- 3.62 6.280% * 0.1284% (0.54 1.00 0.02 0.02) = 0.035% HA ARG+ 53 - QB ALA 103 14.47 +/- 4.62 3.917% * 0.1696% (0.71 1.00 0.02 0.02) = 0.029% HA2 GLY 71 - QB ALA 103 9.24 +/- 3.69 14.904% * 0.0419% (0.18 1.00 0.02 0.02) = 0.027% HA LYS+ 44 - QB ALA 103 11.60 +/- 3.03 3.007% * 0.1319% (0.55 1.00 0.02 0.02) = 0.017% Distance limit 5.26 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): 22 chemical-shift based assignments, quality = 0.62, support = 1.89, residual support = 9.03: T HB THR 96 - QG2 VAL 94 4.90 +/- 1.35 16.200% * 72.2265% (0.65 10.00 1.77 9.09) = 76.571% kept HA ASN 89 - QG2 VAL 94 6.06 +/- 1.88 12.656% * 11.0567% (0.63 1.00 2.80 14.26) = 9.158% kept HA THR 96 - QG2 VAL 94 4.29 +/- 0.45 16.634% * 6.2900% (0.37 1.00 2.69 9.09) = 6.847% kept HA LEU 74 - QG2 VAL 94 5.64 +/- 1.72 12.939% * 6.2615% (0.66 1.00 1.52 2.48) = 5.302% kept T HB THR 96 - QD1 LEU 9 14.65 +/- 6.12 9.577% * 3.1740% (0.05 10.00 0.93 0.34) = 1.989% kept HA LEU 74 - QD1 LEU 9 15.75 +/- 3.98 1.123% * 0.4140% (0.05 1.00 1.21 1.98) = 0.030% T HA LYS+ 44 - QD1 LEU 9 13.77 +/- 5.07 5.787% * 0.0617% (0.05 10.00 0.02 0.02) = 0.023% HA LYS+ 44 - QG2 VAL 94 11.33 +/- 2.66 4.521% * 0.0742% (0.59 1.00 0.02 0.02) = 0.022% HA THR 96 - QD1 LEU 9 14.96 +/- 5.36 2.341% * 0.0909% (0.03 1.00 0.47 0.34) = 0.014% HB3 CYS 121 - QG2 VAL 94 12.29 +/- 4.28 1.965% * 0.0809% (0.65 1.00 0.02 0.02) = 0.010% HB3 SER 77 - QG2 VAL 94 10.21 +/- 2.92 2.754% * 0.0557% (0.45 1.00 0.02 0.02) = 0.010% HB2 SER 77 - QG2 VAL 94 10.83 +/- 2.89 2.754% * 0.0402% (0.32 1.00 0.02 0.02) = 0.007% HA VAL 122 - QG2 VAL 94 13.16 +/- 4.08 1.250% * 0.0762% (0.61 1.00 0.02 0.02) = 0.006% HA1 GLY 114 - QG2 VAL 94 11.48 +/- 3.58 2.677% * 0.0339% (0.27 1.00 0.02 0.02) = 0.006% HA ILE 48 - QG2 VAL 94 12.28 +/- 2.04 1.151% * 0.0182% (0.15 1.00 0.02 0.02) = 0.001% T HA ILE 48 - QD1 LEU 9 13.92 +/- 3.52 1.311% * 0.0152% (0.01 10.00 0.02 0.02) = 0.001% HB3 SER 77 - QD1 LEU 9 18.84 +/- 5.28 1.167% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA ASN 89 - QD1 LEU 9 15.90 +/- 4.40 0.781% * 0.0066% (0.05 1.00 0.02 0.02) = 0.000% HB2 SER 77 - QD1 LEU 9 19.49 +/- 5.45 1.290% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - QD1 LEU 9 20.69 +/- 4.36 0.289% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 114 - QD1 LEU 9 19.10 +/- 5.71 0.593% * 0.0028% (0.02 1.00 0.02 0.02) = 0.000% HA VAL 122 - QD1 LEU 9 21.58 +/- 4.56 0.240% * 0.0063% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 196 (3.73, -0.11, 21.88 ppm): 7 chemical-shift based assignments, quality = 0.929, support = 3.51, residual support = 52.8: T HA LEU 43 - QD1 LEU 43 3.57 +/- 0.44 47.794% * 97.5493% (0.94 10.00 3.52 53.38) = 98.764% kept HA LYS+ 44 - QD1 LEU 43 5.24 +/- 1.24 26.010% * 2.1682% (0.14 1.00 2.89 10.05) = 1.195% kept HA ASN 89 - QD1 LEU 43 10.54 +/- 3.15 8.366% * 0.0773% (0.74 1.00 0.02 0.02) = 0.014% HA ILE 48 - QD1 LEU 43 8.13 +/- 2.11 6.598% * 0.0955% (0.92 1.00 0.02 0.02) = 0.013% HD3 PRO 104 - QD1 LEU 43 10.00 +/- 2.65 8.352% * 0.0734% (0.71 1.00 0.02 0.02) = 0.013% HB3 SER 27 - QD1 LEU 43 12.69 +/- 1.73 1.343% * 0.0225% (0.22 1.00 0.02 0.02) = 0.001% HB2 HIS+ 4 - QD1 LEU 43 14.84 +/- 4.94 1.537% * 0.0137% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 5.26 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 = 0.772, support = 4.39, residual support = 53.4: O T HB3 LEU 43 - QD1 LEU 43 2.68 +/- 0.45 32.035% * 72.2812% (0.99 10.0 10.00 4.35 53.38) = 65.171% kept O T HB2 LEU 43 - QD1 LEU 43 2.28 +/- 0.29 45.477% * 27.1883% (0.37 10.0 10.00 4.46 53.38) = 34.799% kept HB VAL 87 - QD1 LEU 43 13.55 +/- 4.58 7.451% * 0.0498% (0.68 1.0 1.00 0.02 0.02) = 0.010% HG3 GLU- 56 - QD1 LEU 43 13.12 +/- 3.70 2.980% * 0.0724% (0.99 1.0 1.00 0.02 0.02) = 0.006% HA1 GLY 58 - QD1 LEU 43 10.79 +/- 2.50 1.137% * 0.1797% (0.20 1.0 1.00 0.25 0.02) = 0.006% HB VAL 47 - QD1 LEU 43 7.01 +/- 2.69 8.073% * 0.0181% (0.25 1.0 1.00 0.02 0.02) = 0.004% HB VAL 65 - QD1 LEU 43 9.35 +/- 2.14 1.170% * 0.0526% (0.72 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - QD1 LEU 43 12.62 +/- 2.64 0.396% * 0.0697% (0.95 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QD1 LEU 43 9.41 +/- 1.83 0.806% * 0.0181% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - QD1 LEU 43 18.99 +/- 5.85 0.150% * 0.0298% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 LEU 43 16.59 +/- 3.70 0.165% * 0.0224% (0.31 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 LEU 43 17.24 +/- 4.17 0.160% * 0.0181% (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 = 0.768, support = 4.16, residual support = 8.62: HB2 LEU 67 - QD1 LEU 43 4.65 +/- 1.87 36.760% * 92.5851% (0.78 4.25 8.82) = 97.751% kept HD3 LYS+ 32 - QD1 LEU 43 7.84 +/- 2.36 14.686% * 3.3031% (0.59 0.20 0.02) = 1.393% kept HB3 LYS+ 32 - QD1 LEU 43 7.59 +/- 2.19 16.964% * 0.9538% (0.17 0.20 0.02) = 0.465% kept HB ILE 100 - QD1 LEU 43 10.39 +/- 2.94 8.828% * 0.4353% (0.78 0.02 0.02) = 0.110% kept HB3 LEU 17 - QD1 LEU 43 10.85 +/- 2.13 6.483% * 0.3948% (0.70 0.02 0.02) = 0.074% HG12 ILE 101 - QD1 LEU 43 11.22 +/- 3.17 4.892% * 0.4353% (0.78 0.02 0.02) = 0.061% HG LEU 23 - QD1 LEU 43 11.00 +/- 2.15 5.178% * 0.3948% (0.70 0.02 0.02) = 0.059% HG3 LYS+ 110 - QD1 LEU 43 16.56 +/- 3.98 3.034% * 0.4716% (0.84 0.02 0.02) = 0.041% HG2 LYS+ 110 - QD1 LEU 43 16.72 +/- 3.81 2.270% * 0.4875% (0.87 0.02 0.02) = 0.032% HG3 LYS+ 78 - QD1 LEU 43 18.07 +/- 3.48 0.905% * 0.5388% (0.96 0.02 0.02) = 0.014% Distance limit 5.40 A violated in 0 structures by 0.05 A, kept. Peak 224 (1.42, -0.11, 21.88 ppm): 11 chemical-shift based assignments, quality = 0.765, support = 1.36, residual support = 5.52: T QG2 THR 38 - QD1 LEU 43 3.60 +/- 1.51 35.381% * 59.7686% (0.75 10.00 0.96 4.05) = 76.059% kept QB ALA 42 - QD1 LEU 43 4.28 +/- 0.82 22.748% * 14.9206% (0.67 1.00 2.67 10.66) = 12.208% kept HD3 LYS+ 44 - QD1 LEU 43 7.24 +/- 1.81 14.610% * 21.5068% (0.98 1.00 2.65 10.05) = 11.302% kept QB ALA 37 - QD1 LEU 43 7.70 +/- 1.44 2.899% * 1.9564% (0.75 1.00 0.31 0.02) = 0.204% kept HD3 LYS+ 20 - QD1 LEU 43 8.36 +/- 1.39 3.801% * 1.1627% (0.22 1.00 0.64 0.02) = 0.159% kept HB3 LYS+ 60 - QD1 LEU 43 10.86 +/- 2.59 6.817% * 0.0986% (0.60 1.00 0.02 0.02) = 0.024% HG LEU 74 - QD1 LEU 43 10.00 +/- 2.25 6.081% * 0.0613% (0.37 1.00 0.02 0.02) = 0.013% HG3 LYS+ 55 - QD1 LEU 43 13.36 +/- 3.72 2.581% * 0.1358% (0.82 1.00 0.02 0.02) = 0.013% HG LEU 90 - QD1 LEU 43 13.28 +/- 3.94 3.806% * 0.0855% (0.52 1.00 0.02 0.02) = 0.012% HD3 LYS+ 113 - QD1 LEU 43 15.74 +/- 3.77 0.708% * 0.1410% (0.85 1.00 0.02 0.02) = 0.004% HG3 LYS+ 108 - QD1 LEU 43 17.20 +/- 2.89 0.569% * 0.1626% (0.98 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 = 0.205, support = 6.3, residual support = 32.4: T HB ILE 68 - QD1 LEU 43 3.00 +/- 0.92 51.042% * 85.4924% (0.19 10.00 6.49 33.47) = 96.674% kept HB3 LYS+ 66 - QD1 LEU 43 7.66 +/- 2.07 11.599% * 8.8264% (0.67 1.00 0.59 0.02) = 2.268% kept QB ALA 33 - QD1 LEU 43 7.42 +/- 1.68 8.960% * 2.9867% (0.15 1.00 0.90 0.02) = 0.593% kept HG3 LYS+ 32 - QD1 LEU 43 7.73 +/- 2.10 12.773% * 1.1616% (0.15 1.00 0.35 0.02) = 0.329% kept HG LEU 74 - QD1 LEU 43 10.00 +/- 2.25 6.141% * 0.4264% (0.97 1.00 0.02 0.02) = 0.058% HG3 PRO 59 - QD1 LEU 43 12.00 +/- 2.78 3.901% * 0.4320% (0.98 1.00 0.02 0.02) = 0.037% HB2 LEU 74 - QD1 LEU 43 10.58 +/- 2.50 3.713% * 0.3137% (0.71 1.00 0.02 0.02) = 0.026% QG2 THR 106 - QD1 LEU 43 12.82 +/- 2.27 1.871% * 0.3608% (0.82 1.00 0.02 0.02) = 0.015% 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 = 0.76: T HG LEU 74 - QG2 THR 106 10.50 +/- 2.22 34.238% * 76.4869% (0.29 10.00 0.02 0.91) = 83.487% kept QG1 VAL 99 - QG2 THR 106 12.38 +/- 2.23 22.613% * 8.8708% (0.34 1.00 0.02 0.02) = 6.395% kept HG2 LYS+ 20 - QG2 THR 106 12.53 +/- 3.27 26.370% * 7.4757% (0.29 1.00 0.02 0.02) = 6.285% kept HG13 ILE 100 - QG2 THR 106 13.62 +/- 2.65 16.779% * 7.1666% (0.28 1.00 0.02 0.02) = 3.833% kept Distance limit 3.51 A violated in 20 structures by 5.29 A, eliminated. Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 14 chemical-shift based assignments, quality = 0.613, support = 2.39, residual support = 20.3: QD1 LEU 67 - QD1 LEU 43 4.35 +/- 1.81 25.406% * 44.6831% (0.59 2.54 8.82) = 48.404% kept HG13 ILE 68 - QD1 LEU 43 3.93 +/- 1.10 24.128% * 46.5450% (0.65 2.40 33.47) = 47.884% kept QG1 VAL 47 - QD1 LEU 43 5.89 +/- 2.11 13.719% * 4.8072% (0.53 0.31 0.02) = 2.812% kept QG2 VAL 62 - QD1 LEU 43 6.61 +/- 2.15 9.950% * 1.4065% (0.13 0.38 0.02) = 0.597% kept QG2 VAL 87 - QD1 LEU 43 11.52 +/- 3.78 6.407% * 0.3703% (0.62 0.02 0.02) = 0.101% kept QG2 VAL 99 - QD1 LEU 43 9.34 +/- 2.02 2.340% * 0.4472% (0.75 0.02 0.02) = 0.045% QD1 LEU 17 - QD1 LEU 43 8.92 +/- 2.11 4.338% * 0.2172% (0.36 0.02 0.02) = 0.040% QG2 VAL 73 - QD1 LEU 43 10.04 +/- 1.77 1.714% * 0.4583% (0.77 0.02 0.02) = 0.033% QG2 VAL 105 - QD1 LEU 43 10.16 +/- 2.11 2.299% * 0.2939% (0.49 0.02 0.02) = 0.029% HG LEU 74 - QD1 LEU 43 10.00 +/- 2.25 1.648% * 0.2918% (0.49 0.02 0.02) = 0.021% HG12 ILE 29 - QD1 LEU 43 8.33 +/- 2.27 4.820% * 0.0848% (0.14 0.02 0.02) = 0.017% QG1 VAL 105 - QD1 LEU 43 11.13 +/- 1.87 0.963% * 0.1992% (0.33 0.02 0.02) = 0.008% QG1 VAL 80 - QD1 LEU 43 13.77 +/- 3.38 0.884% * 0.1208% (0.20 0.02 0.02) = 0.005% QG1 VAL 122 - QD1 LEU 43 14.10 +/- 4.88 1.384% * 0.0748% (0.13 0.02 0.02) = 0.004% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 266 (0.70, -0.10, 21.87 ppm): 10 chemical-shift based assignments, quality = 0.922, support = 1.36, residual support = 6.2: HG LEU 67 - QD1 LEU 43 5.35 +/- 1.62 15.961% * 72.3889% (0.96 1.75 8.82) = 70.294% kept QD1 ILE 19 - QD1 LEU 43 4.45 +/- 1.46 22.327% * 18.3601% (0.86 0.49 0.02) = 24.941% kept HG12 ILE 19 - QD1 LEU 43 5.69 +/- 1.57 10.325% * 3.3654% (0.76 0.10 0.02) = 2.114% kept QG2 ILE 48 - QD1 LEU 43 6.42 +/- 1.71 11.267% * 2.6050% (0.56 0.11 0.02) = 1.786% kept QG2 VAL 94 - QD1 LEU 43 7.90 +/- 1.84 5.152% * 0.6854% (0.80 0.02 0.02) = 0.215% kept HB2 LEU 9 - QD1 LEU 43 13.21 +/- 5.31 3.705% * 0.8097% (0.94 0.02 0.02) = 0.182% kept QG2 VAL 40 - QD1 LEU 43 4.43 +/- 1.17 19.908% * 0.1499% (0.17 0.02 0.02) = 0.182% kept QG2 ILE 101 - QD1 LEU 43 9.68 +/- 2.13 2.835% * 0.5880% (0.68 0.02 0.02) = 0.101% kept QG1 VAL 62 - QD1 LEU 43 7.33 +/- 2.02 6.747% * 0.2380% (0.28 0.02 0.02) = 0.098% HG2 PRO 59 - QD1 LEU 43 11.83 +/- 3.11 1.774% * 0.8097% (0.94 0.02 0.02) = 0.087% 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 = 3.65, residual support = 53.4: O QD2 LEU 43 - QD1 LEU 43 2.02 +/- 0.06 100.000% *100.0000% (0.75 10.0 3.65 53.38) = 100.000% kept Distance limit 5.07 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 = 3.91, residual support = 11.9: HN THR 96 - QG2 THR 95 3.05 +/- 0.75 26.970% * 62.9208% (0.21 4.49 14.10) = 69.477% kept HN THR 96 - QG2 THR 96 2.96 +/- 0.74 29.798% * 17.1568% (0.08 3.15 9.15) = 20.931% kept HN MET 97 - QG2 THR 96 3.44 +/- 0.83 25.617% * 4.5505% (0.06 1.24 3.62) = 4.773% kept HN MET 97 - QG2 THR 95 4.92 +/- 1.04 8.565% * 13.5962% (0.14 1.45 0.99) = 4.768% kept HN PHE 21 - QG2 THR 96 10.46 +/- 2.72 2.407% * 0.1014% (0.08 0.02 0.02) = 0.010% HN ARG+ 22 - QG2 THR 61 11.58 +/- 2.48 0.816% * 0.2093% (0.16 0.02 0.02) = 0.007% HN PHE 21 - QG2 THR 61 11.39 +/- 2.62 0.796% * 0.1894% (0.14 0.02 0.02) = 0.006% HN PHE 21 - QG2 THR 95 11.06 +/- 1.52 0.563% * 0.2602% (0.20 0.02 0.02) = 0.006% HN ARG+ 22 - QG2 THR 96 11.39 +/- 2.87 1.263% * 0.1120% (0.09 0.02 0.02) = 0.006% HN ARG+ 22 - QG2 THR 95 12.14 +/- 1.90 0.393% * 0.2876% (0.22 0.02 0.02) = 0.005% HN LEU 17 - QG2 THR 95 10.86 +/- 2.98 0.848% * 0.1301% (0.10 0.02 0.02) = 0.005% HN THR 96 - QG2 THR 61 15.12 +/- 3.01 0.261% * 0.2038% (0.16 0.02 0.02) = 0.002% HN LEU 17 - QG2 THR 61 14.76 +/- 3.94 0.548% * 0.0947% (0.07 0.02 0.02) = 0.002% HN LEU 17 - QG2 THR 96 11.55 +/- 2.93 0.889% * 0.0507% (0.04 0.02 0.02) = 0.002% HN MET 97 - QG2 THR 61 14.00 +/- 2.29 0.266% * 0.1366% (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 = 0.293, support = 2.29, residual support = 11.6: HN THR 95 - QG1 VAL 94 3.51 +/- 0.79 66.453% * 75.8135% (0.28 2.46 12.71) = 91.416% kept HN SER 69 - QG1 VAL 94 7.31 +/- 2.59 22.456% * 20.4074% (0.45 0.41 0.02) = 8.315% kept HN LYS+ 32 - QG1 VAL 94 9.67 +/- 2.67 8.172% * 1.3420% (0.61 0.02 0.02) = 0.199% kept HN ASN 57 - QG1 VAL 94 15.33 +/- 3.32 1.850% * 1.6067% (0.73 0.02 0.02) = 0.054% HN LYS+ 60 - QG1 VAL 94 15.30 +/- 2.25 1.069% * 0.8304% (0.38 0.02 0.02) = 0.016% 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 3.09 +/- 0.72 89.366% * 97.7975% (0.52 2.73 13.55) = 99.895% kept HN LYS+ 20 - QG2 THR 38 9.05 +/- 1.79 6.925% * 1.0213% (0.75 0.02 0.02) = 0.081% HN VAL 73 - QG2 THR 38 12.48 +/- 2.12 2.331% * 0.5072% (0.37 0.02 0.02) = 0.014% HN VAL 80 - QG2 THR 38 19.23 +/- 3.64 1.378% * 0.6740% (0.49 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 286 (8.47, 4.18, 62.80 ppm): 12 chemical-shift based assignments, quality = 0.0838, support = 5.58, residual support = 23.1: O HN LEU 74 - HA VAL 73 2.27 +/- 0.08 67.372% * 82.0371% (0.08 10.0 5.64 23.45) = 98.603% kept HN GLY 92 - HA VAL 73 7.86 +/- 3.08 6.395% * 8.0946% (0.14 1.0 1.16 0.12) = 0.924% kept HN GLU- 18 - HA VAL 73 10.34 +/- 3.59 2.825% * 4.9018% (0.08 1.0 1.20 0.02) = 0.247% kept HN GLY 92 - HB2 SER 88 8.86 +/- 1.51 2.401% * 2.4913% (0.16 1.0 0.33 0.02) = 0.107% kept HN GLU- 107 - HA VAL 73 10.95 +/- 3.43 2.416% * 1.7454% (0.15 1.0 0.24 0.02) = 0.075% HN GLU- 107 - HB2 SER 88 10.37 +/- 3.38 11.126% * 0.1569% (0.16 1.0 0.02 0.02) = 0.031% HN GLU- 18 - HB2 SER 88 10.60 +/- 5.59 3.986% * 0.0896% (0.09 1.0 0.02 0.02) = 0.006% HN LYS+ 113 - HB2 SER 88 10.80 +/- 2.75 1.263% * 0.1461% (0.15 1.0 0.02 0.02) = 0.003% HN LYS+ 113 - HA VAL 73 15.24 +/- 4.18 0.962% * 0.1338% (0.14 1.0 0.02 0.02) = 0.002% HN LEU 74 - HB2 SER 88 11.08 +/- 1.64 0.751% * 0.0896% (0.09 1.0 0.02 0.02) = 0.001% HN GLU- 10 - HA VAL 73 18.60 +/- 5.28 0.388% * 0.0544% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HB2 SER 88 20.68 +/- 4.52 0.116% * 0.0594% (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 287 (8.23, 4.38, 63.07 ppm): 13 chemical-shift based assignments, quality = 0.367, support = 4.95, residual support = 14.6: HN VAL 94 - HA VAL 73 5.47 +/- 3.07 34.624% * 41.2436% (0.35 6.22 21.98) = 62.268% kept HN VAL 105 - HA VAL 73 7.80 +/- 2.70 17.201% * 22.1338% (0.32 3.62 2.73) = 16.602% kept HN THR 106 - HA VAL 73 8.98 +/- 3.57 17.048% * 18.7981% (0.35 2.83 3.45) = 13.974% kept HN LEU 67 - HA VAL 73 12.11 +/- 3.28 10.044% * 15.8243% (0.70 1.18 0.02) = 6.930% kept HN GLN 16 - HA VAL 73 12.84 +/- 3.21 5.288% * 0.4111% (0.13 0.17 0.02) = 0.095% HN LYS+ 81 - HA VAL 73 11.73 +/- 2.53 3.616% * 0.2672% (0.70 0.02 0.02) = 0.042% HN MET 118 - HA VAL 73 14.39 +/- 2.94 1.731% * 0.2702% (0.71 0.02 0.02) = 0.020% HN GLU- 12 - HA VAL 73 18.17 +/- 4.67 1.785% * 0.2517% (0.66 0.02 0.02) = 0.020% HN GLY 58 - HA VAL 73 17.41 +/- 4.04 1.024% * 0.2726% (0.72 0.02 0.02) = 0.012% HN ALA 11 - HA VAL 73 18.59 +/- 4.88 3.240% * 0.0841% (0.22 0.02 0.02) = 0.012% HN SER 49 - HA VAL 73 16.49 +/- 2.56 1.020% * 0.2631% (0.69 0.02 0.02) = 0.012% HN ASP- 115 - HA VAL 73 14.10 +/- 3.20 1.866% * 0.1121% (0.29 0.02 0.02) = 0.009% HN GLU- 45 - HA VAL 73 15.34 +/- 2.29 1.512% * 0.0680% (0.18 0.02 0.02) = 0.004% Distance limit 4.76 A violated in 1 structures by 0.17 A, kept. Peak 288 (8.18, 3.81, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (8.22, 0.82, 21.52 ppm): 13 chemical-shift based assignments, quality = 0.994, support = 3.4, residual support = 17.3: HN VAL 94 - QG1 VAL 94 2.67 +/- 0.76 62.052% * 75.2879% (0.99 3.63 18.90) = 91.041% kept HN VAL 105 - QG1 VAL 94 5.90 +/- 1.90 20.295% * 22.4913% (0.99 1.09 0.84) = 8.895% kept HN GLU- 45 - QG1 VAL 94 13.25 +/- 2.70 1.614% * 0.3718% (0.89 0.02 0.02) = 0.012% HN LYS+ 117 - QG1 VAL 94 10.67 +/- 2.56 2.288% * 0.2018% (0.48 0.02 0.02) = 0.009% HN LEU 67 - QG1 VAL 94 10.46 +/- 2.09 2.963% * 0.1556% (0.37 0.02 0.02) = 0.009% HN LYS+ 81 - QG1 VAL 94 11.11 +/- 2.23 2.535% * 0.1556% (0.37 0.02 0.02) = 0.008% HN ALA 33 - QG1 VAL 94 9.77 +/- 2.58 2.774% * 0.1153% (0.28 0.02 0.02) = 0.006% HN MET 118 - QG1 VAL 94 11.77 +/- 2.31 1.331% * 0.1705% (0.41 0.02 0.02) = 0.004% HN ALA 11 - QG1 VAL 94 15.31 +/- 3.92 0.564% * 0.3922% (0.94 0.02 0.02) = 0.004% HN SER 49 - QG1 VAL 94 14.21 +/- 1.77 0.780% * 0.2682% (0.64 0.02 0.02) = 0.004% HN GLY 58 - QG1 VAL 94 14.59 +/- 2.88 0.896% * 0.2018% (0.48 0.02 0.02) = 0.004% HN ASN 119 - QG1 VAL 94 12.01 +/- 2.00 1.253% * 0.0726% (0.17 0.02 0.02) = 0.002% HN GLU- 12 - QG1 VAL 94 14.80 +/- 3.71 0.653% * 0.1153% (0.28 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): 14 chemical-shift based assignments, quality = 0.113, support = 0.771, residual support = 1.79: HN ASN 15 - QG2 VAL 13 3.33 +/- 0.64 50.124% * 15.4128% (0.02 1.09 2.66) = 67.071% kept HN CYS 121 - QG1 VAL 94 10.80 +/- 3.38 4.455% * 26.9096% (0.44 0.08 0.02) = 10.407% kept HN VAL 122 - QG1 VAL 94 11.49 +/- 3.97 4.216% * 22.0413% (0.33 0.09 0.02) = 8.067% kept HN HIS+ 5 - QG2 VAL 13 13.03 +/- 3.92 6.361% * 13.9531% (0.07 0.27 0.02) = 7.705% kept HN LYS+ 110 - QG1 VAL 94 10.83 +/- 3.11 7.752% * 6.7535% (0.44 0.02 0.02) = 4.545% kept HN CYS 121 - QG2 VAL 13 17.03 +/- 6.09 5.287% * 1.3735% (0.09 0.02 0.02) = 0.630% kept HN GLY 2 - QG2 VAL 13 13.41 +/- 5.69 8.557% * 0.3957% (0.03 0.02 0.02) = 0.294% kept HN HIS+ 5 - QG1 VAL 94 17.73 +/- 4.50 0.616% * 5.0816% (0.33 0.02 0.02) = 0.272% kept HN VAL 122 - QG2 VAL 13 17.60 +/- 6.19 2.863% * 1.0335% (0.07 0.02 0.02) = 0.257% kept HN ASN 15 - QG1 VAL 94 11.60 +/- 2.51 1.888% * 1.3849% (0.09 0.02 0.02) = 0.227% kept HN HIS+ 3 - QG2 VAL 13 12.74 +/- 4.98 5.441% * 0.3957% (0.03 0.02 0.02) = 0.187% kept HN LYS+ 110 - QG2 VAL 13 16.46 +/- 4.52 1.501% * 1.3735% (0.09 0.02 0.02) = 0.179% kept HN HIS+ 3 - QG1 VAL 94 17.40 +/- 4.86 0.497% * 1.9457% (0.13 0.02 0.02) = 0.084% HN GLY 2 - QG1 VAL 94 18.24 +/- 5.06 0.443% * 1.9457% (0.13 0.02 0.02) = 0.075% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. 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 = 0.589, support = 1.6, residual support = 4.97: QD PHE 34 - QG2 THR 38 3.38 +/- 0.69 55.828% * 21.5059% (0.49 1.37 4.98) = 45.935% kept QE PHE 34 - QG2 THR 38 4.50 +/- 0.96 25.058% * 39.3958% (0.67 1.82 4.98) = 37.768% kept HZ PHE 34 - QG2 THR 38 6.01 +/- 1.20 11.108% * 38.1250% (0.67 1.77 4.98) = 16.202% kept HN VAL 47 - QG2 THR 38 9.32 +/- 1.94 5.709% * 0.2794% (0.44 0.02 0.02) = 0.061% HZ2 TRP 51 - QG2 THR 38 14.47 +/- 3.28 1.653% * 0.4319% (0.67 0.02 0.02) = 0.027% HN ARG+ 84 - QG2 THR 38 17.70 +/- 2.88 0.645% * 0.2620% (0.41 0.02 0.02) = 0.006% 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 = 0.0877, support = 0.02, residual support = 0.02: HA ILE 68 - HA VAL 73 9.14 +/- 2.12 39.376% * 22.4166% (0.10 0.02 0.02) = 47.994% kept HA ILE 68 - HB2 SER 88 12.87 +/- 2.68 19.557% * 22.4365% (0.10 0.02 0.02) = 23.858% kept HA ILE 68 - HA LYS+ 110 17.98 +/- 3.09 6.955% * 24.2868% (0.10 0.02 0.02) = 9.184% kept HA PHE 34 - HA VAL 73 14.76 +/- 2.72 13.248% * 10.0055% (0.04 0.02 0.02) = 7.207% kept HA PHE 34 - HB2 SER 88 15.58 +/- 4.87 12.030% * 10.0144% (0.04 0.02 0.02) = 6.550% kept HA PHE 34 - HA LYS+ 110 20.30 +/- 4.93 8.834% * 10.8403% (0.05 0.02 0.02) = 5.207% kept Distance limit 5.50 A violated in 16 structures by 2.65 A, eliminated. Peak unassigned. Peak 294 (4.79, 0.83, 21.45 ppm): 6 chemical-shift based assignments, quality = 0.243, support = 3.24, residual support = 14.0: HA ASN 89 - QG1 VAL 94 4.70 +/- 2.22 53.505% * 91.4383% (0.23 3.29 14.26) = 98.546% kept HA LYS+ 113 - QG1 VAL 94 12.16 +/- 3.99 12.716% * 2.2123% (0.93 0.02 0.02) = 0.567% kept HA ASN 15 - QG1 VAL 94 11.26 +/- 2.55 7.913% * 1.9841% (0.84 0.02 0.02) = 0.316% kept HA PRO 116 - QG1 VAL 94 10.64 +/- 2.51 6.015% * 2.0422% (0.86 0.02 0.02) = 0.247% kept HA GLU- 107 - QG1 VAL 94 9.81 +/- 2.77 15.659% * 0.5516% (0.23 0.02 0.02) = 0.174% kept HA ASP- 115 - QG1 VAL 94 11.51 +/- 2.58 4.192% * 1.7715% (0.75 0.02 0.02) = 0.150% kept Distance limit 5.50 A violated in 2 structures by 0.25 A, kept. Peak 295 (4.28, 0.82, 21.51 ppm): 15 chemical-shift based assignments, quality = 0.74, support = 4.37, residual support = 18.2: HA VAL 73 - QG1 VAL 94 3.84 +/- 2.22 32.354% * 45.6767% (0.68 5.28 21.98) = 61.136% kept HA ASN 89 - QG1 VAL 94 4.70 +/- 2.22 21.934% * 36.3405% (0.87 3.29 14.26) = 32.976% kept HA PRO 104 - QG1 VAL 94 5.60 +/- 1.68 9.548% * 7.1424% (0.34 1.66 2.08) = 2.821% kept HA LEU 90 - QG1 VAL 94 6.29 +/- 2.07 7.399% * 6.6421% (0.80 0.66 0.02) = 2.033% kept HA THR 106 - QG1 VAL 94 7.61 +/- 2.11 8.171% * 2.6001% (0.92 0.22 0.02) = 0.879% kept HA ALA 91 - QG1 VAL 94 6.44 +/- 1.51 7.247% * 0.2324% (0.92 0.02 0.63) = 0.070% HA SER 85 - QG1 VAL 94 7.94 +/- 1.64 3.443% * 0.2258% (0.89 0.02 0.02) = 0.032% HA GLU- 75 - QG1 VAL 94 7.85 +/- 2.10 4.285% * 0.1226% (0.48 0.02 0.02) = 0.022% HA ARG+ 84 - QG1 VAL 94 9.02 +/- 1.41 1.608% * 0.2016% (0.80 0.02 0.02) = 0.013% HA VAL 65 - QG1 VAL 94 13.85 +/- 2.17 0.652% * 0.2103% (0.83 0.02 0.02) = 0.006% HD3 PRO 59 - QG1 VAL 94 14.80 +/- 2.58 0.501% * 0.2258% (0.89 0.02 0.02) = 0.005% HA PRO 52 - QG1 VAL 94 17.59 +/- 2.58 0.273% * 0.2258% (0.89 0.02 0.02) = 0.003% HA2 GLY 114 - QG1 VAL 94 11.62 +/- 3.46 1.088% * 0.0498% (0.20 0.02 0.02) = 0.002% HA GLU- 56 - QG1 VAL 94 15.86 +/- 3.73 0.494% * 0.0700% (0.28 0.02 0.02) = 0.001% HA ILE 29 - QG1 VAL 94 11.19 +/- 2.03 1.003% * 0.0341% (0.13 0.02 0.02) = 0.001% Distance limit 5.25 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 = 2.77, residual support = 20.5: O T HB THR 38 - QG2 THR 38 2.16 +/- 0.01 84.220% * 75.1146% (0.60 10.0 10.00 2.79 20.69) = 98.867% kept T HA LYS+ 44 - QG2 THR 38 7.86 +/- 1.32 2.470% * 23.4423% (0.66 1.0 10.00 0.57 0.02) = 0.905% kept HB THR 39 - QG2 THR 38 4.73 +/- 0.86 11.585% * 1.2493% (0.09 1.0 1.00 2.13 13.55) = 0.226% kept HA ASN 89 - QG2 THR 38 12.37 +/- 2.74 0.820% * 0.0864% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 85 - QG2 THR 38 15.51 +/- 3.83 0.679% * 0.0490% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QG2 THR 38 18.17 +/- 3.13 0.226% * 0.0584% (0.47 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.00, 1.08, 21.52 ppm): 32 chemical-shift based assignments, quality = 0.184, support = 2.55, residual support = 17.5: O HB THR 95 - QG2 THR 95 2.16 +/- 0.01 57.887% * 84.2274% (0.18 10.0 2.56 17.58) = 99.632% kept HA ASN 89 - QG2 THR 95 9.86 +/- 1.45 0.798% * 12.1571% (0.27 1.0 2.00 2.10) = 0.198% kept HA LYS+ 44 - QG2 THR 61 7.62 +/- 2.00 5.053% * 1.0924% (0.16 1.0 0.30 0.02) = 0.113% kept HA ASN 89 - QG2 THR 96 11.25 +/- 2.14 0.985% * 0.9547% (0.07 1.0 0.56 0.02) = 0.019% HB3 SER 77 - QG2 THR 95 11.53 +/- 4.56 5.763% * 0.1140% (0.25 1.0 0.02 0.02) = 0.013% HA1 GLY 92 - QG2 THR 79 12.01 +/- 4.35 4.922% * 0.0359% (0.08 1.0 0.02 0.02) = 0.004% HB3 SER 77 - QG2 THR 79 7.08 +/- 0.95 2.971% * 0.0486% (0.11 1.0 0.02 0.15) = 0.003% HB THR 39 - QG2 THR 96 13.48 +/- 4.60 3.605% * 0.0345% (0.08 1.0 0.02 0.02) = 0.003% HB3 HIS+ 5 - QG2 THR 95 19.70 +/- 5.94 0.662% * 0.1215% (0.27 1.0 0.02 0.02) = 0.002% HB THR 95 - QG2 THR 96 5.93 +/- 0.48 3.043% * 0.0238% (0.05 1.0 0.02 14.10) = 0.001% HA LYS+ 44 - QG2 THR 95 12.89 +/- 3.32 0.500% * 0.1219% (0.27 1.0 0.02 0.02) = 0.001% HB THR 39 - QG2 THR 95 13.86 +/- 3.95 0.462% * 0.1223% (0.27 1.0 0.02 0.02) = 0.001% HB THR 38 - QG2 THR 96 12.90 +/- 5.21 4.229% * 0.0130% (0.03 1.0 0.02 0.02) = 0.001% HA1 GLY 92 - QG2 THR 95 10.12 +/- 0.72 0.597% * 0.0842% (0.18 1.0 0.02 0.02) = 0.001% HB3 SER 77 - QG2 THR 96 11.74 +/- 4.06 1.321% * 0.0322% (0.07 1.0 0.02 0.02) = 0.001% HA ASN 89 - QG2 THR 79 13.23 +/- 2.31 0.744% * 0.0518% (0.11 1.0 0.02 0.02) = 0.001% HB3 HIS+ 5 - QG2 THR 96 19.54 +/- 6.56 1.090% * 0.0343% (0.07 1.0 0.02 0.02) = 0.001% HB THR 39 - QG2 THR 61 12.77 +/- 2.38 0.421% * 0.0731% (0.16 1.0 0.02 0.02) = 0.001% HB THR 38 - QG2 THR 95 12.97 +/- 4.11 0.651% * 0.0460% (0.10 1.0 0.02 0.02) = 0.001% HA ASN 89 - QG2 THR 61 15.05 +/- 3.21 0.382% * 0.0727% (0.16 1.0 0.02 0.02) = 0.001% HB THR 95 - QG2 THR 79 13.53 +/- 4.04 0.757% * 0.0359% (0.08 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - QG2 THR 96 12.11 +/- 3.42 0.736% * 0.0344% (0.08 1.0 0.02 0.02) = 0.001% HB3 HIS+ 5 - QG2 THR 61 18.66 +/- 6.54 0.259% * 0.0727% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 61 17.31 +/- 3.89 0.292% * 0.0504% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 96 11.04 +/- 1.36 0.563% * 0.0238% (0.05 1.0 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 61 16.06 +/- 3.19 0.259% * 0.0504% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 61 18.59 +/- 4.05 0.176% * 0.0681% (0.15 1.0 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 61 13.73 +/- 2.88 0.351% * 0.0275% (0.06 1.0 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 79 21.28 +/- 4.40 0.144% * 0.0521% (0.11 1.0 0.02 0.02) = 0.000% HB3 HIS+ 5 - QG2 THR 79 24.00 +/- 6.81 0.127% * 0.0518% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 79 19.46 +/- 3.27 0.108% * 0.0520% (0.11 1.0 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 79 21.18 +/- 4.29 0.141% * 0.0196% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 299 (3.83, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (2.25, 1.08, 21.47 ppm): 24 chemical-shift based assignments, quality = 0.0582, support = 0.63, residual support = 0.802: HA1 GLY 58 - QG2 THR 61 7.90 +/- 1.86 10.655% * 43.6622% (0.05 0.95 1.30) = 60.960% kept HG2 GLU- 56 - QG2 THR 61 10.21 +/- 2.84 8.374% * 11.9292% (0.09 0.13 0.02) = 13.089% kept HB VAL 80 - QG2 THR 96 14.35 +/- 3.35 4.967% * 12.4096% (0.05 0.23 0.02) = 8.076% kept HG3 GLU- 75 - QG2 THR 96 10.93 +/- 3.20 7.662% * 6.9361% (0.03 0.24 0.02) = 6.963% kept HB VAL 80 - QG2 THR 95 13.15 +/- 3.45 5.486% * 3.6305% (0.18 0.02 0.02) = 2.610% kept HG3 GLU- 75 - QG2 THR 95 10.58 +/- 3.38 8.089% * 1.9144% (0.10 0.02 0.02) = 2.029% kept HG3 GLU- 10 - QG2 THR 95 16.54 +/- 5.31 3.280% * 2.9136% (0.15 0.02 0.02) = 1.252% kept HG2 GLU- 56 - QG2 THR 95 17.63 +/- 3.92 1.437% * 3.0392% (0.15 0.02 0.02) = 0.572% kept HB3 PRO 52 - QG2 THR 61 11.94 +/- 3.21 6.284% * 0.6851% (0.03 0.02 0.02) = 0.564% kept HG3 GLU- 75 - QG2 THR 61 16.60 +/- 4.26 3.551% * 1.1678% (0.06 0.02 0.02) = 0.543% kept HA1 GLY 58 - QG2 THR 95 14.79 +/- 3.31 2.424% * 1.5138% (0.08 0.02 0.02) = 0.481% kept HG3 MET 118 - QG2 THR 95 15.78 +/- 3.95 4.305% * 0.8101% (0.04 0.02 0.02) = 0.457% kept HB VAL 80 - QG2 THR 61 19.66 +/- 4.67 1.478% * 2.2147% (0.11 0.02 0.02) = 0.429% kept HG3 GLU- 18 - QG2 THR 95 9.93 +/- 2.02 6.017% * 0.4924% (0.02 0.02 0.36) = 0.388% kept HG3 GLU- 10 - QG2 THR 96 16.83 +/- 5.46 2.745% * 0.8795% (0.04 0.02 0.02) = 0.316% kept HG3 GLU- 10 - QG2 THR 61 17.57 +/- 4.69 1.314% * 1.7774% (0.09 0.02 0.02) = 0.306% kept HG3 GLU- 18 - QG2 THR 96 10.53 +/- 2.88 8.586% * 0.1487% (0.01 0.02 0.19) = 0.167% kept HG2 GLU- 56 - QG2 THR 96 16.89 +/- 2.97 1.386% * 0.9175% (0.05 0.02 0.02) = 0.167% kept HG3 GLU- 18 - QG2 THR 61 14.62 +/- 4.31 4.205% * 0.3004% (0.01 0.02 0.02) = 0.166% kept HA1 GLY 58 - QG2 THR 96 14.13 +/- 2.86 2.664% * 0.4570% (0.02 0.02 0.02) = 0.160% kept HB3 PRO 52 - QG2 THR 95 20.09 +/- 2.78 0.717% * 1.1231% (0.06 0.02 0.02) = 0.105% kept HG3 MET 118 - QG2 THR 61 19.37 +/- 4.31 1.484% * 0.4942% (0.02 0.02 0.02) = 0.096% HG3 MET 118 - QG2 THR 96 17.25 +/- 3.70 2.068% * 0.2445% (0.01 0.02 0.02) = 0.066% HB3 PRO 52 - QG2 THR 96 19.14 +/- 2.89 0.822% * 0.3390% (0.02 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 2 structures by 0.44 A, kept. Not enough quality. Peak unassigned. Peak 301 (2.19, 4.38, 63.05 ppm): 15 chemical-shift based assignments, quality = 0.526, support = 2.13, residual support = 3.83: T HB3 PRO 104 - HA VAL 73 7.23 +/- 2.34 13.555% * 66.4639% (0.67 10.00 1.97 4.91) = 64.482% kept T HB3 GLU- 75 - HA VAL 73 5.99 +/- 1.19 17.463% * 19.8843% (0.20 10.00 2.60 1.92) = 24.853% kept HG2 GLN 102 - HA VAL 73 7.94 +/- 2.98 15.389% * 5.9632% (0.50 1.00 2.37 1.19) = 6.568% kept HG2 PRO 104 - HA VAL 73 6.60 +/- 2.22 16.810% * 1.9366% (0.17 1.00 2.23 4.91) = 2.330% kept HG2 GLN 16 - HA VAL 73 11.90 +/- 2.81 5.828% * 2.1149% (0.64 1.00 0.65 0.02) = 0.882% kept T HB2 ASP- 82 - HA VAL 73 10.48 +/- 2.96 8.189% * 0.5348% (0.53 10.00 0.02 0.02) = 0.313% kept HG3 GLN 16 - HA VAL 73 12.20 +/- 2.86 4.260% * 0.8791% (0.32 1.00 0.55 0.02) = 0.268% kept T HG3 GLU- 107 - HA VAL 73 13.37 +/- 3.15 1.718% * 1.2804% (0.10 10.00 0.24 0.02) = 0.157% kept T HG3 GLU- 109 - HA VAL 73 14.47 +/- 4.88 7.411% * 0.1733% (0.17 10.00 0.02 0.02) = 0.092% T HG3 GLU- 54 - HA VAL 73 20.09 +/- 5.34 0.632% * 0.4722% (0.47 10.00 0.02 0.02) = 0.021% HG2 MET 126 - HA VAL 73 17.87 +/- 7.79 1.959% * 0.0719% (0.71 1.00 0.02 0.02) = 0.010% T HB2 GLU- 50 - HA VAL 73 17.23 +/- 3.60 0.969% * 0.1201% (0.12 10.00 0.02 0.02) = 0.008% HB2 LYS+ 113 - HA VAL 73 16.09 +/- 4.18 1.536% * 0.0595% (0.59 1.00 0.02 0.02) = 0.007% HG3 MET 126 - HA VAL 73 17.61 +/- 8.28 2.780% * 0.0216% (0.21 1.00 0.02 0.02) = 0.004% HA1 GLY 58 - HA VAL 73 16.21 +/- 3.93 1.501% * 0.0242% (0.24 1.00 0.02 0.02) = 0.003% Distance limit 5.18 A violated in 0 structures by 0.04 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 = 0.944, support = 3.97, residual support = 22.8: O QG2 VAL 73 - HA VAL 73 2.62 +/- 0.44 49.441% * 78.2039% (0.96 10.0 3.99 23.15) = 95.206% kept HG LEU 74 - HA VAL 73 5.29 +/- 0.89 10.273% * 11.3573% (0.59 1.0 4.72 23.45) = 2.873% kept QG2 VAL 105 - HA VAL 73 7.05 +/- 2.61 10.958% * 3.7644% (0.43 1.0 2.14 2.73) = 1.016% kept QG1 VAL 105 - HA VAL 73 8.02 +/- 2.90 5.412% * 4.6631% (0.55 1.0 2.10 2.73) = 0.621% kept QD1 LEU 17 - HA VAL 73 9.22 +/- 3.65 6.557% * 1.6578% (0.59 1.0 0.70 0.14) = 0.268% kept QG2 VAL 99 - HA VAL 73 8.94 +/- 2.48 4.257% * 0.0777% (0.96 1.0 0.02 0.02) = 0.008% HG13 ILE 68 - HA VAL 73 9.06 +/- 1.71 1.723% * 0.0507% (0.62 1.0 0.02 0.02) = 0.002% QG2 VAL 87 - HA VAL 73 11.22 +/- 1.80 1.265% * 0.0475% (0.59 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HA VAL 73 11.34 +/- 2.75 1.188% * 0.0444% (0.55 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - HA VAL 73 8.70 +/- 2.10 4.212% * 0.0121% (0.15 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 73 9.36 +/- 2.05 1.926% * 0.0155% (0.19 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HA VAL 73 12.86 +/- 2.89 0.648% * 0.0382% (0.47 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 73 12.02 +/- 2.16 0.914% * 0.0155% (0.19 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 73 14.55 +/- 2.76 0.562% * 0.0218% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 14.24 +/- 3.01 0.499% * 0.0195% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 73 20.48 +/- 3.52 0.164% * 0.0106% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.37 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 = 0.0289, support = 0.316, residual support = 0.02: HN LYS+ 66 - HA VAL 73 14.83 +/- 4.13 41.503% * 78.2256% (0.03 0.35 0.02) = 88.600% kept HN GLU- 54 - HA LYS+ 110 24.11 +/- 8.36 23.337% * 8.2316% (0.05 0.02 0.02) = 5.242% kept HN LYS+ 66 - HA LYS+ 110 21.88 +/- 3.83 15.560% * 9.8550% (0.06 0.02 0.02) = 4.185% kept HN GLU- 54 - HA VAL 73 20.09 +/- 3.89 19.600% * 3.6878% (0.02 0.02 0.02) = 1.973% kept Distance limit 5.50 A violated in 18 structures by 6.75 A, eliminated. Peak unassigned. Peak 363 (8.44, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (8.34, 4.06, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (8.27, 4.13, 62.46 ppm): 18 chemical-shift based assignments, quality = 0.209, support = 4.11, residual support = 19.8: O HN THR 106 - HA VAL 105 2.30 +/- 0.13 56.871% * 63.0083% (0.16 10.0 4.40 19.95) = 88.011% kept HN ASN 89 - HB2 SER 88 3.71 +/- 0.69 18.749% * 23.1131% (0.59 1.0 2.01 21.23) = 10.644% kept HN THR 106 - HB2 SER 88 8.67 +/- 3.10 4.166% * 11.8178% (0.30 1.0 2.00 0.23) = 1.209% kept HN ASN 89 - HA VAL 105 6.98 +/- 2.40 8.911% * 0.5190% (0.31 1.0 0.08 18.83) = 0.114% kept HN ASP- 115 - HB2 SER 88 9.56 +/- 3.07 1.641% * 0.1376% (0.35 1.0 0.02 0.02) = 0.006% HN GLN 16 - HB2 SER 88 13.71 +/- 4.88 0.752% * 0.2108% (0.54 1.0 0.02 0.02) = 0.004% HN ALA 91 - HA VAL 105 7.92 +/- 1.55 3.953% * 0.0256% (0.07 1.0 0.02 0.02) = 0.002% HN GLN 16 - HA VAL 105 13.72 +/- 3.66 0.854% * 0.1123% (0.29 1.0 0.02 0.02) = 0.002% HN ALA 91 - HB2 SER 88 7.88 +/- 1.04 1.710% * 0.0481% (0.12 1.0 0.02 0.33) = 0.002% HN ASP- 28 - HB2 SER 88 13.82 +/- 3.53 0.492% * 0.1474% (0.38 1.0 0.02 0.24) = 0.002% HN ASP- 115 - HA VAL 105 12.18 +/- 3.26 0.866% * 0.0733% (0.19 1.0 0.02 0.02) = 0.002% HN ASP- 28 - HA VAL 105 15.38 +/- 3.55 0.404% * 0.0785% (0.20 1.0 0.02 0.02) = 0.001% HN HIS+ 7 - HB2 SER 88 22.00 +/- 4.13 0.095% * 0.2299% (0.59 1.0 0.02 0.02) = 0.001% HN HIS+ 8 - HB2 SER 88 21.66 +/- 3.92 0.098% * 0.1572% (0.40 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - HA VAL 105 22.90 +/- 5.07 0.096% * 0.1225% (0.31 1.0 0.02 0.02) = 0.000% HN HIS+ 8 - HA VAL 105 22.34 +/- 4.98 0.104% * 0.0837% (0.21 1.0 0.02 0.02) = 0.000% HN LEU 9 - HB2 SER 88 21.10 +/- 3.82 0.105% * 0.0750% (0.19 1.0 0.02 0.02) = 0.000% HN LEU 9 - HA VAL 105 21.47 +/- 4.79 0.132% * 0.0400% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.98 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 = 0.525, support = 3.53, residual support = 33.9: HN VAL 87 - HB2 SER 88 4.01 +/- 0.47 70.097% * 84.8250% (0.52 3.65 35.28) = 96.112% kept HN ALA 93 - HB2 SER 88 9.42 +/- 2.12 17.174% * 13.0231% (0.56 0.53 0.02) = 3.615% kept HN LYS+ 55 - HB2 SER 88 18.27 +/- 7.08 8.889% * 1.7046% (0.37 0.10 0.02) = 0.245% kept HN THR 46 - HB2 SER 88 16.94 +/- 4.45 3.839% * 0.4472% (0.50 0.02 0.02) = 0.028% 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): 20 chemical-shift based assignments, quality = 0.508, support = 6.47, residual support = 13.7: HA ASN 89 - QG2 VAL 105 5.24 +/- 1.03 16.797% * 45.8988% (0.51 7.50 18.83) = 59.651% kept HA ASN 89 - QG2 VAL 87 6.66 +/- 0.88 9.209% * 37.6882% (0.49 6.39 7.73) = 26.854% kept HA VAL 73 - QG2 VAL 105 7.05 +/- 2.61 11.185% * 15.0289% (0.58 2.14 2.73) = 13.006% kept HA VAL 94 - QG2 VAL 105 7.29 +/- 2.77 12.569% * 0.1376% (0.57 0.02 0.84) = 0.134% kept HA LYS+ 117 - QG2 VAL 87 7.95 +/- 3.76 9.584% * 0.1173% (0.10 0.09 0.02) = 0.087% HA VAL 94 - QG2 VAL 87 10.52 +/- 3.19 8.394% * 0.1326% (0.55 0.02 0.02) = 0.086% HA PRO 112 - QG2 VAL 87 9.04 +/- 3.19 6.690% * 0.0871% (0.36 0.02 0.02) = 0.045% HA PRO 112 - QG2 VAL 105 9.83 +/- 3.16 6.191% * 0.0904% (0.37 0.02 0.02) = 0.043% HA VAL 73 - QG2 VAL 87 11.22 +/- 1.80 1.862% * 0.1352% (0.56 0.02 0.02) = 0.019% HB THR 61 - QG2 VAL 105 15.66 +/- 3.86 1.395% * 0.1293% (0.53 0.02 0.02) = 0.014% HA1 GLY 26 - QG2 VAL 105 13.69 +/- 4.05 3.219% * 0.0508% (0.21 0.02 0.02) = 0.013% HA ILE 29 - QG2 VAL 105 11.56 +/- 2.63 3.046% * 0.0508% (0.21 0.02 0.02) = 0.012% HA LYS+ 117 - QG2 VAL 105 11.85 +/- 3.16 3.555% * 0.0261% (0.11 0.02 0.02) = 0.007% HB THR 61 - QG2 VAL 87 17.15 +/- 3.32 0.645% * 0.1246% (0.51 0.02 0.02) = 0.006% HA ILE 29 - QG2 VAL 87 13.04 +/- 2.88 1.550% * 0.0490% (0.20 0.02 0.02) = 0.006% HA1 GLY 26 - QG2 VAL 87 14.50 +/- 3.97 1.501% * 0.0490% (0.20 0.02 0.02) = 0.006% HA HIS+ 3 - QG2 VAL 105 18.63 +/- 5.18 0.641% * 0.0668% (0.28 0.02 0.02) = 0.003% HA HIS+ 3 - QG2 VAL 87 19.14 +/- 4.64 0.563% * 0.0644% (0.27 0.02 0.02) = 0.003% HA MET 1 - QG2 VAL 87 20.43 +/- 6.63 0.949% * 0.0358% (0.15 0.02 0.02) = 0.003% HA MET 1 - QG2 VAL 105 20.17 +/- 5.77 0.457% * 0.0372% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 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): 16 chemical-shift based assignments, quality = 0.439, support = 3.14, residual support = 13.9: HA ASN 89 - QG1 VAL 94 4.70 +/- 2.22 28.260% * 85.3395% (0.47 3.29 14.26) = 92.093% kept HB THR 95 - QG1 VAL 94 5.37 +/- 0.78 16.300% * 10.0646% (0.10 1.73 12.71) = 6.264% kept HA1 GLY 92 - QG1 VAL 94 4.91 +/- 1.06 23.095% * 1.4867% (0.10 0.26 0.02) = 1.311% kept HB3 SER 77 - QG1 VAL 94 10.07 +/- 3.03 6.653% * 0.4337% (0.39 0.02 0.02) = 0.110% kept HB THR 38 - QG1 VAL 94 12.63 +/- 3.63 3.822% * 0.4528% (0.41 0.02 0.02) = 0.066% HA LYS+ 44 - QG1 VAL 94 12.36 +/- 2.53 1.942% * 0.5106% (0.46 0.02 0.02) = 0.038% HB THR 38 - QG2 VAL 13 13.45 +/- 3.64 4.819% * 0.1708% (0.15 0.02 0.02) = 0.031% HB3 HIS+ 5 - QG1 VAL 94 18.56 +/- 4.84 1.761% * 0.3166% (0.28 0.02 0.02) = 0.021% HB THR 39 - QG1 VAL 94 13.57 +/- 3.02 1.351% * 0.3377% (0.30 0.02 0.02) = 0.017% HA ASN 89 - QG2 VAL 13 11.87 +/- 3.16 1.600% * 0.1960% (0.18 0.02 0.02) = 0.012% HB3 HIS+ 5 - QG2 VAL 13 13.66 +/- 3.99 2.314% * 0.1195% (0.11 0.02 0.02) = 0.011% HB THR 95 - QG2 VAL 13 13.86 +/- 3.90 4.240% * 0.0439% (0.04 0.02 0.02) = 0.007% HA LYS+ 44 - QG2 VAL 13 15.04 +/- 2.78 0.779% * 0.1927% (0.17 0.02 0.02) = 0.006% HB THR 39 - QG2 VAL 13 15.12 +/- 3.49 1.037% * 0.1274% (0.11 0.02 0.02) = 0.005% HB3 SER 77 - QG2 VAL 13 16.40 +/- 3.46 0.779% * 0.1637% (0.15 0.02 0.02) = 0.005% HA1 GLY 92 - QG2 VAL 13 12.99 +/- 3.79 1.248% * 0.0439% (0.04 0.02 0.02) = 0.002% 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 = 0.528, support = 1.06, residual support = 0.742: HG3 GLN 102 - HB2 SER 88 10.09 +/- 3.21 22.608% * 78.2763% (0.55 1.18 0.84) = 87.606% kept HG3 GLU- 56 - HB2 SER 88 18.21 +/- 7.62 14.786% * 9.2995% (0.32 0.24 0.02) = 6.807% kept HA1 GLY 58 - HB2 SER 88 15.98 +/- 5.72 6.874% * 6.2111% (0.16 0.32 0.02) = 2.114% kept HB2 ASP- 28 - HB2 SER 88 12.28 +/- 3.36 14.195% * 1.6043% (0.67 0.02 0.24) = 1.127% kept HB3 GLU- 75 - HB2 SER 88 13.70 +/- 2.38 13.440% * 1.4440% (0.60 0.02 0.02) = 0.961% kept HB VAL 47 - HB2 SER 88 15.53 +/- 4.35 8.211% * 1.6043% (0.67 0.02 0.02) = 0.652% kept HB3 LEU 43 - HB2 SER 88 14.67 +/- 4.27 15.309% * 0.7145% (0.30 0.02 0.02) = 0.541% kept HB3 LYS+ 78 - HB2 SER 88 18.52 +/- 2.74 4.575% * 0.8459% (0.35 0.02 0.02) = 0.192% kept Distance limit 5.50 A violated in 9 structures by 2.20 A, kept. Peak 390 (2.04, 4.13, 62.49 ppm): 28 chemical-shift based assignments, quality = 0.646, support = 1.76, residual support = 1.65: T HB3 LYS+ 110 - HB2 SER 88 9.85 +/- 5.73 12.971% * 76.8470% (0.63 10.00 1.51 1.52) = 75.069% kept HG3 PRO 86 - HB2 SER 88 5.27 +/- 1.63 17.853% * 16.5555% (0.74 1.00 2.78 2.28) = 22.259% kept T HB3 LYS+ 110 - HA VAL 105 9.35 +/- 3.69 6.904% * 4.1706% (0.22 10.00 0.24 0.02) = 2.168% kept HB3 GLU- 107 - HA VAL 105 7.88 +/- 0.62 4.250% * 0.9236% (0.18 1.00 0.64 0.02) = 0.296% kept HB2 GLU- 45 - HB2 SER 88 17.36 +/- 4.44 3.781% * 0.1174% (0.73 1.00 0.02 0.02) = 0.033% HB3 GLU- 75 - HB2 SER 88 13.70 +/- 2.38 4.993% * 0.0833% (0.52 1.00 0.02 0.02) = 0.031% T HB2 LYS+ 44 - HB2 SER 88 17.44 +/- 4.29 1.076% * 0.3754% (0.23 10.00 0.02 0.02) = 0.030% HG3 PRO 86 - HA VAL 105 8.58 +/- 2.66 5.604% * 0.0410% (0.26 1.00 0.02 0.02) = 0.017% HG2 PRO 116 - HB2 SER 88 8.28 +/- 3.77 9.677% * 0.0188% (0.12 1.00 0.02 0.02) = 0.014% HB3 GLU- 107 - HB2 SER 88 12.51 +/- 3.16 2.107% * 0.0836% (0.52 1.00 0.02 0.02) = 0.013% HB3 PRO 31 - HB2 SER 88 11.64 +/- 3.54 3.850% * 0.0375% (0.23 1.00 0.02 0.02) = 0.011% HB3 GLU- 45 - HB2 SER 88 17.14 +/- 4.32 2.152% * 0.0640% (0.40 1.00 0.02 0.02) = 0.010% HB3 GLU- 75 - HA VAL 105 10.87 +/- 3.00 4.532% * 0.0286% (0.18 1.00 0.02 0.02) = 0.010% HB3 PRO 112 - HB2 SER 88 11.05 +/- 2.85 3.464% * 0.0213% (0.13 1.00 0.02 0.02) = 0.006% HB2 PRO 112 - HB2 SER 88 10.92 +/- 2.91 2.426% * 0.0271% (0.17 1.00 0.02 0.02) = 0.005% T HB2 LYS+ 44 - HA VAL 105 18.39 +/- 3.28 0.467% * 0.1290% (0.08 10.00 0.02 0.02) = 0.005% HB VAL 62 - HB2 SER 88 18.29 +/- 4.12 0.430% * 0.1192% (0.74 1.00 0.02 0.02) = 0.004% HB2 GLU- 45 - HA VAL 105 18.30 +/- 4.22 1.024% * 0.0403% (0.25 1.00 0.02 0.02) = 0.003% HB3 GLU- 10 - HB2 SER 88 20.47 +/- 5.45 0.332% * 0.1206% (0.75 1.00 0.02 0.02) = 0.003% HG3 ARG+ 53 - HB2 SER 88 19.16 +/- 5.56 0.950% * 0.0415% (0.26 1.00 0.02 0.02) = 0.003% HB3 PRO 31 - HA VAL 105 12.05 +/- 3.01 2.463% * 0.0129% (0.08 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HA VAL 105 11.18 +/- 3.92 2.862% * 0.0064% (0.04 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HA VAL 105 12.36 +/- 3.21 2.432% * 0.0073% (0.05 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HA VAL 105 18.10 +/- 3.85 0.744% * 0.0220% (0.14 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HA VAL 105 20.85 +/- 5.40 0.357% * 0.0414% (0.26 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - HA VAL 105 12.53 +/- 2.59 1.544% * 0.0093% (0.06 1.00 0.02 0.02) = 0.001% HB VAL 62 - HA VAL 105 18.95 +/- 3.36 0.347% * 0.0410% (0.26 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - HA VAL 105 20.71 +/- 4.59 0.408% * 0.0143% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 391 (2.05, 0.91, 21.27 ppm): 42 chemical-shift based assignments, quality = 0.306, support = 4.43, residual support = 18.6: T HG3 PRO 86 - QG2 VAL 87 3.80 +/- 0.83 14.857% * 67.7033% (0.31 10.00 4.99 21.49) = 86.742% kept T HB3 LYS+ 110 - QG2 VAL 87 9.18 +/- 4.79 4.893% * 25.8250% (0.26 10.00 0.92 0.02) = 10.897% kept T HB3 LYS+ 110 - QG2 VAL 105 7.47 +/- 3.86 11.753% * 0.7517% (0.35 10.00 0.02 0.02) = 0.762% kept HB3 GLU- 107 - QG2 VAL 105 7.13 +/- 1.28 2.826% * 2.1849% (0.28 1.00 0.72 0.02) = 0.532% kept T HG3 PRO 86 - QG2 VAL 105 7.18 +/- 2.28 6.679% * 0.9060% (0.42 10.00 0.02 0.02) = 0.522% kept HB3 GLU- 75 - QG2 VAL 122 12.47 +/- 5.53 4.035% * 0.8269% (0.11 1.00 0.67 0.33) = 0.288% kept HG2 PRO 116 - QG2 VAL 87 5.90 +/- 3.94 10.243% * 0.1881% (0.04 1.00 0.40 0.02) = 0.166% kept HB3 GLU- 75 - QG2 VAL 105 9.31 +/- 2.59 1.904% * 0.0653% (0.30 1.00 0.02 0.02) = 0.011% HB2 PRO 112 - QG2 VAL 87 8.47 +/- 3.90 5.813% * 0.0139% (0.06 1.00 0.02 0.02) = 0.007% HG2 PRO 116 - QG2 VAL 105 9.11 +/- 3.78 5.891% * 0.0127% (0.06 1.00 0.02 0.02) = 0.006% T HB2 LYS+ 44 - QG2 VAL 105 15.03 +/- 3.23 0.266% * 0.2610% (0.12 10.00 0.02 0.02) = 0.006% HB3 LYS+ 110 - QG2 VAL 122 15.62 +/- 4.93 2.232% * 0.0285% (0.13 1.00 0.02 0.02) = 0.005% HB2 LYS+ 44 - QG2 VAL 122 17.83 +/- 7.18 5.807% * 0.0099% (0.05 1.00 0.02 0.02) = 0.005% T HB2 LYS+ 44 - QG2 VAL 87 16.19 +/- 3.77 0.294% * 0.1951% (0.09 10.00 0.02 0.02) = 0.005% HB2 GLU- 45 - QG2 VAL 105 14.74 +/- 4.03 0.572% * 0.0920% (0.42 1.00 0.02 0.02) = 0.005% HB3 PRO 112 - QG2 VAL 105 9.88 +/- 3.42 3.061% * 0.0145% (0.07 1.00 0.02 0.02) = 0.004% HB3 GLU- 10 - QG2 VAL 105 16.90 +/- 5.22 0.433% * 0.0937% (0.43 1.00 0.02 0.02) = 0.003% HB3 PRO 112 - QG2 VAL 87 8.82 +/- 3.47 2.879% * 0.0108% (0.05 1.00 0.02 0.02) = 0.003% HB3 GLU- 107 - QG2 VAL 87 11.62 +/- 2.48 0.683% * 0.0454% (0.21 1.00 0.02 0.02) = 0.003% HG3 PRO 86 - QG2 VAL 122 13.24 +/- 2.84 0.795% * 0.0343% (0.16 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - QG2 VAL 105 10.03 +/- 2.95 1.348% * 0.0186% (0.09 1.00 0.02 0.02) = 0.002% HB3 PRO 31 - QG2 VAL 105 9.97 +/- 2.00 0.933% * 0.0261% (0.12 1.00 0.02 0.02) = 0.002% HB VAL 62 - QG2 VAL 105 15.47 +/- 3.26 0.266% * 0.0906% (0.42 1.00 0.02 0.02) = 0.002% HB3 PRO 31 - QG2 VAL 87 12.05 +/- 3.45 1.214% * 0.0195% (0.09 1.00 0.02 0.02) = 0.002% HB VAL 62 - QG2 VAL 122 19.51 +/- 6.77 0.607% * 0.0343% (0.16 1.00 0.02 0.02) = 0.002% HB3 GLU- 45 - QG2 VAL 105 14.55 +/- 3.84 0.419% * 0.0457% (0.21 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - QG2 VAL 87 13.00 +/- 1.85 0.359% * 0.0488% (0.23 1.00 0.02 0.02) = 0.002% HB3 GLU- 10 - QG2 VAL 87 18.80 +/- 4.95 0.205% * 0.0700% (0.32 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 87 17.27 +/- 5.15 0.528% * 0.0263% (0.12 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - QG2 VAL 122 15.35 +/- 4.55 2.495% * 0.0055% (0.03 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 105 16.46 +/- 4.23 0.384% * 0.0352% (0.16 1.00 0.02 0.02) = 0.001% HB2 GLU- 45 - QG2 VAL 87 16.26 +/- 3.27 0.184% * 0.0688% (0.32 1.00 0.02 0.02) = 0.001% HB VAL 62 - QG2 VAL 87 16.78 +/- 3.13 0.165% * 0.0677% (0.31 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 122 21.35 +/- 6.29 0.804% * 0.0133% (0.06 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - QG2 VAL 122 21.39 +/- 5.19 0.280% * 0.0355% (0.16 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - QG2 VAL 122 15.18 +/- 4.32 1.286% * 0.0070% (0.03 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - QG2 VAL 122 13.07 +/- 3.45 1.493% * 0.0048% (0.02 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - QG2 VAL 122 16.91 +/- 4.90 0.283% * 0.0230% (0.11 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - QG2 VAL 87 16.08 +/- 3.18 0.188% * 0.0341% (0.16 1.00 0.02 0.02) = 0.001% HB2 GLU- 45 - QG2 VAL 122 19.66 +/- 6.13 0.176% * 0.0349% (0.16 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - QG2 VAL 122 19.40 +/- 6.34 0.220% * 0.0173% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 122 16.29 +/- 4.82 0.243% * 0.0099% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 392 (2.02, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 393 (1.98, 4.18, 62.64 ppm): 24 chemical-shift based assignments, quality = 0.0555, support = 1.65, residual support = 4.14: T HB VAL 105 - HB2 SER 88 8.07 +/- 3.39 10.886% * 24.8760% (0.05 10.00 0.48 7.81) = 29.777% kept T HB3 GLU- 75 - HA VAL 73 5.99 +/- 1.19 10.661% * 18.9041% (0.01 10.00 2.60 1.92) = 22.161% kept HG3 PRO 104 - HA VAL 73 5.76 +/- 2.37 14.109% * 12.9410% (0.05 1.00 2.57 4.91) = 20.078% kept HG3 PRO 104 - HB2 SER 88 7.22 +/- 1.32 6.298% * 15.0898% (0.17 1.00 0.91 0.68) = 10.451% kept HG2 PRO 86 - HB2 SER 88 6.39 +/- 1.30 7.361% * 11.2119% (0.07 1.00 1.59 2.28) = 9.075% kept HB VAL 105 - HA VAL 73 8.81 +/- 3.61 8.107% * 5.2686% (0.02 1.00 3.35 2.73) = 4.697% kept HB3 GLU- 109 - HB2 SER 88 10.94 +/- 3.88 3.018% * 5.2753% (0.06 1.00 0.83 0.13) = 1.751% kept HB2 GLU- 18 - HB2 SER 88 10.53 +/- 5.60 6.457% * 1.5692% (0.04 1.00 0.38 0.02) = 1.114% kept HB2 LYS+ 108 - HB2 SER 88 12.68 +/- 2.81 1.467% * 2.7834% (0.21 1.00 0.14 0.02) = 0.449% kept HB2 GLU- 18 - HA VAL 73 10.53 +/- 3.77 6.930% * 0.2147% (0.01 1.00 0.17 0.02) = 0.164% kept HG2 PRO 86 - HA VAL 73 11.31 +/- 2.35 1.282% * 0.7178% (0.02 1.00 0.33 0.02) = 0.101% kept HG3 PRO 116 - HB2 SER 88 7.90 +/- 3.62 7.015% * 0.0816% (0.04 1.00 0.02 0.02) = 0.063% HB2 LYS+ 108 - HA VAL 73 14.41 +/- 4.40 1.651% * 0.1235% (0.06 1.00 0.02 0.02) = 0.022% T HB2 HIS+ 14 - HA VAL 73 16.21 +/- 3.26 0.510% * 0.3504% (0.02 10.00 0.02 0.02) = 0.020% HB VAL 122 - HA VAL 73 14.34 +/- 6.21 3.929% * 0.0350% (0.02 1.00 0.02 0.02) = 0.015% HB3 GLU- 75 - HB2 SER 88 13.70 +/- 2.38 1.993% * 0.0618% (0.03 1.00 0.02 0.02) = 0.014% HB3 GLU- 109 - HA VAL 73 14.14 +/- 4.50 2.901% * 0.0389% (0.02 1.00 0.02 0.02) = 0.012% HB VAL 122 - HB2 SER 88 16.59 +/- 3.55 0.965% * 0.1146% (0.06 1.00 0.02 0.02) = 0.012% HB2 HIS+ 14 - HB2 SER 88 17.51 +/- 4.54 0.495% * 0.1146% (0.06 1.00 0.02 0.02) = 0.006% HG2 GLU- 64 - HB2 SER 88 20.59 +/- 3.99 0.692% * 0.0636% (0.03 1.00 0.02 0.02) = 0.005% HB VAL 13 - HB2 SER 88 16.98 +/- 4.99 0.477% * 0.0918% (0.05 1.00 0.02 0.02) = 0.005% HG3 PRO 116 - HA VAL 73 12.27 +/- 3.00 1.588% * 0.0249% (0.01 1.00 0.02 0.02) = 0.004% HB VAL 13 - HA VAL 73 15.89 +/- 3.21 0.653% * 0.0281% (0.01 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - HA VAL 73 19.07 +/- 3.89 0.555% * 0.0194% (0.01 1.00 0.02 0.02) = 0.001% 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): 11 chemical-shift based assignments, quality = 0.382, support = 0.741, residual support = 0.763: HG12 ILE 101 - HB2 SER 88 12.03 +/- 3.06 11.130% * 33.7915% (0.54 0.61 0.46) = 33.993% kept HB ILE 100 - HB2 SER 88 13.42 +/- 3.15 7.930% * 33.0157% (0.54 0.60 0.20) = 23.662% kept HG3 LYS+ 110 - HB2 SER 88 11.02 +/- 5.95 19.515% * 11.6029% (0.11 1.04 1.52) = 20.465% kept HG2 LYS+ 110 - HB2 SER 88 11.16 +/- 5.23 13.034% * 13.7256% (0.12 1.09 1.52) = 16.168% kept HG3 ARG+ 84 - HB2 SER 88 12.47 +/- 1.61 9.986% * 2.3351% (0.29 0.08 0.02) = 2.108% kept HG LEU 23 - HB2 SER 88 13.93 +/- 4.55 10.840% * 1.2052% (0.60 0.02 0.21) = 1.181% kept HB2 LEU 67 - HB2 SER 88 15.04 +/- 3.31 9.977% * 1.1027% (0.54 0.02 0.02) = 0.994% kept HB3 MET 97 - HB2 SER 88 13.86 +/- 3.51 7.200% * 0.9334% (0.46 0.02 0.02) = 0.607% kept HB3 ARG+ 22 - HB2 SER 88 14.50 +/- 4.59 6.160% * 1.0478% (0.52 0.02 0.02) = 0.583% kept HG3 LYS+ 78 - HB2 SER 88 19.02 +/- 2.82 2.480% * 0.6469% (0.32 0.02 0.02) = 0.145% kept HB2 HIS+ 8 - HB2 SER 88 21.94 +/- 3.75 1.747% * 0.5932% (0.29 0.02 0.02) = 0.094% Distance limit 5.50 A violated in 9 structures by 1.42 A, kept. Peak 409 (0.92, 4.16, 62.64 ppm): 15 chemical-shift based assignments, quality = 0.263, support = 4.3, residual support = 25.5: QG2 VAL 87 - HB2 SER 88 3.78 +/- 0.82 29.794% * 48.0975% (0.26 5.41 35.28) = 66.754% kept QG2 VAL 105 - HB2 SER 88 5.95 +/- 2.89 24.668% * 17.5243% (0.18 2.87 7.81) = 20.137% kept QD1 LEU 17 - HB2 SER 88 8.86 +/- 4.97 10.682% * 11.8821% (0.43 0.78 0.02) = 5.913% kept QG1 VAL 105 - HB2 SER 88 7.38 +/- 2.46 7.113% * 15.3077% (0.41 1.06 7.81) = 5.072% kept QG2 VAL 99 - HB2 SER 88 13.34 +/- 3.30 9.184% * 4.0978% (0.56 0.21 0.02) = 1.753% kept HG LEU 74 - HB2 SER 88 10.35 +/- 2.24 3.439% * 1.5666% (0.36 0.13 0.02) = 0.251% kept HG13 ILE 68 - HB2 SER 88 11.99 +/- 3.59 3.320% * 0.1929% (0.28 0.02 0.02) = 0.030% QG2 VAL 73 - HB2 SER 88 10.23 +/- 1.52 1.422% * 0.3885% (0.56 0.02 0.02) = 0.026% HG12 ILE 68 - HB2 SER 88 12.22 +/- 3.53 3.081% * 0.1223% (0.18 0.02 0.02) = 0.018% QG1 VAL 47 - HB2 SER 88 12.86 +/- 3.89 2.593% * 0.1352% (0.19 0.02 0.02) = 0.016% QG2 ILE 29 - HB2 SER 88 11.64 +/- 3.41 2.088% * 0.1223% (0.18 0.02 0.02) = 0.012% QD1 LEU 67 - HB2 SER 88 13.10 +/- 3.01 0.920% * 0.1629% (0.23 0.02 0.02) = 0.007% HG12 ILE 29 - HB2 SER 88 14.45 +/- 3.59 0.669% * 0.1629% (0.23 0.02 0.02) = 0.005% QG2 VAL 62 - HB2 SER 88 15.23 +/- 3.26 0.595% * 0.1487% (0.21 0.02 0.02) = 0.004% HG3 LYS+ 63 - HB2 SER 88 21.14 +/- 4.45 0.432% * 0.0882% (0.13 0.02 0.02) = 0.002% Distance limit 4.41 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): 22 chemical-shift based assignments, quality = 0.0271, support = 3.68, residual support = 11.2: QG2 ILE 101 - HA VAL 73 5.99 +/- 1.73 19.095% * 42.0857% (0.03 3.83 6.71) = 55.282% kept HG LEU 74 - HA VAL 73 5.29 +/- 0.89 24.240% * 19.2099% (0.01 4.72 23.45) = 32.032% kept QD1 ILE 68 - HA VAL 73 7.36 +/- 1.79 14.837% * 6.6172% (0.06 0.27 0.02) = 6.754% kept QD1 LEU 9 - HA VAL 73 15.24 +/- 5.20 2.426% * 19.3038% (0.06 0.88 0.02) = 3.222% kept HG3 LYS+ 66 - HA VAL 73 13.90 +/- 4.27 4.238% * 4.6965% (0.05 0.25 0.02) = 1.369% kept QG2 VAL 40 - HA LYS+ 110 19.31 +/- 5.01 8.177% * 0.9089% (0.12 0.02 0.02) = 0.511% kept HG LEU 67 - HA VAL 73 13.25 +/- 3.25 4.533% * 0.6660% (0.01 0.16 0.02) = 0.208% kept QD1 ILE 68 - HA LYS+ 110 14.30 +/- 2.98 1.532% * 0.9335% (0.12 0.02 0.02) = 0.098% QG2 ILE 101 - HA LYS+ 110 13.69 +/- 3.11 3.335% * 0.4222% (0.06 0.02 0.02) = 0.097% QD2 LEU 9 - HA VAL 73 15.95 +/- 5.45 2.615% * 0.4861% (0.06 0.02 0.02) = 0.087% QG2 VAL 40 - HA VAL 73 13.20 +/- 2.49 2.640% * 0.4733% (0.06 0.02 0.02) = 0.086% QD1 LEU 9 - HA LYS+ 110 20.87 +/- 4.93 0.873% * 0.8446% (0.11 0.02 0.02) = 0.051% QD2 LEU 9 - HA LYS+ 110 21.60 +/- 5.25 0.775% * 0.9335% (0.12 0.02 0.02) = 0.050% QG2 ILE 48 - HA VAL 73 12.72 +/- 2.29 1.929% * 0.2777% (0.04 0.02 0.02) = 0.037% HG3 LYS+ 66 - HA LYS+ 110 21.00 +/- 3.77 0.488% * 0.7198% (0.10 0.02 0.02) = 0.024% QG2 ILE 48 - HA LYS+ 110 18.10 +/- 4.00 0.595% * 0.5332% (0.07 0.02 0.02) = 0.022% HB2 LEU 9 - HA VAL 73 18.24 +/- 6.63 2.727% * 0.0971% (0.01 0.02 0.02) = 0.018% HG LEU 74 - HA LYS+ 110 15.23 +/- 2.91 1.666% * 0.1562% (0.02 0.02 0.02) = 0.018% HG2 PRO 59 - HA LYS+ 110 23.49 +/- 6.67 0.873% * 0.1864% (0.02 0.02 0.02) = 0.011% HB2 LEU 9 - HA LYS+ 110 24.88 +/- 6.26 0.653% * 0.1864% (0.02 0.02 0.02) = 0.008% HG2 PRO 59 - HA VAL 73 18.33 +/- 4.66 1.226% * 0.0971% (0.01 0.02 0.02) = 0.008% HG LEU 67 - HA LYS+ 110 20.60 +/- 3.80 0.525% * 0.1649% (0.02 0.02 0.02) = 0.006% Distance limit 5.13 A violated in 0 structures by 0.11 A, kept. Peak 427 (0.55, 4.19, 62.60 ppm): 4 chemical-shift based assignments, quality = 0.0469, support = 2.51, residual support = 6.68: T QD1 ILE 101 - HA VAL 73 5.71 +/- 1.48 53.330% * 89.6459% (0.05 10.00 2.56 6.71) = 95.216% kept HG13 ILE 101 - HA VAL 73 7.51 +/- 1.79 26.628% * 7.9819% (0.04 1.00 1.87 6.71) = 4.233% kept T QD1 ILE 101 - HA LYS+ 110 13.68 +/- 2.88 12.010% * 2.1664% (0.11 10.00 0.02 0.02) = 0.518% kept HG13 ILE 101 - HA LYS+ 110 16.59 +/- 3.84 8.033% * 0.2058% (0.11 1.00 0.02 0.02) = 0.033% Distance limit 5.50 A violated in 3 structures by 0.48 A, kept. Peak 439 (8.23, 0.92, 20.86 ppm): 24 chemical-shift based assignments, quality = 0.205, support = 3.21, residual support = 20.0: HN VAL 105 - QG2 VAL 105 1.92 +/- 0.37 59.389% * 36.7282% (0.22 3.02 20.74) = 83.511% kept HN THR 106 - QG2 VAL 105 4.17 +/- 0.41 10.431% * 33.5936% (0.12 4.91 19.95) = 13.416% kept HN ASP- 115 - QG2 VAL 87 7.04 +/- 3.47 5.628% * 10.8058% (0.15 1.27 0.02) = 2.328% kept HN VAL 105 - QG2 VAL 87 8.13 +/- 1.18 1.018% * 11.5101% (0.33 0.62 0.02) = 0.448% kept HN VAL 94 - QG2 VAL 105 7.47 +/- 2.59 6.677% * 0.2597% (0.23 0.02 0.84) = 0.066% HN MET 118 - QG2 VAL 87 8.16 +/- 3.52 2.289% * 0.5643% (0.51 0.02 0.02) = 0.049% HN VAL 94 - QG2 VAL 87 10.95 +/- 2.94 2.357% * 0.3955% (0.36 0.02 0.02) = 0.036% HN GLY 58 - QG2 VAL 105 14.15 +/- 4.62 1.769% * 0.3875% (0.35 0.02 0.02) = 0.026% HN MET 118 - QG2 VAL 105 11.70 +/- 3.16 1.286% * 0.3706% (0.33 0.02 0.02) = 0.018% HN GLY 58 - QG2 VAL 87 15.97 +/- 5.21 0.764% * 0.5899% (0.53 0.02 0.02) = 0.017% HN ASP- 115 - QG2 VAL 105 9.80 +/- 3.63 3.132% * 0.1116% (0.10 0.02 0.02) = 0.013% HN SER 49 - QG2 VAL 105 14.14 +/- 3.33 0.846% * 0.4015% (0.36 0.02 0.02) = 0.013% HN LYS+ 81 - QG2 VAL 105 11.74 +/- 3.19 0.625% * 0.3601% (0.33 0.02 0.02) = 0.009% HN THR 106 - QG2 VAL 87 8.89 +/- 2.12 1.074% * 0.2085% (0.19 0.02 0.02) = 0.009% HN LEU 67 - QG2 VAL 87 14.75 +/- 2.69 0.330% * 0.5482% (0.50 0.02 0.02) = 0.007% HN LYS+ 81 - QG2 VAL 87 13.27 +/- 1.53 0.294% * 0.5482% (0.50 0.02 0.02) = 0.006% HN SER 49 - QG2 VAL 87 15.43 +/- 2.87 0.246% * 0.6113% (0.55 0.02 0.02) = 0.006% HN LEU 67 - QG2 VAL 105 12.24 +/- 2.17 0.330% * 0.3601% (0.33 0.02 0.02) = 0.005% HN GLU- 12 - QG2 VAL 87 17.90 +/- 5.38 0.240% * 0.4895% (0.44 0.02 0.02) = 0.004% HN GLU- 12 - QG2 VAL 105 15.84 +/- 4.76 0.330% * 0.3215% (0.29 0.02 0.02) = 0.004% HN ALA 11 - QG2 VAL 87 18.57 +/- 5.13 0.250% * 0.2741% (0.25 0.02 0.02) = 0.003% HN GLU- 45 - QG2 VAL 105 14.28 +/- 3.17 0.309% * 0.1507% (0.14 0.02 0.02) = 0.002% HN GLU- 45 - QG2 VAL 87 15.66 +/- 3.09 0.202% * 0.2294% (0.21 0.02 0.02) = 0.002% HN ALA 11 - QG2 VAL 105 16.56 +/- 4.55 0.185% * 0.1800% (0.16 0.02 0.02) = 0.001% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 440 (4.80, 0.91, 20.89 ppm): 14 chemical-shift based assignments, quality = 0.22, support = 5.65, residual support = 11.3: HA ASN 89 - QG2 VAL 105 5.24 +/- 1.03 13.209% * 37.5604% (0.15 7.50 18.83) = 46.524% kept HA ASN 89 - QG2 VAL 87 6.66 +/- 0.88 8.203% * 42.5172% (0.20 6.39 7.73) = 32.702% kept HA PRO 116 - QG2 VAL 87 6.05 +/- 3.65 16.670% * 5.3229% (0.49 0.32 0.02) = 8.320% kept HA GLU- 107 - QG2 VAL 105 6.41 +/- 1.10 10.512% * 6.1953% (0.35 0.53 0.02) = 6.107% kept HA ASP- 115 - QG2 VAL 87 7.64 +/- 3.77 10.486% * 3.6188% (0.37 0.29 0.02) = 3.558% kept HA PRO 116 - QG2 VAL 105 10.13 +/- 3.47 7.202% * 2.7320% (0.37 0.22 0.02) = 1.845% kept HA LYS+ 113 - QG2 VAL 87 8.82 +/- 3.64 9.371% * 0.4573% (0.68 0.02 0.02) = 0.402% kept HA LYS+ 113 - QG2 VAL 105 10.16 +/- 3.27 6.622% * 0.3443% (0.51 0.02 0.02) = 0.214% kept HA ASP- 115 - QG2 VAL 105 10.75 +/- 3.69 6.654% * 0.1848% (0.27 0.02 0.02) = 0.115% kept HA GLU- 107 - QG2 VAL 87 11.11 +/- 2.50 2.749% * 0.3100% (0.46 0.02 0.02) = 0.080% HA ASN 15 - QG2 VAL 105 12.02 +/- 3.01 2.163% * 0.2333% (0.35 0.02 0.02) = 0.047% HA ASN 15 - QG2 VAL 87 14.37 +/- 4.19 1.247% * 0.3100% (0.46 0.02 0.02) = 0.036% HA MET 97 - QG2 VAL 87 14.87 +/- 3.73 2.660% * 0.1219% (0.18 0.02 0.02) = 0.030% HA MET 97 - QG2 VAL 105 11.34 +/- 2.47 2.254% * 0.0918% (0.14 0.02 0.02) = 0.019% 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 = 0.564, support = 4.68, residual support = 23.3: T HB2 SER 88 - QG2 VAL 87 3.78 +/- 0.82 31.747% * 37.3092% (0.59 10.00 5.41 35.28) = 53.295% kept T HB2 SER 88 - QG2 VAL 105 5.95 +/- 2.89 24.576% * 31.8485% (0.51 10.00 2.87 7.81) = 35.218% kept HA ASN 89 - QG2 VAL 105 5.24 +/- 1.03 11.308% * 14.0707% (0.60 1.00 7.50 18.83) = 7.159% kept HA ASN 89 - QG2 VAL 87 6.66 +/- 0.88 5.784% * 14.0455% (0.70 1.00 6.39 7.73) = 3.655% kept HB THR 106 - QG2 VAL 105 5.97 +/- 0.55 6.913% * 2.0375% (0.32 1.00 2.03 19.95) = 0.634% kept HA2 GLY 71 - QG2 VAL 105 9.37 +/- 3.34 4.594% * 0.0374% (0.59 1.00 0.02 0.02) = 0.008% HA2 GLY 71 - QG2 VAL 87 12.94 +/- 4.33 3.851% * 0.0438% (0.69 1.00 0.02 0.02) = 0.008% T HA LYS+ 44 - QG2 VAL 105 14.06 +/- 3.12 0.761% * 0.1947% (0.31 10.00 0.02 0.02) = 0.007% T HA LYS+ 44 - QG2 VAL 87 15.42 +/- 3.12 0.587% * 0.2281% (0.36 10.00 0.02 0.02) = 0.006% HB THR 106 - QG2 VAL 87 9.41 +/- 2.68 3.140% * 0.0235% (0.37 1.00 0.02 0.02) = 0.003% HA ARG+ 53 - QG2 VAL 87 18.32 +/- 5.94 1.634% * 0.0289% (0.46 1.00 0.02 0.02) = 0.002% HD2 PRO 59 - QG2 VAL 105 14.69 +/- 4.30 1.136% * 0.0378% (0.60 1.00 0.02 0.02) = 0.002% HD2 PRO 59 - QG2 VAL 87 16.37 +/- 4.36 0.690% * 0.0443% (0.70 1.00 0.02 0.02) = 0.001% HA THR 46 - QG2 VAL 105 15.08 +/- 4.02 2.040% * 0.0118% (0.19 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - QG2 VAL 105 17.37 +/- 4.98 0.691% * 0.0247% (0.39 1.00 0.02 0.02) = 0.001% HA THR 46 - QG2 VAL 87 16.25 +/- 3.59 0.549% * 0.0138% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 445 (4.02, 0.83, 20.87 ppm): 7 chemical-shift based assignments, quality = 0.629, support = 0.02, residual support = 0.02: HA ASN 89 - QG2 VAL 13 11.87 +/- 3.16 20.954% * 21.6815% (0.76 0.02 0.02) = 31.264% kept HB THR 38 - QG2 VAL 13 13.45 +/- 3.64 15.654% * 21.7019% (0.76 0.02 0.02) = 23.377% kept HA LYS+ 44 - QG2 VAL 13 15.04 +/- 2.78 9.594% * 20.9132% (0.73 0.02 0.02) = 13.808% kept HB3 SER 77 - QG2 VAL 13 16.40 +/- 3.46 11.489% * 16.2297% (0.57 0.02 0.02) = 12.832% kept HB3 HIS+ 5 - QG2 VAL 13 13.66 +/- 3.99 18.029% * 6.0474% (0.21 0.02 0.02) = 7.503% kept HB3 SER 85 - QG2 VAL 13 14.19 +/- 4.06 15.603% * 6.7131% (0.23 0.02 0.02) = 7.208% kept HB THR 39 - QG2 VAL 13 15.12 +/- 3.49 8.677% * 6.7131% (0.23 0.02 0.02) = 4.008% kept Distance limit 5.50 A violated in 16 structures by 2.98 A, eliminated. Peak unassigned. Peak 518 (8.47, 4.31, 61.93 ppm): 18 chemical-shift based assignments, quality = 0.301, support = 2.16, residual support = 6.21: O HN GLU- 107 - HA THR 106 2.26 +/- 0.11 63.449% * 95.6729% (0.30 10.0 2.16 6.24) = 99.350% kept HN LEU 74 - HA VAL 94 7.06 +/- 2.70 12.834% * 2.9535% (0.16 1.0 1.19 2.48) = 0.620% kept HN GLU- 107 - HA VAL 94 10.26 +/- 3.57 3.773% * 0.0872% (0.28 1.0 0.02 0.02) = 0.005% HN GLY 92 - HA VAL 94 6.37 +/- 0.51 3.097% * 0.0849% (0.27 1.0 0.02 0.02) = 0.004% HN LYS+ 113 - HA VAL 94 14.48 +/- 4.79 2.918% * 0.0812% (0.26 1.0 0.02 0.02) = 0.004% HN GLU- 18 - HA THR 106 12.67 +/- 5.58 3.098% * 0.0546% (0.17 1.0 0.02 0.02) = 0.003% HN GLY 92 - HA THR 106 9.28 +/- 2.09 1.566% * 0.0932% (0.29 1.0 0.02 0.02) = 0.002% HN GLU- 18 - HA VAL 94 9.74 +/- 3.83 2.797% * 0.0498% (0.16 1.0 0.02 1.66) = 0.002% HN GLU- 18 - HA ILE 29 10.56 +/- 2.21 1.359% * 0.0916% (0.29 1.0 0.02 0.02) = 0.002% HN LEU 74 - HA THR 106 10.18 +/- 2.94 2.235% * 0.0546% (0.17 1.0 0.02 0.91) = 0.002% HN LYS+ 113 - HA ILE 29 17.51 +/- 4.90 0.420% * 0.1493% (0.47 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA THR 106 12.81 +/- 2.36 0.668% * 0.0891% (0.28 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA ILE 29 12.77 +/- 2.45 0.562% * 0.0916% (0.29 1.0 0.02 0.02) = 0.001% HN GLY 92 - HA ILE 29 15.16 +/- 2.25 0.267% * 0.1561% (0.49 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HA ILE 29 18.42 +/- 2.65 0.148% * 0.1603% (0.51 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA ILE 29 15.38 +/- 3.64 0.350% * 0.0607% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 94 19.40 +/- 5.24 0.249% * 0.0330% (0.10 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA THR 106 22.67 +/- 6.03 0.210% * 0.0362% (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 519 (8.25, 4.31, 61.89 ppm): 33 chemical-shift based assignments, quality = 0.233, support = 3.78, residual support = 25.0: O HN THR 106 - HA THR 106 2.87 +/- 0.06 40.087% * 97.4927% (0.23 10.0 3.78 25.08) = 99.880% kept HN THR 106 - HA VAL 94 8.82 +/- 2.83 9.072% * 0.0957% (0.23 1.0 0.02 0.02) = 0.022% HN ASP- 115 - HA ILE 29 15.59 +/- 5.96 4.991% * 0.1545% (0.37 1.0 0.02 0.02) = 0.020% HN SER 49 - HA ILE 29 8.00 +/- 2.38 7.809% * 0.0658% (0.16 1.0 0.02 0.02) = 0.013% HN GLN 16 - HA THR 106 15.36 +/- 5.38 5.806% * 0.0714% (0.17 1.0 0.02 0.02) = 0.011% HN GLN 16 - HA ILE 29 11.04 +/- 4.60 2.831% * 0.1163% (0.28 1.0 0.02 0.10) = 0.008% HN GLY 58 - HA ILE 29 9.13 +/- 3.12 3.320% * 0.0906% (0.22 1.0 0.02 5.51) = 0.008% HN MET 118 - HA THR 106 15.34 +/- 4.22 2.125% * 0.0636% (0.15 1.0 0.02 0.02) = 0.003% HN LEU 67 - HA ILE 29 10.10 +/- 1.78 1.197% * 0.1100% (0.26 1.0 0.02 0.02) = 0.003% HN ASN 89 - HA VAL 94 8.81 +/- 2.47 5.157% * 0.0241% (0.06 1.0 0.02 14.26) = 0.003% HN ASN 89 - HA THR 106 8.88 +/- 2.27 5.032% * 0.0245% (0.06 1.0 0.02 5.73) = 0.003% HN ASP- 115 - HA THR 106 13.19 +/- 3.56 1.216% * 0.0949% (0.23 1.0 0.02 0.02) = 0.003% HN ASP- 115 - HA VAL 94 13.84 +/- 3.86 0.978% * 0.0932% (0.22 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HA THR 106 13.01 +/- 4.63 1.180% * 0.0676% (0.16 1.0 0.02 0.02) = 0.002% HN GLN 16 - HA VAL 94 12.72 +/- 3.81 1.132% * 0.0701% (0.17 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HA VAL 94 18.62 +/- 5.16 1.004% * 0.0773% (0.19 1.0 0.02 0.02) = 0.002% HN HIS+ 7 - HA ILE 29 16.60 +/- 5.06 0.678% * 0.0971% (0.23 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HA THR 106 20.98 +/- 6.57 0.767% * 0.0788% (0.19 1.0 0.02 0.02) = 0.002% HN MET 118 - HA ILE 29 16.89 +/- 4.83 0.570% * 0.1036% (0.25 1.0 0.02 0.02) = 0.002% HN LEU 67 - HA VAL 94 13.12 +/- 3.04 0.718% * 0.0663% (0.16 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA ILE 29 15.67 +/- 3.25 0.370% * 0.1282% (0.31 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA VAL 94 14.39 +/- 3.03 0.687% * 0.0663% (0.16 1.0 0.02 0.02) = 0.001% HN THR 106 - HA ILE 29 16.03 +/- 2.64 0.281% * 0.1587% (0.38 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA ILE 29 12.58 +/- 2.91 0.645% * 0.0399% (0.10 1.0 0.02 0.02) = 0.001% HN MET 118 - HA VAL 94 15.30 +/- 2.81 0.409% * 0.0625% (0.15 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA THR 106 20.31 +/- 4.89 0.390% * 0.0557% (0.13 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA ILE 29 21.11 +/- 4.16 0.158% * 0.1100% (0.26 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA THR 106 17.16 +/- 2.95 0.250% * 0.0676% (0.16 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - HA VAL 94 21.27 +/- 5.68 0.281% * 0.0586% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA VAL 94 18.50 +/- 3.48 0.220% * 0.0547% (0.13 1.0 0.02 0.02) = 0.000% HN SER 49 - HA THR 106 20.33 +/- 3.23 0.264% * 0.0404% (0.10 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - HA THR 106 24.16 +/- 5.88 0.158% * 0.0597% (0.14 1.0 0.02 0.02) = 0.000% HN SER 49 - HA VAL 94 18.10 +/- 2.57 0.217% * 0.0397% (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): 5 chemical-shift based assignments, quality = 0.213, support = 1.04, residual support = 2.51: HN ASN 15 - QG2 VAL 13 3.33 +/- 0.64 74.759% * 68.1469% (0.21 1.09 2.66) = 94.054% kept HN HIS+ 5 - QG2 VAL 13 13.03 +/- 3.92 10.881% * 27.7203% (0.34 0.27 0.02) = 5.568% kept HN CYS 121 - QG2 VAL 13 17.03 +/- 6.09 7.904% * 1.7810% (0.29 0.02 0.02) = 0.260% kept HN LYS+ 110 - QG2 VAL 13 16.46 +/- 4.52 2.216% * 1.7810% (0.29 0.02 0.02) = 0.073% HN VAL 122 - QG2 VAL 13 17.60 +/- 6.19 4.241% * 0.5709% (0.09 0.02 0.02) = 0.045% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 521 (7.81, 0.91, 20.50 ppm): 5 chemical-shift based assignments, quality = 0.121, support = 0.02, residual support = 0.02: HN ALA 93 - QG2 VAL 125 16.52 +/- 6.16 31.185% * 30.6866% (0.15 0.02 0.02) = 45.972% kept HN VAL 87 - QG2 VAL 125 17.61 +/- 3.93 23.194% * 16.4710% (0.08 0.02 0.02) = 18.353% kept HN LYS+ 55 - QG2 VAL 125 23.69 +/- 6.13 12.195% * 28.8995% (0.14 0.02 0.02) = 16.930% kept HN THR 46 - QG2 VAL 125 20.83 +/- 6.22 15.189% * 15.2385% (0.08 0.02 0.02) = 11.119% kept HN LYS+ 63 - QG2 VAL 125 22.33 +/- 7.46 18.237% * 8.7044% (0.04 0.02 0.02) = 7.626% kept Distance limit 5.50 A violated in 19 structures by 7.07 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): 39 chemical-shift based assignments, quality = 0.19, support = 2.56, residual support = 12.9: HA ASN 89 - HA VAL 94 7.26 +/- 1.76 10.002% * 35.4155% (0.21 1.00 2.96 14.26) = 46.920% kept HA VAL 73 - HA VAL 94 5.88 +/- 3.14 17.858% * 9.2448% (0.05 1.00 3.07 21.98) = 21.868% kept HA ASN 89 - HA THR 106 8.20 +/- 1.05 4.576% * 35.3501% (0.31 1.00 2.03 5.73) = 21.428% kept HA VAL 73 - HA THR 106 9.63 +/- 3.43 8.147% * 4.9166% (0.08 1.00 1.12 3.45) = 5.305% kept HA GLU- 109 - HA THR 106 7.58 +/- 1.02 5.405% * 1.9020% (0.25 1.00 0.14 0.02) = 1.362% kept HA ASN 89 - HA ILE 29 12.02 +/- 2.61 1.939% * 3.6891% (0.44 1.00 0.15 0.02) = 0.948% kept HA LYS+ 110 - HA VAL 94 13.61 +/- 4.83 2.692% * 1.2488% (0.07 1.00 0.32 0.02) = 0.445% kept T HA GLU- 12 - HA THR 106 20.60 +/- 6.90 1.835% * 1.3751% (0.12 10.00 0.02 0.02) = 0.334% kept HA ASP- 82 - HA THR 106 11.87 +/- 4.89 6.070% * 0.3536% (0.31 1.00 0.02 0.02) = 0.284% kept HA MET 126 - HA VAL 94 18.14 +/- 8.53 5.124% * 0.2015% (0.18 1.00 0.02 0.02) = 0.137% kept HB3 HIS+ 14 - HA ILE 29 14.69 +/- 5.65 2.585% * 0.3607% (0.32 1.00 0.02 0.02) = 0.123% kept HA GLU- 109 - HA VAL 94 12.47 +/- 3.88 3.399% * 0.1924% (0.17 1.00 0.02 0.02) = 0.087% HB3 SER 49 - HA ILE 29 9.44 +/- 2.72 3.446% * 0.1791% (0.16 1.00 0.02 0.02) = 0.082% HA GLU- 64 - HA ILE 29 14.47 +/- 2.96 0.937% * 0.5146% (0.45 1.00 0.02 0.02) = 0.064% HB3 HIS+ 14 - HA THR 106 18.22 +/- 5.54 1.800% * 0.2517% (0.22 1.00 0.02 0.02) = 0.060% HA LYS+ 110 - HA THR 106 9.73 +/- 1.73 3.881% * 0.1131% (0.10 1.00 0.02 0.02) = 0.058% HA ASP- 82 - HA VAL 94 13.90 +/- 3.35 1.665% * 0.2429% (0.21 1.00 0.02 0.02) = 0.054% HA LYS+ 44 - HA ILE 29 10.20 +/- 2.19 2.932% * 0.1346% (0.12 1.00 0.02 0.02) = 0.052% HA ALA 42 - HA ILE 29 12.70 +/- 2.63 2.672% * 0.1460% (0.13 1.00 0.02 0.02) = 0.052% HA MET 126 - HA ILE 29 23.41 +/- 7.90 0.771% * 0.4204% (0.37 1.00 0.02 0.02) = 0.043% HA ALA 11 - HA VAL 94 19.34 +/- 5.54 2.202% * 0.1425% (0.13 1.00 0.02 0.02) = 0.042% HA GLU- 109 - HA ILE 29 18.47 +/- 4.02 0.713% * 0.4013% (0.35 1.00 0.02 0.02) = 0.038% HA ASP- 82 - HA ILE 29 19.91 +/- 4.11 0.468% * 0.5067% (0.45 1.00 0.02 0.02) = 0.031% HA VAL 73 - HA ILE 29 13.62 +/- 2.45 1.345% * 0.1256% (0.11 1.00 0.02 0.02) = 0.022% HA ALA 11 - HA ILE 29 16.13 +/- 3.32 0.562% * 0.2973% (0.26 1.00 0.02 0.02) = 0.022% HA ALA 11 - HA THR 106 22.14 +/- 6.39 0.682% * 0.2074% (0.18 1.00 0.02 0.02) = 0.019% HA GLU- 12 - HA ILE 29 15.81 +/- 3.17 0.687% * 0.1971% (0.17 1.00 0.02 0.02) = 0.018% HA GLU- 12 - HA VAL 94 18.52 +/- 5.12 1.343% * 0.0945% (0.08 1.00 0.02 0.02) = 0.017% HB3 HIS+ 14 - HA VAL 94 16.36 +/- 3.65 0.675% * 0.1729% (0.15 1.00 0.02 0.02) = 0.015% HA MET 126 - HA THR 106 21.05 +/- 6.11 0.387% * 0.2934% (0.26 1.00 0.02 0.02) = 0.015% HA LYS+ 110 - HA ILE 29 18.97 +/- 4.46 0.510% * 0.1621% (0.14 1.00 0.02 0.02) = 0.011% HA GLU- 64 - HA VAL 94 20.00 +/- 3.19 0.308% * 0.2467% (0.22 1.00 0.02 0.02) = 0.010% HA GLU- 64 - HA THR 106 22.47 +/- 4.38 0.211% * 0.3591% (0.32 1.00 0.02 0.02) = 0.010% HA LYS+ 44 - HA VAL 94 15.61 +/- 3.43 0.675% * 0.0645% (0.06 1.00 0.02 0.02) = 0.006% HA ALA 42 - HA VAL 94 17.81 +/- 3.41 0.477% * 0.0700% (0.06 1.00 0.02 0.02) = 0.004% HB3 SER 49 - HA THR 106 21.64 +/- 4.28 0.233% * 0.1250% (0.11 1.00 0.02 0.02) = 0.004% HA LYS+ 44 - HA THR 106 19.77 +/- 2.81 0.263% * 0.0939% (0.08 1.00 0.02 0.02) = 0.003% HB3 SER 49 - HA VAL 94 19.97 +/- 3.27 0.286% * 0.0859% (0.08 1.00 0.02 0.02) = 0.003% HA ALA 42 - HA THR 106 21.50 +/- 2.97 0.240% * 0.1019% (0.09 1.00 0.02 0.02) = 0.003% Distance limit 4.70 A violated in 0 structures by 0.08 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 2.60 +/- 0.40 89.808% * 95.6695% (0.03 10.0 1.00 1.27 2.37) = 99.954% kept T HA LYS+ 44 - QG2 VAL 125 19.20 +/- 6.55 1.230% * 1.6978% (0.04 1.0 10.00 0.02 0.02) = 0.024% T HA ILE 48 - QG2 VAL 125 20.36 +/- 6.02 0.601% * 1.1785% (0.02 1.0 10.00 0.02 0.02) = 0.008% HD2 PRO 116 - QG2 VAL 125 16.96 +/- 5.44 2.750% * 0.1297% (0.03 1.0 1.00 0.02 0.02) = 0.004% HA VAL 87 - QG2 VAL 125 17.81 +/- 4.42 0.536% * 0.2659% (0.06 1.0 1.00 0.02 0.02) = 0.002% HA ASN 89 - QG2 VAL 125 17.14 +/- 4.27 0.531% * 0.2420% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 85 - QG2 VAL 125 16.84 +/- 3.91 0.575% * 0.2226% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 88 - QG2 VAL 125 18.06 +/- 3.94 0.474% * 0.2641% (0.05 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 86 - QG2 VAL 125 16.77 +/- 3.40 0.588% * 0.1830% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QG2 VAL 125 15.03 +/- 5.71 2.328% * 0.0373% (0.01 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 86 - QG2 VAL 125 16.88 +/- 3.40 0.580% * 0.1095% (0.02 1.0 1.00 0.02 0.02) = 0.001% 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 = 0.0808, support = 3.89, residual support = 25.7: O T HB VAL 87 - QG2 VAL 87 2.14 +/- 0.01 41.396% * 87.1643% (0.09 10.0 10.00 4.26 28.68) = 88.474% kept O HB VAL 125 - QG2 VAL 125 2.12 +/- 0.02 42.422% * 11.0584% (0.02 10.0 1.00 1.00 2.37) = 11.503% kept HB2 LYS+ 110 - QG2 VAL 87 9.39 +/- 4.83 4.564% * 0.0358% (0.04 1.0 1.00 0.02 0.02) = 0.004% T HB VAL 47 - QG2 VAL 87 14.55 +/- 3.73 0.364% * 0.4436% (0.04 1.0 10.00 0.02 0.02) = 0.004% HG3 GLU- 56 - QG2 VAL 87 17.07 +/- 6.53 1.103% * 0.1424% (0.14 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 43 - QG2 VAL 87 14.28 +/- 3.95 0.603% * 0.1409% (0.14 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 110 - QG2 VAL 87 10.78 +/- 4.98 2.290% * 0.0284% (0.03 1.0 1.00 0.02 0.02) = 0.002% T HB VAL 47 - QG2 VAL 125 20.18 +/- 6.08 0.217% * 0.2001% (0.02 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 75 - QG2 VAL 87 13.00 +/- 1.85 0.275% * 0.1368% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - QG2 VAL 87 10.45 +/- 3.21 1.301% * 0.0252% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QG2 VAL 87 12.19 +/- 3.50 0.704% * 0.0444% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB VAL 65 - QG2 VAL 125 20.78 +/- 7.42 0.602% * 0.0419% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 43 - QG2 VAL 87 14.02 +/- 3.52 0.502% * 0.0444% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - QG2 VAL 125 14.75 +/- 4.96 0.343% * 0.0617% (0.06 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 110 - QG2 VAL 125 19.59 +/- 6.61 1.279% * 0.0128% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 87 17.43 +/- 3.60 0.161% * 0.0930% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 87 15.34 +/- 4.49 0.379% * 0.0290% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 125 19.06 +/- 6.43 0.149% * 0.0636% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - QG2 VAL 87 18.44 +/- 4.01 0.107% * 0.0490% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 VAL 125 19.18 +/- 5.88 0.307% * 0.0162% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - QG2 VAL 125 18.43 +/- 4.46 0.105% * 0.0393% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 125 17.46 +/- 5.70 0.352% * 0.0114% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 125 19.08 +/- 4.66 0.190% * 0.0200% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - QG2 VAL 125 18.77 +/- 6.05 0.161% * 0.0200% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - QG2 VAL 125 24.21 +/- 6.28 0.047% * 0.0643% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 125 21.51 +/- 6.02 0.077% * 0.0131% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 529 (1.87, 4.27, 61.86 ppm): 20 chemical-shift based assignments, quality = 0.206, support = 0.9, residual support = 1.88: HB2 PRO 104 - HA THR 106 6.57 +/- 0.96 13.929% * 58.4680% (0.20 1.13 2.21) = 62.666% kept HB3 ARG+ 84 - HA THR 106 10.57 +/- 4.79 13.888% * 32.0558% (0.22 0.55 1.44) = 34.256% kept HB3 LYS+ 72 - HA THR 106 10.74 +/- 4.13 11.627% * 0.9674% (0.19 0.02 0.02) = 0.866% kept HG3 LYS+ 120 - HA THR 106 15.87 +/- 5.61 7.528% * 1.0956% (0.21 0.02 0.02) = 0.635% kept HB3 GLN 16 - HA THR 106 15.46 +/- 5.17 9.035% * 0.5441% (0.11 0.02 0.02) = 0.378% kept HG2 GLU- 18 - HA THR 106 12.53 +/- 5.98 8.757% * 0.3977% (0.08 0.02 0.02) = 0.268% kept HB3 LYS+ 72 - HA SER 49 16.64 +/- 3.58 3.463% * 0.6775% (0.13 0.02 0.02) = 0.181% kept HB2 LYS+ 66 - HA SER 49 10.75 +/- 2.98 7.897% * 0.2785% (0.05 0.02 0.02) = 0.169% kept HB3 PRO 59 - HA SER 49 9.11 +/- 3.44 11.026% * 0.1724% (0.03 0.02 0.02) = 0.146% kept HB2 PRO 104 - HA SER 49 17.78 +/- 3.22 1.388% * 0.7226% (0.14 0.02 0.02) = 0.077% HB2 GLU- 10 - HA THR 106 22.46 +/- 6.33 1.065% * 0.7764% (0.15 0.02 0.02) = 0.064% HB3 ARG+ 84 - HA SER 49 21.68 +/- 4.78 0.852% * 0.8111% (0.16 0.02 0.02) = 0.053% HG3 PRO 112 - HA THR 106 12.51 +/- 2.08 2.413% * 0.2461% (0.05 0.02 0.02) = 0.046% HB3 GLN 16 - HA SER 49 16.90 +/- 4.54 1.386% * 0.3810% (0.07 0.02 0.02) = 0.041% HB2 LYS+ 66 - HA THR 106 18.61 +/- 3.75 1.320% * 0.3977% (0.08 0.02 0.02) = 0.040% HB2 GLU- 10 - HA SER 49 20.10 +/- 4.58 0.870% * 0.5437% (0.11 0.02 0.02) = 0.036% HB3 PRO 59 - HA THR 106 21.35 +/- 4.89 1.454% * 0.2461% (0.05 0.02 0.02) = 0.028% HG3 LYS+ 120 - HA SER 49 24.00 +/- 4.98 0.350% * 0.7673% (0.15 0.02 0.02) = 0.021% HG2 GLU- 18 - HA SER 49 16.72 +/- 2.82 0.937% * 0.2785% (0.05 0.02 0.02) = 0.020% HG3 PRO 112 - HA SER 49 22.04 +/- 5.12 0.816% * 0.1724% (0.03 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 531 (1.18, 4.31, 62.00 ppm): 18 chemical-shift based assignments, quality = 0.331, support = 1.83, residual support = 22.7: O T QG2 THR 106 - HA THR 106 2.89 +/- 0.41 56.597% * 43.1582% (0.32 10.0 10.00 1.86 25.08) = 89.512% kept T HG LEU 74 - HA VAL 94 8.73 +/- 2.31 5.659% * 44.9455% (0.38 1.0 10.00 1.80 2.48) = 9.320% kept T HG LEU 74 - HA ILE 29 10.84 +/- 2.77 2.872% * 7.2943% (0.67 1.0 10.00 0.16 0.02) = 0.768% kept HG LEU 74 - HA THR 106 10.93 +/- 2.55 2.496% * 2.3692% (0.33 1.0 1.00 1.07 0.91) = 0.217% kept T QG2 THR 106 - HA VAL 94 9.03 +/- 2.23 3.626% * 0.4856% (0.36 1.0 10.00 0.02 0.02) = 0.065% HB2 LEU 74 - HA VAL 94 8.46 +/- 1.94 4.837% * 0.2972% (0.38 1.0 1.00 0.12 2.48) = 0.053% T QG2 THR 106 - HA ILE 29 15.41 +/- 2.30 0.526% * 0.8724% (0.65 1.0 10.00 0.02 0.02) = 0.017% HG3 PRO 59 - HA ILE 29 10.43 +/- 3.30 5.223% * 0.0597% (0.45 1.0 1.00 0.02 0.26) = 0.011% HB3 LYS+ 66 - HA ILE 29 10.52 +/- 2.95 2.592% * 0.0920% (0.69 1.0 1.00 0.02 0.02) = 0.009% HB2 LEU 74 - HA THR 106 10.42 +/- 3.11 5.207% * 0.0452% (0.34 1.0 1.00 0.02 0.91) = 0.009% HB ILE 68 - HA ILE 29 8.62 +/- 1.87 3.531% * 0.0634% (0.48 1.0 1.00 0.02 0.02) = 0.008% HB2 LEU 74 - HA ILE 29 12.12 +/- 3.10 1.588% * 0.0914% (0.69 1.0 1.00 0.02 0.02) = 0.005% HB ILE 68 - HA VAL 94 11.54 +/- 3.08 3.110% * 0.0353% (0.26 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 66 - HA VAL 94 14.86 +/- 3.64 0.899% * 0.0512% (0.38 1.0 1.00 0.02 0.02) = 0.002% HB ILE 68 - HA THR 106 15.70 +/- 2.36 0.538% * 0.0313% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA THR 106 18.53 +/- 3.38 0.280% * 0.0455% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - HA VAL 94 19.67 +/- 3.44 0.245% * 0.0332% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - HA THR 106 21.69 +/- 4.17 0.174% * 0.0295% (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 = 5.23, residual support = 81.7: O QG2 ILE 29 - HA ILE 29 2.51 +/- 0.43 29.446% * 45.3717% (0.40 10.0 5.41 82.53) = 58.782% kept O HG12 ILE 29 - HA ILE 29 3.12 +/- 0.65 19.130% * 47.5393% (0.42 10.0 5.06 82.53) = 40.013% kept QG1 VAL 105 - HA THR 106 4.20 +/- 0.59 7.027% * 3.0922% (0.25 1.0 2.21 19.95) = 0.956% kept HG LEU 74 - HA VAL 94 8.73 +/- 2.31 1.462% * 1.6220% (0.16 1.0 1.80 2.48) = 0.104% kept QG2 VAL 73 - HA THR 106 7.81 +/- 3.27 4.103% * 0.3785% (0.10 1.0 0.66 3.45) = 0.068% HG LEU 74 - HA THR 106 10.93 +/- 2.55 0.593% * 1.0949% (0.18 1.0 1.07 0.91) = 0.029% QG1 VAL 105 - HA VAL 94 7.93 +/- 3.23 8.569% * 0.0246% (0.22 1.0 0.02 0.84) = 0.009% QD1 LEU 17 - HA VAL 94 8.60 +/- 3.98 8.032% * 0.0239% (0.21 1.0 0.02 0.02) = 0.008% HG LEU 74 - HA ILE 29 10.84 +/- 2.77 0.650% * 0.2635% (0.29 1.0 0.16 0.02) = 0.008% HG12 ILE 68 - HA ILE 29 7.86 +/- 2.52 2.289% * 0.0454% (0.40 1.0 0.02 0.02) = 0.005% QD1 LEU 17 - HA ILE 29 9.59 +/- 2.79 2.047% * 0.0430% (0.38 1.0 0.02 0.12) = 0.004% QG2 VAL 73 - HA VAL 94 5.80 +/- 2.80 8.491% * 0.0100% (0.09 1.0 0.02 21.98) = 0.004% QG2 VAL 62 - HA ILE 29 9.68 +/- 2.46 1.495% * 0.0470% (0.42 1.0 0.02 0.02) = 0.003% QD1 LEU 17 - HA THR 106 10.72 +/- 5.10 1.969% * 0.0272% (0.24 1.0 0.02 0.02) = 0.002% QG1 VAL 105 - HA ILE 29 12.80 +/- 2.52 0.481% * 0.0443% (0.39 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 94 10.82 +/- 2.46 0.809% * 0.0252% (0.22 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HA ILE 29 9.59 +/- 2.64 0.939% * 0.0197% (0.18 1.0 0.02 0.02) = 0.001% HG3 LYS+ 63 - HA ILE 29 14.43 +/- 3.32 0.291% * 0.0416% (0.37 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HA VAL 94 11.02 +/- 2.25 0.638% * 0.0110% (0.10 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 94 12.78 +/- 1.46 0.236% * 0.0252% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 94 15.14 +/- 3.12 0.196% * 0.0261% (0.23 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA THR 106 14.67 +/- 2.56 0.176% * 0.0287% (0.26 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA THR 106 14.92 +/- 1.96 0.151% * 0.0287% (0.26 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA ILE 29 13.02 +/- 2.13 0.215% * 0.0180% (0.16 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 94 15.96 +/- 1.92 0.116% * 0.0264% (0.24 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 106 17.88 +/- 2.55 0.099% * 0.0298% (0.27 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA THR 106 18.39 +/- 2.39 0.074% * 0.0301% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA THR 106 14.05 +/- 1.99 0.175% * 0.0125% (0.11 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA THR 106 24.07 +/- 3.84 0.047% * 0.0263% (0.23 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 94 21.45 +/- 2.64 0.053% * 0.0231% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 538 (0.85, 0.84, 20.67 ppm): 1 diagonal assignment: QG2 VAL 13 - QG2 VAL 13 (0.32) kept Peak 539 (0.71, 0.80, 61.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (9.04, 4.31, 61.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (8.81, 4.26, 61.69 ppm): 12 chemical-shift based assignments, quality = 0.213, support = 3.94, residual support = 17.3: O HN LYS+ 60 - HA PRO 59 3.17 +/- 0.27 52.020% * 92.5784% (0.21 10.0 3.97 17.47) = 98.924% kept HN ASN 57 - HA PRO 59 6.70 +/- 1.00 7.073% * 7.0411% (0.30 1.0 1.08 0.02) = 1.023% kept HN LYS+ 32 - HA PRO 59 12.97 +/- 4.98 11.495% * 0.1209% (0.28 1.0 0.02 0.02) = 0.029% HN ASN 57 - HA SER 49 8.63 +/- 3.06 12.501% * 0.0516% (0.12 1.0 0.02 0.02) = 0.013% HN LYS+ 60 - HA SER 49 7.79 +/- 2.74 10.581% * 0.0367% (0.08 1.0 0.02 0.02) = 0.008% HN LYS+ 32 - HA SER 49 13.14 +/- 2.45 1.282% * 0.0479% (0.11 1.0 0.02 0.42) = 0.001% HN SER 69 - HA PRO 59 14.22 +/- 2.86 0.997% * 0.0267% (0.06 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA THR 106 15.70 +/- 4.11 0.923% * 0.0281% (0.06 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA THR 106 20.83 +/- 5.60 0.804% * 0.0303% (0.07 1.0 0.02 0.02) = 0.001% HN SER 69 - HA SER 49 13.61 +/- 2.28 1.073% * 0.0106% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA THR 106 21.32 +/- 4.02 0.445% * 0.0216% (0.05 1.0 0.02 0.02) = 0.000% HN SER 69 - HA THR 106 14.35 +/- 3.23 0.808% * 0.0062% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.23, 4.22, 61.70 ppm): 26 chemical-shift based assignments, quality = 0.436, support = 4.82, residual support = 21.3: O HN SER 49 - HA SER 49 2.59 +/- 0.26 60.669% * 88.6390% (0.44 10.0 4.87 21.63) = 98.496% kept HN GLY 58 - HA PRO 59 5.21 +/- 0.43 8.163% * 4.9599% (0.23 1.0 2.13 0.47) = 0.742% kept HN GLY 58 - HA SER 49 7.70 +/- 3.01 10.836% * 3.0994% (0.45 1.0 0.69 0.02) = 0.615% kept HN GLU- 45 - HA SER 49 8.15 +/- 1.41 3.043% * 2.4020% (0.12 1.0 1.91 2.87) = 0.134% kept HN SER 49 - HA PRO 59 8.46 +/- 2.70 5.549% * 0.0456% (0.23 1.0 0.02 0.02) = 0.005% HN LEU 67 - HA PRO 59 10.26 +/- 2.58 2.110% * 0.0449% (0.22 1.0 0.02 0.02) = 0.002% HN LEU 67 - HA SER 49 11.00 +/- 1.59 1.014% * 0.0873% (0.43 1.0 0.02 0.02) = 0.002% HN VAL 105 - HA SER 49 17.60 +/- 4.10 1.028% * 0.0440% (0.22 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA SER 49 20.84 +/- 4.19 0.315% * 0.0811% (0.40 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA SER 49 23.46 +/- 5.36 0.254% * 0.0873% (0.43 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA PRO 59 17.28 +/- 4.43 0.967% * 0.0227% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 59 21.01 +/- 5.22 0.381% * 0.0418% (0.21 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 59 11.61 +/- 2.15 1.216% * 0.0129% (0.06 1.0 0.02 0.02) = 0.000% HN MET 118 - HA PRO 59 21.14 +/- 5.57 0.323% * 0.0456% (0.23 1.0 0.02 0.02) = 0.000% HN MET 118 - HA SER 49 20.17 +/- 3.37 0.164% * 0.0886% (0.44 1.0 0.02 0.02) = 0.000% HN THR 106 - HA SER 49 19.84 +/- 3.82 0.324% * 0.0405% (0.20 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA SER 49 19.70 +/- 4.29 0.328% * 0.0339% (0.17 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA SER 49 19.09 +/- 3.24 0.223% * 0.0476% (0.23 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 59 23.10 +/- 5.51 0.218% * 0.0449% (0.22 1.0 0.02 0.02) = 0.000% HN GLN 16 - HA SER 49 17.44 +/- 5.08 0.690% * 0.0140% (0.07 1.0 0.02 0.02) = 0.000% HN THR 106 - HA PRO 59 19.51 +/- 4.68 0.437% * 0.0209% (0.10 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA SER 49 20.28 +/- 4.25 0.282% * 0.0308% (0.15 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 59 18.33 +/- 3.91 0.328% * 0.0245% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA PRO 59 20.54 +/- 5.65 0.370% * 0.0175% (0.09 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 59 20.44 +/- 5.43 0.385% * 0.0159% (0.08 1.0 0.02 0.02) = 0.000% HN GLN 16 - HA PRO 59 17.39 +/- 4.71 0.381% * 0.0072% (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 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 = 0.245, support = 2.65, residual support = 18.6: O HB2 SER 49 - HA SER 49 2.75 +/- 0.25 79.318% * 25.8081% (0.21 10.0 1.00 2.62 21.63) = 85.909% kept T HA LYS+ 44 - HA SER 49 8.76 +/- 1.92 4.899% * 62.3215% (0.50 1.0 10.00 2.98 0.52) = 12.814% kept T HA LYS+ 44 - HA PRO 59 11.47 +/- 2.45 2.607% * 11.5693% (0.24 1.0 10.00 0.79 0.02) = 1.266% kept HB2 SER 49 - HA PRO 59 9.11 +/- 3.65 8.853% * 0.0121% (0.10 1.0 1.00 0.02 0.02) = 0.005% HA ASN 89 - HA SER 49 16.64 +/- 3.11 0.647% * 0.0687% (0.55 1.0 1.00 0.02 0.02) = 0.002% HA ASN 89 - HA PRO 59 16.50 +/- 3.67 0.904% * 0.0323% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 85 - HA SER 49 19.14 +/- 4.60 0.401% * 0.0682% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 85 - HA PRO 59 19.18 +/- 5.11 0.711% * 0.0320% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB THR 38 - HA SER 49 17.00 +/- 2.11 0.428% * 0.0235% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HA SER 49 21.47 +/- 4.48 0.266% * 0.0363% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HA PRO 59 20.58 +/- 5.29 0.559% * 0.0170% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB THR 38 - HA PRO 59 18.28 +/- 2.99 0.407% * 0.0110% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.14 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): 54 chemical-shift based assignments, quality = 0.0645, support = 1.89, residual support = 3.91: T HB3 GLU- 45 - HA SER 49 7.74 +/- 2.21 6.256% * 38.1731% (0.07 10.00 1.65 2.87) = 41.971% kept T HB2 GLU- 45 - HA SER 49 7.64 +/- 2.12 6.191% * 28.9089% (0.04 10.00 1.90 2.87) = 31.455% kept HB3 GLU- 107 - HA THR 106 5.23 +/- 0.32 10.503% * 9.0669% (0.09 1.00 2.75 6.24) = 16.737% kept HB VAL 105 - HA THR 106 5.44 +/- 0.46 8.920% * 2.4188% (0.02 1.00 3.27 19.95) = 3.792% kept T HB2 GLU- 45 - HA PRO 59 11.53 +/- 3.06 1.283% * 13.2154% (0.14 10.00 0.27 0.02) = 2.980% kept HB VAL 62 - HA SER 49 8.97 +/- 2.53 5.871% * 0.8011% (0.06 1.00 0.37 0.35) = 0.827% kept HB2 LYS+ 44 - HA SER 49 10.08 +/- 2.21 2.598% * 1.3229% (0.05 1.00 0.73 0.52) = 0.604% kept T HB3 GLU- 45 - HA PRO 59 11.41 +/- 3.06 1.650% * 1.4951% (0.21 10.00 0.02 0.02) = 0.434% kept HB2 LYS+ 44 - HA PRO 59 12.59 +/- 3.06 4.812% * 0.5003% (0.17 1.00 0.09 0.02) = 0.423% kept T HB3 GLU- 75 - HA PRO 59 16.98 +/- 4.83 1.188% * 0.9226% (0.13 10.00 0.02 0.02) = 0.193% kept HB3 LYS+ 110 - HA THR 106 9.27 +/- 2.03 3.088% * 0.2488% (0.09 1.00 0.08 0.02) = 0.135% kept T HB3 GLU- 75 - HA SER 49 17.79 +/- 4.76 1.064% * 0.2854% (0.04 10.00 0.02 0.02) = 0.053% HG3 PRO 86 - HA THR 106 9.86 +/- 3.06 3.823% * 0.0576% (0.08 1.00 0.02 0.02) = 0.039% HG2 GLU- 64 - HA PRO 59 8.72 +/- 1.93 3.933% * 0.0552% (0.08 1.00 0.02 0.26) = 0.038% HB3 GLU- 75 - HA THR 106 11.70 +/- 3.69 4.894% * 0.0379% (0.05 1.00 0.02 0.02) = 0.033% HB VAL 62 - HA PRO 59 10.75 +/- 1.09 1.275% * 0.1405% (0.20 1.00 0.02 0.02) = 0.031% HB2 GLU- 18 - HA THR 106 12.68 +/- 5.59 2.481% * 0.0714% (0.03 1.00 0.08 0.02) = 0.031% HB3 PRO 31 - HA PRO 59 12.60 +/- 4.60 1.438% * 0.1176% (0.17 1.00 0.02 0.02) = 0.030% HB3 GLU- 10 - HA PRO 59 20.32 +/- 5.77 0.879% * 0.1113% (0.16 1.00 0.02 0.02) = 0.017% T HB2 HIS+ 14 - HA PRO 59 20.50 +/- 5.16 0.293% * 0.3205% (0.05 10.00 0.02 0.02) = 0.016% HG2 PRO 86 - HA THR 106 9.71 +/- 3.54 7.399% * 0.0103% (0.01 1.00 0.02 0.02) = 0.013% HB3 GLU- 107 - HA SER 49 23.90 +/- 5.06 1.223% * 0.0497% (0.07 1.00 0.02 0.02) = 0.011% HG3 PRO 86 - HA PRO 59 18.34 +/- 4.48 0.421% * 0.1405% (0.20 1.00 0.02 0.02) = 0.010% HG2 PRO 116 - HA THR 106 12.28 +/- 4.21 1.819% * 0.0323% (0.05 1.00 0.02 0.02) = 0.010% HB3 LYS+ 110 - HA PRO 59 21.94 +/- 6.70 0.363% * 0.1605% (0.23 1.00 0.02 0.02) = 0.010% HB3 PRO 31 - HA THR 106 14.44 +/- 3.53 1.084% * 0.0483% (0.07 1.00 0.02 0.02) = 0.009% T HB2 HIS+ 14 - HA SER 49 20.60 +/- 5.71 0.455% * 0.0992% (0.01 10.00 0.02 0.02) = 0.008% HB3 PRO 112 - HA THR 106 12.80 +/- 2.47 1.197% * 0.0350% (0.05 1.00 0.02 0.02) = 0.007% HG2 PRO 116 - HA PRO 59 20.17 +/- 5.28 0.509% * 0.0788% (0.11 1.00 0.02 0.02) = 0.007% HB3 PRO 31 - HA SER 49 12.95 +/- 2.41 1.102% * 0.0364% (0.05 1.00 0.02 0.02) = 0.007% HB2 PRO 112 - HA THR 106 13.04 +/- 2.05 0.934% * 0.0403% (0.06 1.00 0.02 0.02) = 0.007% HB VAL 105 - HA PRO 59 17.89 +/- 5.15 0.883% * 0.0361% (0.05 1.00 0.02 0.02) = 0.006% HB2 GLU- 18 - HA PRO 59 16.81 +/- 5.51 0.693% * 0.0450% (0.06 1.00 0.02 0.02) = 0.005% HB3 GLU- 107 - HA PRO 59 23.16 +/- 5.18 0.165% * 0.1605% (0.23 1.00 0.02 0.02) = 0.005% HG2 GLU- 64 - HA SER 49 10.86 +/- 2.38 1.537% * 0.0171% (0.02 1.00 0.02 0.02) = 0.005% HB2 PRO 112 - HA PRO 59 22.36 +/- 5.64 0.255% * 0.0982% (0.14 1.00 0.02 0.02) = 0.004% HB3 PRO 112 - HA PRO 59 22.38 +/- 5.93 0.270% * 0.0852% (0.12 1.00 0.02 0.02) = 0.004% HG3 PRO 86 - HA SER 49 18.02 +/- 3.43 0.511% * 0.0435% (0.06 1.00 0.02 0.02) = 0.004% HB3 GLU- 10 - HA SER 49 20.31 +/- 4.54 0.499% * 0.0344% (0.05 1.00 0.02 0.02) = 0.003% HB3 LYS+ 110 - HA SER 49 22.26 +/- 5.55 0.342% * 0.0497% (0.07 1.00 0.02 0.02) = 0.003% HB VAL 105 - HA SER 49 18.35 +/- 4.60 1.482% * 0.0112% (0.02 1.00 0.02 0.02) = 0.003% HB3 GLU- 45 - HA THR 106 20.51 +/- 3.84 0.245% * 0.0613% (0.09 1.00 0.02 0.02) = 0.003% HB3 GLU- 10 - HA THR 106 22.43 +/- 6.26 0.324% * 0.0456% (0.06 1.00 0.02 0.02) = 0.003% HB2 GLU- 45 - HA THR 106 20.70 +/- 4.22 0.277% * 0.0403% (0.06 1.00 0.02 0.02) = 0.002% HB2 HIS+ 14 - HA THR 106 18.25 +/- 5.66 0.837% * 0.0131% (0.02 1.00 0.02 0.02) = 0.002% HB VAL 62 - HA THR 106 21.27 +/- 3.26 0.178% * 0.0576% (0.08 1.00 0.02 0.02) = 0.002% HB2 LYS+ 44 - HA THR 106 20.87 +/- 2.85 0.180% * 0.0483% (0.07 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - HA SER 49 21.94 +/- 4.82 0.282% * 0.0304% (0.04 1.00 0.02 0.02) = 0.002% HG2 PRO 86 - HA PRO 59 18.90 +/- 4.51 0.329% * 0.0250% (0.04 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HA SER 49 19.24 +/- 3.17 0.302% * 0.0244% (0.03 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA SER 49 16.87 +/- 2.98 0.509% * 0.0139% (0.02 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HA SER 49 22.16 +/- 4.95 0.253% * 0.0264% (0.04 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA SER 49 18.48 +/- 3.50 0.535% * 0.0077% (0.01 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HA THR 106 22.75 +/- 4.12 0.165% * 0.0227% (0.03 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 554 (1.96, 4.30, 61.72 ppm): 11 chemical-shift based assignments, quality = 0.0995, support = 1.56, residual support = 3.07: HG3 PRO 104 - HA THR 106 7.63 +/- 1.22 17.339% * 64.9862% (0.12 1.68 2.21) = 64.772% kept HB2 LYS+ 108 - HA THR 106 6.83 +/- 0.58 20.911% * 24.0246% (0.05 1.61 5.65) = 28.880% kept HB3 GLU- 109 - HA THR 106 8.55 +/- 1.43 12.660% * 6.4503% (0.15 0.14 0.02) = 4.694% kept HG3 PRO 116 - HA THR 106 11.71 +/- 4.03 11.033% * 0.8688% (0.13 0.02 0.02) = 0.551% kept HB VAL 13 - HA THR 106 18.14 +/- 6.48 8.552% * 0.8943% (0.14 0.02 0.02) = 0.440% kept HB2 GLU- 75 - HA THR 106 12.04 +/- 3.82 9.309% * 0.3636% (0.06 0.02 0.02) = 0.195% kept HB VAL 122 - HA THR 106 17.11 +/- 4.69 3.034% * 0.9349% (0.14 0.02 0.02) = 0.163% kept HG3 PRO 31 - HA THR 106 14.16 +/- 3.07 3.398% * 0.5876% (0.09 0.02 0.02) = 0.115% kept HB3 LYS+ 55 - HA THR 106 21.41 +/- 6.53 2.697% * 0.5485% (0.08 0.02 0.02) = 0.085% HB2 PRO 116 - HA THR 106 12.52 +/- 3.79 6.492% * 0.1495% (0.02 0.02 0.02) = 0.056% HG2 PRO 112 - HA THR 106 12.35 +/- 2.12 4.575% * 0.1917% (0.03 0.02 0.02) = 0.050% Distance limit 5.50 A violated in 0 structures by 0.28 A, kept. Not enough quality. Peak unassigned. Peak 555 (1.04, 0.89, 20.35 ppm): 2 chemical-shift based assignments, quality = 0.565, support = 0.02, residual support = 0.02: T HG LEU 74 - QG2 VAL 125 15.37 +/- 4.72 59.424% * 97.0772% (0.57 10.00 0.02 0.02) = 97.986% kept HG13 ILE 100 - QG2 VAL 125 17.81 +/- 5.34 40.576% * 2.9228% (0.17 1.00 0.02 0.02) = 2.014% kept Distance limit 5.50 A violated in 19 structures by 8.81 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): 42 chemical-shift based assignments, quality = 0.112, support = 0.592, residual support = 0.152: QD1 ILE 29 - HA PRO 59 7.71 +/- 2.99 8.691% * 18.2746% (0.18 1.00 0.75 0.26) = 28.980% kept QD1 ILE 29 - HA SER 49 6.07 +/- 2.21 11.631% * 8.5185% (0.10 1.00 0.64 0.02) = 18.078% kept T QG1 VAL 94 - HA THR 106 7.61 +/- 2.11 7.342% * 12.6124% (0.04 10.00 0.22 0.02) = 16.895% kept HB ILE 101 - HA PRO 59 14.97 +/- 4.56 3.161% * 17.5242% (0.19 1.00 0.66 0.13) = 10.106% kept QG2 ILE 100 - HA PRO 59 11.40 +/- 4.00 5.315% * 9.1040% (0.09 1.00 0.69 0.34) = 8.828% kept QD1 LEU 90 - HA THR 106 8.58 +/- 2.72 7.831% * 4.4909% (0.05 1.00 0.67 0.02) = 6.416% kept HG LEU 74 - HA THR 106 10.93 +/- 2.55 2.305% * 6.5268% (0.04 1.00 1.07 0.91) = 2.745% kept HG LEU 74 - HA PRO 59 14.00 +/- 4.11 2.633% * 5.3014% (0.09 1.00 0.41 0.02) = 2.547% kept QD2 LEU 17 - HA PRO 59 14.19 +/- 4.99 3.753% * 3.0086% (0.05 1.00 0.48 0.02) = 2.060% kept T HG3 LYS+ 117 - HA THR 106 17.23 +/- 4.43 1.067% * 2.8417% (0.10 10.00 0.02 0.02) = 0.553% kept T QD2 LEU 17 - HA THR 106 11.80 +/- 4.89 4.650% * 0.5945% (0.02 10.00 0.02 0.02) = 0.504% kept T HG2 LYS+ 117 - HA THR 106 17.51 +/- 4.26 0.712% * 2.9974% (0.11 10.00 0.02 0.02) = 0.389% kept HG LEU 74 - HA SER 49 14.31 +/- 3.80 1.830% * 1.0941% (0.05 1.00 0.15 0.02) = 0.365% kept QG2 VAL 13 - HA THR 106 14.66 +/- 4.96 3.601% * 0.2997% (0.11 1.00 0.02 0.02) = 0.197% kept HB ILE 101 - HA SER 49 14.98 +/- 3.91 2.631% * 0.2909% (0.10 1.00 0.02 0.02) = 0.140% kept QG1 VAL 13 - HA THR 106 15.12 +/- 4.96 3.699% * 0.1943% (0.07 1.00 0.02 0.02) = 0.131% kept QG2 ILE 100 - HA SER 49 11.45 +/- 3.56 4.589% * 0.1432% (0.05 1.00 0.02 0.02) = 0.120% kept QG2 VAL 13 - HA PRO 59 15.98 +/- 3.28 0.756% * 0.6363% (0.23 1.00 0.02 0.02) = 0.088% QG1 VAL 13 - HA PRO 59 15.91 +/- 3.53 1.141% * 0.4125% (0.15 1.00 0.02 0.02) = 0.086% HB ILE 101 - HA THR 106 11.61 +/- 2.76 1.811% * 0.2509% (0.09 1.00 0.02 0.02) = 0.083% QD1 LEU 90 - HA PRO 59 15.75 +/- 4.58 1.336% * 0.2859% (0.10 1.00 0.02 0.02) = 0.070% QG1 VAL 13 - HA SER 49 15.95 +/- 4.05 1.383% * 0.2253% (0.08 1.00 0.02 0.02) = 0.057% QG1 VAL 94 - HA PRO 59 14.58 +/- 2.86 1.257% * 0.2393% (0.09 1.00 0.02 0.02) = 0.055% HG3 LYS+ 113 - HA THR 106 14.20 +/- 3.89 3.422% * 0.0835% (0.03 1.00 0.02 0.02) = 0.052% QG2 VAL 13 - HA SER 49 16.04 +/- 3.98 0.785% * 0.3475% (0.12 1.00 0.02 0.02) = 0.050% HG2 LYS+ 113 - HA THR 106 14.45 +/- 3.61 2.015% * 0.1347% (0.05 1.00 0.02 0.02) = 0.050% HG3 LYS+ 117 - HA PRO 59 22.31 +/- 5.66 0.431% * 0.6032% (0.22 1.00 0.02 0.02) = 0.047% HG2 LYS+ 117 - HA PRO 59 22.59 +/- 5.41 0.363% * 0.6363% (0.23 1.00 0.02 0.02) = 0.042% HG2 LYS+ 113 - HA PRO 59 22.73 +/- 5.92 0.633% * 0.2859% (0.10 1.00 0.02 0.02) = 0.033% QD1 LEU 90 - HA SER 49 16.04 +/- 4.08 1.037% * 0.1561% (0.06 1.00 0.02 0.02) = 0.030% QG2 ILE 100 - HA THR 106 12.35 +/- 1.84 1.295% * 0.1235% (0.04 1.00 0.02 0.02) = 0.029% QD1 ILE 29 - HA THR 106 15.65 +/- 1.97 0.676% * 0.2296% (0.08 1.00 0.02 0.02) = 0.028% QG1 VAL 94 - HA SER 49 14.98 +/- 2.15 1.143% * 0.1307% (0.05 1.00 0.02 0.02) = 0.027% HG3 LYS+ 113 - HA PRO 59 22.54 +/- 6.15 0.735% * 0.1773% (0.06 1.00 0.02 0.02) = 0.024% HG2 LYS+ 117 - HA SER 49 21.25 +/- 4.06 0.363% * 0.3475% (0.12 1.00 0.02 0.02) = 0.023% HG3 LYS+ 117 - HA SER 49 21.12 +/- 3.93 0.344% * 0.3295% (0.12 1.00 0.02 0.02) = 0.021% QD2 LEU 17 - HA SER 49 14.46 +/- 3.31 1.152% * 0.0689% (0.02 1.00 0.02 0.02) = 0.014% QG2 VAL 122 - HA PRO 59 20.54 +/- 5.03 0.447% * 0.1117% (0.04 1.00 0.02 0.02) = 0.009% QG2 VAL 122 - HA THR 106 14.81 +/- 3.69 0.911% * 0.0526% (0.02 1.00 0.02 0.02) = 0.009% HG2 LYS+ 113 - HA SER 49 22.06 +/- 4.83 0.279% * 0.1561% (0.06 1.00 0.02 0.02) = 0.008% QG2 VAL 122 - HA SER 49 19.77 +/- 4.74 0.558% * 0.0610% (0.02 1.00 0.02 0.02) = 0.006% HG3 LYS+ 113 - HA SER 49 21.85 +/- 4.73 0.289% * 0.0968% (0.03 1.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 558 (0.70, 4.26, 61.76 ppm): 36 chemical-shift based assignments, quality = 0.172, support = 1.74, residual support = 14.0: O HG2 PRO 59 - HA PRO 59 3.91 +/- 0.04 18.797% * 62.8610% (0.18 10.0 1.00 0.73) = 72.714% kept QG2 ILE 48 - HA SER 49 4.01 +/- 0.97 19.524% * 19.7097% (0.14 1.0 4.13 56.98) = 23.680% kept QG2 ILE 101 - HA PRO 59 12.38 +/- 4.56 6.590% * 5.0576% (0.16 1.0 0.93 0.13) = 2.051% kept QD1 ILE 19 - HA PRO 59 12.27 +/- 3.00 1.495% * 6.8695% (0.13 1.0 1.59 0.02) = 0.632% kept QG2 ILE 48 - HA PRO 59 6.34 +/- 1.68 6.968% * 0.6601% (0.14 1.0 0.14 0.02) = 0.283% kept HB2 LEU 9 - HA PRO 59 19.02 +/- 5.31 2.106% * 1.9015% (0.18 1.0 0.30 0.29) = 0.246% kept QD2 LEU 9 - HA PRO 59 16.13 +/- 4.36 3.005% * 0.8548% (0.03 1.0 0.88 0.29) = 0.158% kept QG2 VAL 94 - HA THR 106 8.57 +/- 2.56 3.851% * 0.2912% (0.08 1.0 0.10 0.02) = 0.069% QG2 ILE 101 - HA SER 49 12.62 +/- 3.56 4.851% * 0.1084% (0.16 1.0 0.02 0.02) = 0.032% HG2 PRO 59 - HA SER 49 9.13 +/- 2.89 3.568% * 0.1250% (0.18 1.0 0.02 0.02) = 0.027% HG LEU 67 - HA PRO 59 10.53 +/- 2.90 2.882% * 0.1254% (0.18 1.0 0.02 0.02) = 0.022% QG2 ILE 101 - HA THR 106 10.00 +/- 2.54 3.164% * 0.0824% (0.12 1.0 0.02 0.02) = 0.016% HG LEU 67 - HA SER 49 10.44 +/- 2.08 2.036% * 0.1247% (0.18 1.0 0.02 0.02) = 0.016% QG1 VAL 62 - HA SER 49 8.38 +/- 2.06 4.831% * 0.0193% (0.03 1.0 0.02 0.35) = 0.006% QD1 ILE 19 - HA SER 49 11.90 +/- 2.29 1.026% * 0.0859% (0.13 1.0 0.02 0.02) = 0.005% QD1 ILE 19 - HA THR 106 11.19 +/- 3.17 1.331% * 0.0652% (0.10 1.0 0.02 0.02) = 0.005% HB2 LEU 9 - HA THR 106 22.93 +/- 6.67 0.557% * 0.0950% (0.14 1.0 0.02 0.02) = 0.003% QG2 VAL 94 - HA SER 49 14.20 +/- 2.03 0.639% * 0.0758% (0.11 1.0 0.02 0.02) = 0.003% HG12 ILE 19 - HA PRO 59 14.32 +/- 3.29 0.672% * 0.0712% (0.10 1.0 0.02 0.02) = 0.003% HG12 ILE 19 - HA THR 106 13.11 +/- 3.58 0.844% * 0.0538% (0.08 1.0 0.02 0.02) = 0.003% HG12 ILE 19 - HA SER 49 13.93 +/- 2.51 0.626% * 0.0708% (0.10 1.0 0.02 0.02) = 0.003% QD1 ILE 68 - HA SER 49 9.32 +/- 2.12 2.226% * 0.0193% (0.03 1.0 0.02 0.02) = 0.003% QG2 VAL 94 - HA PRO 59 13.95 +/- 2.60 0.514% * 0.0763% (0.11 1.0 0.02 0.02) = 0.002% HG LEU 67 - HA THR 106 17.74 +/- 3.33 0.372% * 0.0948% (0.14 1.0 0.02 0.02) = 0.002% HB2 LEU 9 - HA SER 49 18.54 +/- 4.08 0.282% * 0.1250% (0.18 1.0 0.02 0.02) = 0.002% QG1 VAL 62 - HA PRO 59 9.50 +/- 0.97 1.548% * 0.0194% (0.03 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HA PRO 59 13.62 +/- 2.73 0.706% * 0.0388% (0.06 1.0 0.02 0.02) = 0.002% QG2 ILE 48 - HA THR 106 16.13 +/- 2.32 0.376% * 0.0726% (0.11 1.0 0.02 0.02) = 0.002% QD1 ILE 68 - HA PRO 59 10.47 +/- 2.24 1.337% * 0.0194% (0.03 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HA SER 49 12.59 +/- 1.69 0.656% * 0.0386% (0.06 1.0 0.02 0.02) = 0.002% HG2 PRO 59 - HA THR 106 21.35 +/- 4.40 0.261% * 0.0950% (0.14 1.0 0.02 0.02) = 0.002% QD1 ILE 68 - HA THR 106 12.07 +/- 2.20 0.963% * 0.0147% (0.02 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HA THR 106 17.41 +/- 3.28 0.321% * 0.0293% (0.04 1.0 0.02 0.02) = 0.001% QD2 LEU 9 - HA SER 49 15.71 +/- 3.89 0.415% * 0.0193% (0.03 1.0 0.02 0.02) = 0.000% QD2 LEU 9 - HA THR 106 20.00 +/- 5.56 0.393% * 0.0147% (0.02 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HA THR 106 18.21 +/- 2.67 0.267% * 0.0147% (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 +/- 4.57 100.000% *100.0000% (0.30 0.02 0.02) = 100.000% kept Distance limit 5.45 A violated in 18 structures by 10.85 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 = 0.667, support = 3.94, residual support = 5.32: HN LEU 17 - QB ALA 33 5.83 +/- 2.62 48.691% * 96.2392% (0.67 3.99 5.39) = 98.731% kept HN THR 96 - QB ALA 33 11.57 +/- 3.56 16.766% * 2.9740% (0.23 0.36 0.02) = 1.051% kept HN MET 97 - QB ALA 33 11.56 +/- 3.42 16.329% * 0.4671% (0.65 0.02 0.02) = 0.161% kept HN ARG+ 22 - QB ALA 33 12.14 +/- 1.74 7.138% * 0.1990% (0.28 0.02 0.02) = 0.030% HN PHE 21 - QB ALA 33 10.05 +/- 1.55 11.076% * 0.1207% (0.17 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 3 structures by 0.54 A, kept. Peak 562 (8.78, 1.15, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 3.42, residual support = 13.0: HN PHE 34 - QB ALA 33 3.47 +/- 0.24 75.140% * 95.3985% (0.42 3.44 13.12) = 99.411% kept HN SER 69 - QB ALA 33 8.71 +/- 2.26 9.302% * 3.4054% (0.51 0.10 0.02) = 0.439% kept HN THR 95 - QB ALA 33 10.87 +/- 3.28 11.266% * 0.8115% (0.61 0.02 0.02) = 0.127% kept HN VAL 62 - QB ALA 33 13.32 +/- 3.90 4.292% * 0.3846% (0.29 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.20, 1.14, 19.89 ppm): 9 chemical-shift based assignments, quality = 0.546, support = 3.64, residual support = 10.0: O HN ALA 33 - QB ALA 33 2.15 +/- 0.21 88.643% * 99.3633% (0.55 10.0 3.64 10.03) = 99.988% kept HN ALA 11 - QB ALA 33 12.16 +/- 5.16 5.442% * 0.1036% (0.57 1.0 0.02 0.02) = 0.006% HN GLU- 45 - QB ALA 33 11.81 +/- 2.79 1.162% * 0.1113% (0.61 1.0 0.02 0.02) = 0.001% HN VAL 105 - QB ALA 33 11.80 +/- 3.52 1.290% * 0.0852% (0.47 1.0 0.02 0.02) = 0.001% HN VAL 94 - QB ALA 33 11.10 +/- 2.68 1.115% * 0.0803% (0.44 1.0 0.02 0.02) = 0.001% HN LYS+ 117 - QB ALA 33 15.30 +/- 4.32 0.596% * 0.1198% (0.66 1.0 0.02 0.02) = 0.001% HN ASN 119 - QB ALA 33 17.21 +/- 5.02 0.724% * 0.0803% (0.44 1.0 0.02 0.02) = 0.001% HN SER 49 - QB ALA 33 13.23 +/- 2.45 0.638% * 0.0217% (0.12 1.0 0.02 0.02) = 0.000% HN LYS+ 120 - QB ALA 33 17.51 +/- 4.65 0.392% * 0.0345% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.90 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 = 0.261, support = 2.0, residual support = 17.4: HA LYS+ 32 - QB ALA 33 4.18 +/- 0.19 56.065% * 47.6921% (0.25 2.17 19.29) = 90.008% kept HA ASN 89 - QB ALA 33 10.75 +/- 3.22 5.274% * 19.0242% (0.41 0.52 0.02) = 3.378% kept HB THR 46 - QB ALA 33 12.77 +/- 3.66 6.301% * 15.5191% (0.30 0.59 0.02) = 3.292% kept HA CYS 123 - QB ALA 33 18.71 +/- 5.89 11.890% * 4.5025% (0.61 0.08 0.02) = 1.802% kept HA ALA 103 - QB ALA 33 11.39 +/- 2.56 4.082% * 9.0986% (0.27 0.38 0.14) = 1.250% kept HA VAL 73 - QB ALA 33 11.83 +/- 2.27 4.087% * 0.5746% (0.32 0.02 0.02) = 0.079% HA ILE 100 - QB ALA 33 13.43 +/- 2.87 4.212% * 0.2923% (0.16 0.02 0.02) = 0.041% HA ASN 76 - QB ALA 33 16.69 +/- 1.96 1.024% * 1.1695% (0.66 0.02 0.02) = 0.040% HA SER 77 - QB ALA 33 17.99 +/- 2.95 1.090% * 0.9790% (0.55 0.02 0.02) = 0.036% HA LYS+ 55 - QB ALA 33 15.58 +/- 3.27 1.691% * 0.5255% (0.30 0.02 0.02) = 0.030% HA PRO 86 - QB ALA 33 14.97 +/- 3.78 1.985% * 0.3618% (0.20 0.02 0.02) = 0.024% HA ILE 101 - QB ALA 33 13.26 +/- 2.21 2.298% * 0.2609% (0.15 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 566 (4.32, 1.38, 19.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 567 (3.86, 3.85, 61.37 ppm): 1 diagonal assignment: HB3 SER 88 - HB3 SER 88 (0.67) kept Peak 568 (3.53, 3.52, 61.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (2.14, 3.52, 61.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (1.89, 1.15, 19.91 ppm): 13 chemical-shift based assignments, quality = 0.646, support = 1.79, residual support = 5.9: HG2 GLU- 18 - QB ALA 33 6.05 +/- 2.98 25.457% * 49.2495% (0.67 2.05 4.59) = 56.276% kept HB3 GLN 16 - QB ALA 33 6.35 +/- 3.35 23.195% * 36.7069% (0.63 1.63 8.68) = 38.217% kept HB2 GLU- 10 - QB ALA 33 12.58 +/- 5.85 13.063% * 5.9284% (0.55 0.30 0.02) = 3.476% kept HB3 CYS 123 - QB ALA 33 19.41 +/- 5.76 8.691% * 1.9948% (0.67 0.08 0.02) = 0.778% kept HB3 PRO 35 - QB ALA 33 6.21 +/- 1.57 13.693% * 1.2127% (0.11 0.32 0.02) = 0.745% kept HB3 GLN 102 - QB ALA 33 12.66 +/- 2.89 2.769% * 1.8890% (0.44 0.12 0.02) = 0.235% kept HB3 MET 118 - QB ALA 33 16.27 +/- 4.93 2.199% * 1.6593% (0.57 0.08 0.02) = 0.164% kept HD3 LYS+ 63 - QB ALA 33 16.83 +/- 5.66 5.609% * 0.2192% (0.31 0.02 0.02) = 0.055% HB3 GLU- 54 - QB ALA 33 16.71 +/- 3.27 1.778% * 0.3359% (0.47 0.02 0.02) = 0.027% HG3 LYS+ 120 - QB ALA 33 18.90 +/- 5.20 0.602% * 0.2966% (0.42 0.02 0.02) = 0.008% HB3 GLU- 56 - QB ALA 33 16.47 +/- 4.20 1.408% * 0.1219% (0.17 0.02 0.02) = 0.008% HB3 ARG+ 84 - QB ALA 33 17.32 +/- 3.03 0.551% * 0.2769% (0.39 0.02 0.02) = 0.007% HB2 LEU 23 - QB ALA 33 13.72 +/- 2.08 0.986% * 0.1089% (0.15 0.02 0.02) = 0.005% 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): 3 chemical-shift based assignments, quality = 0.658, support = 3.84, residual support = 8.66: T HB2 GLN 16 - QB ALA 33 5.81 +/- 3.34 62.881% * 99.5806% (0.66 10.00 3.85 8.68) = 99.824% kept HB ILE 48 - QB ALA 33 12.41 +/- 3.01 28.533% * 0.3744% (0.60 1.00 0.08 0.02) = 0.170% kept HB3 GLU- 50 - QB ALA 33 14.90 +/- 2.17 8.585% * 0.0450% (0.30 1.00 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 3 structures by 0.60 A, kept. Peak 573 (1.62, 4.25, 61.41 ppm): 11 chemical-shift based assignments, quality = 0.859, support = 0.221, residual support = 0.222: HB ILE 100 - HA PRO 59 13.33 +/- 5.23 13.780% * 39.8897% (0.89 0.25 0.34) = 52.741% kept HG12 ILE 101 - HA PRO 59 15.32 +/- 4.77 7.772% * 43.2208% (0.89 0.27 0.13) = 32.230% kept HB2 LEU 67 - HA PRO 59 10.54 +/- 2.66 16.910% * 3.2075% (0.89 0.02 0.02) = 5.204% kept HG LEU 23 - HA PRO 59 11.25 +/- 3.31 13.945% * 3.1231% (0.86 0.02 0.02) = 4.179% kept HB3 LEU 17 - HA PRO 59 17.55 +/- 5.60 7.683% * 1.3304% (0.37 0.02 0.02) = 0.981% kept HB3 ARG+ 22 - HA PRO 59 12.55 +/- 3.48 12.437% * 0.8069% (0.22 0.02 0.02) = 0.963% kept HG2 LYS+ 110 - HA PRO 59 22.64 +/- 6.98 5.095% * 1.9628% (0.54 0.02 0.02) = 0.960% kept HD3 LYS+ 32 - HA PRO 59 14.26 +/- 4.32 9.791% * 0.9988% (0.28 0.02 0.02) = 0.938% kept HG3 LYS+ 110 - HA PRO 59 22.38 +/- 7.12 5.118% * 1.8322% (0.51 0.02 0.02) = 0.900% kept HG3 LYS+ 78 - HA PRO 59 23.00 +/- 5.71 1.986% * 2.9873% (0.83 0.02 0.02) = 0.569% kept HB3 MET 97 - HA PRO 59 15.41 +/- 3.56 5.482% * 0.6404% (0.18 0.02 0.02) = 0.337% kept Distance limit 5.50 A violated in 10 structures by 1.98 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 574 (1.41, 4.32, 61.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (1.32, 1.16, 19.85 ppm): 6 chemical-shift based assignments, quality = 0.164, support = 1.0, residual support = 2.9: HB2 LEU 17 - QB ALA 33 6.28 +/- 2.73 35.309% * 33.8343% (0.07 1.00 1.48 5.39) = 52.744% kept QB ALA 103 - QB ALA 33 9.08 +/- 2.20 18.607% * 48.9455% (0.28 1.00 0.54 0.14) = 40.210% kept T HG LEU 74 - QB ALA 33 12.36 +/- 2.06 6.488% * 12.2346% (0.19 10.00 0.02 0.02) = 3.505% kept QG2 THR 46 - QB ALA 33 10.90 +/- 3.57 17.413% * 3.7185% (0.14 1.00 0.08 0.02) = 2.859% kept QB ALA 11 - QB ALA 33 10.72 +/- 4.63 16.824% * 0.7559% (0.12 1.00 0.02 0.02) = 0.561% kept HB2 LYS+ 55 - QB ALA 33 16.03 +/- 3.10 5.359% * 0.5112% (0.08 1.00 0.02 0.02) = 0.121% kept Distance limit 5.18 A violated in 3 structures by 0.69 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): 13 chemical-shift based assignments, quality = 0.306, support = 0.0853, residual support = 0.02: QG2 VAL 47 - QB ALA 33 9.91 +/- 2.78 12.363% * 16.9466% (0.25 0.10 0.02) = 28.157% kept QG1 VAL 122 - QB ALA 33 15.19 +/- 4.62 4.128% * 32.5876% (0.17 0.26 0.02) = 18.077% kept QD1 LEU 90 - QB ALA 33 9.53 +/- 3.43 16.146% * 7.2596% (0.50 0.02 0.02) = 15.752% kept QG1 VAL 40 - QB ALA 33 8.12 +/- 2.13 17.166% * 4.1100% (0.29 0.02 0.02) = 9.482% kept QG2 ILE 100 - QB ALA 33 11.28 +/- 2.93 9.177% * 7.2434% (0.50 0.02 0.02) = 8.934% kept QG2 VAL 13 - QB ALA 33 8.37 +/- 3.22 18.348% * 2.9845% (0.21 0.02 0.02) = 7.359% kept QG2 VAL 122 - QB ALA 33 15.40 +/- 4.54 3.802% * 6.0637% (0.42 0.02 0.02) = 3.098% kept HB ILE 101 - QB ALA 33 13.64 +/- 2.17 3.006% * 5.8130% (0.40 0.02 0.02) = 2.348% kept HG LEU 74 - QB ALA 33 12.36 +/- 2.06 4.599% * 3.3261% (0.23 0.02 0.02) = 2.056% kept HG3 LYS+ 117 - QB ALA 33 17.64 +/- 4.58 2.393% * 4.6962% (0.33 0.02 0.02) = 1.510% kept QG2 VAL 125 - QB ALA 33 16.85 +/- 5.21 2.473% * 3.8194% (0.26 0.02 0.02) = 1.269% kept HG2 LYS+ 117 - QB ALA 33 18.12 +/- 4.94 2.201% * 3.5336% (0.25 0.02 0.02) = 1.045% kept QG1 VAL 80 - QB ALA 33 14.90 +/- 2.66 4.198% * 1.6162% (0.11 0.02 0.02) = 0.912% kept Distance limit 5.50 A violated in 2 structures by 0.50 A, kept. Not enough support, support cutoff is 0.24 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): 8 chemical-shift based assignments, quality = 0.441, support = 0.614, residual support = 0.685: QD1 LEU 9 - QB ALA 33 10.23 +/- 5.86 18.762% * 42.1836% (0.51 0.70 0.94) = 54.496% kept QG2 VAL 40 - QB ALA 33 8.55 +/- 2.64 16.414% * 17.2365% (0.28 0.53 0.02) = 19.481% kept QD2 LEU 9 - QB ALA 33 11.12 +/- 5.58 7.548% * 33.8818% (0.41 0.70 0.94) = 17.609% kept QD1 ILE 68 - QB ALA 33 7.50 +/- 1.89 22.798% * 4.0951% (0.41 0.08 0.02) = 6.428% kept HG3 LYS+ 66 - QB ALA 33 11.54 +/- 4.34 15.931% * 1.3128% (0.56 0.02 0.02) = 1.440% kept HG3 LYS+ 44 - QB ALA 33 12.41 +/- 3.31 6.028% * 0.7047% (0.30 0.02 0.02) = 0.293% kept HG12 ILE 100 - QB ALA 33 13.10 +/- 3.67 6.257% * 0.3340% (0.14 0.02 0.02) = 0.144% kept HG LEU 74 - QB ALA 33 12.36 +/- 2.06 6.262% * 0.2515% (0.11 0.02 0.02) = 0.108% kept Distance limit 5.50 A violated in 3 structures by 0.57 A, kept. 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 = 0.268, support = 0.82, residual support = 0.31: HN ALA 103 - HB2 SER 88 7.69 +/- 2.56 23.410% * 34.2407% (0.13 1.26 0.50) = 52.704% kept HN GLU- 109 - HB2 SER 88 11.75 +/- 3.66 11.323% * 41.1639% (0.50 0.39 0.13) = 30.646% kept HN LYS+ 108 - HB2 SER 88 11.77 +/- 3.48 12.794% * 7.7515% (0.27 0.14 0.02) = 6.521% kept HN VAL 99 - HB2 SER 88 15.19 +/- 3.08 8.345% * 10.6900% (0.13 0.39 0.02) = 5.866% kept HN GLY 114 - HB2 SER 88 9.96 +/- 3.07 14.783% * 1.6599% (0.40 0.02 0.02) = 1.614% kept HN GLU- 50 - HB2 SER 88 16.65 +/- 4.49 8.690% * 2.6826% (0.65 0.02 0.02) = 1.533% kept HN ASN 76 - HB2 SER 88 14.93 +/- 2.67 8.312% * 1.3321% (0.32 0.02 0.02) = 0.728% kept HN GLY 71 - HB2 SER 88 12.77 +/- 3.67 12.344% * 0.4793% (0.12 0.02 0.02) = 0.389% kept Distance limit 5.50 A violated in 3 structures by 0.67 A, kept. Peak 586 (8.24, 1.35, 19.51 ppm): 26 chemical-shift based assignments, quality = 0.315, support = 1.86, residual support = 9.12: O HN ALA 11 - QB ALA 11 2.64 +/- 0.35 36.472% * 57.2209% (0.11 10.0 1.88 11.62) = 63.161% kept HN GLU- 12 - QB ALA 11 2.85 +/- 0.77 33.337% * 35.9292% (0.68 1.0 1.83 4.91) = 36.250% kept HN VAL 105 - QB ALA 103 4.71 +/- 0.85 8.922% * 1.0594% (0.02 1.0 1.76 0.85) = 0.286% kept HN GLY 58 - QB ALA 103 11.45 +/- 3.95 3.629% * 1.6726% (0.08 1.0 0.75 2.79) = 0.184% kept HN THR 106 - QB ALA 103 7.17 +/- 0.78 2.036% * 0.6474% (0.06 1.0 0.37 0.02) = 0.040% HN VAL 94 - QB ALA 103 7.10 +/- 1.88 3.286% * 0.3645% (0.02 1.0 0.54 0.02) = 0.036% HN GLN 16 - QB ALA 11 8.83 +/- 1.87 1.945% * 0.1343% (0.23 1.0 0.02 0.02) = 0.008% HN LEU 67 - QB ALA 11 16.23 +/- 4.80 0.604% * 0.3858% (0.67 1.0 0.02 0.02) = 0.007% HN MET 118 - QB ALA 11 20.03 +/- 6.35 0.404% * 0.3798% (0.66 1.0 0.02 0.02) = 0.005% HN HIS+ 7 - QB ALA 11 8.84 +/- 1.31 1.175% * 0.0981% (0.17 1.0 0.02 0.02) = 0.003% HN THR 106 - QB ALA 11 18.68 +/- 4.98 0.373% * 0.2858% (0.50 1.0 0.02 0.02) = 0.003% HN GLY 58 - QB ALA 11 17.26 +/- 4.56 0.217% * 0.3633% (0.63 1.0 0.02 0.02) = 0.002% HN SER 49 - QB ALA 11 17.21 +/- 3.68 0.196% * 0.3152% (0.55 1.0 0.02 0.02) = 0.002% HN ASP- 115 - QB ALA 11 19.86 +/- 5.19 0.240% * 0.2546% (0.44 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - QB ALA 11 22.40 +/- 3.69 0.158% * 0.3858% (0.67 1.0 0.02 0.02) = 0.002% HN LEU 67 - QB ALA 103 10.10 +/- 2.67 1.004% * 0.0474% (0.08 1.0 0.02 0.02) = 0.001% HN VAL 94 - QB ALA 11 16.60 +/- 4.43 0.332% * 0.1094% (0.19 1.0 0.02 0.02) = 0.001% HN ASP- 115 - QB ALA 103 10.33 +/- 2.79 1.060% * 0.0313% (0.05 1.0 0.02 0.02) = 0.001% HN SER 49 - QB ALA 103 11.51 +/- 2.49 0.726% * 0.0387% (0.07 1.0 0.02 0.02) = 0.001% HN MET 118 - QB ALA 103 11.47 +/- 2.53 0.596% * 0.0466% (0.08 1.0 0.02 0.02) = 0.001% HN GLN 16 - QB ALA 103 9.76 +/- 2.97 1.454% * 0.0165% (0.03 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - QB ALA 103 12.35 +/- 2.07 0.474% * 0.0474% (0.08 1.0 0.02 0.02) = 0.001% HN VAL 105 - QB ALA 11 16.92 +/- 4.62 0.225% * 0.0981% (0.17 1.0 0.02 0.02) = 0.001% HN GLU- 12 - QB ALA 103 14.50 +/- 3.70 0.438% * 0.0483% (0.08 1.0 0.02 0.02) = 0.001% HN HIS+ 7 - QB ALA 103 16.79 +/- 4.22 0.329% * 0.0120% (0.02 1.0 0.02 0.02) = 0.000% HN ALA 11 - QB ALA 103 15.07 +/- 3.93 0.368% * 0.0075% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 587 (4.26, 1.35, 19.48 ppm): 38 chemical-shift based assignments, quality = 0.0655, support = 3.61, residual support = 33.6: HA ASN 89 - QB ALA 103 3.32 +/- 0.60 25.252% * 40.5345% (0.07 4.05 39.07) = 85.924% kept HA VAL 73 - QB ALA 103 6.91 +/- 2.03 7.330% * 8.9603% (0.04 1.45 0.60) = 5.514% kept HA GLU- 56 - QB ALA 103 12.61 +/- 4.88 4.164% * 6.3774% (0.07 0.58 0.02) = 2.229% kept HA PRO 59 - QB ALA 103 12.18 +/- 3.41 1.977% * 6.5750% (0.05 0.86 0.02) = 1.091% kept HA GLU- 18 - QB ALA 103 6.95 +/- 3.95 11.662% * 1.0682% (0.01 0.55 1.10) = 1.046% kept HD3 PRO 59 - QB ALA 103 12.00 +/- 2.86 2.050% * 5.8056% (0.05 0.86 0.02) = 0.999% kept HA GLU- 54 - QB ALA 103 13.80 +/- 5.68 4.566% * 2.3884% (0.02 0.86 0.02) = 0.915% kept HA THR 106 - QB ALA 103 7.78 +/- 1.19 2.021% * 2.7656% (0.01 1.42 0.02) = 0.469% kept HA GLU- 75 - QB ALA 103 9.19 +/- 1.72 1.329% * 2.1596% (0.07 0.20 0.02) = 0.241% kept HA ARG+ 84 - QB ALA 103 8.96 +/- 2.31 1.805% * 1.5496% (0.05 0.19 0.02) = 0.235% kept HA HIS+ 4 - QB ALA 11 10.78 +/- 2.65 1.780% * 1.5424% (0.52 0.02 0.02) = 0.231% kept HA HIS+ 8 - QB ALA 11 7.18 +/- 1.22 2.766% * 0.6066% (0.21 0.02 0.02) = 0.141% kept HA SER 85 - QB ALA 103 7.00 +/- 2.28 8.081% * 0.1348% (0.05 0.02 0.02) = 0.091% HA ALA 91 - QB ALA 103 6.80 +/- 2.06 7.500% * 0.1259% (0.04 0.02 0.02) = 0.079% HA VAL 73 - QB ALA 11 16.27 +/- 4.61 0.921% * 0.9875% (0.33 0.02 0.02) = 0.076% HA2 GLY 114 - QB ALA 11 20.35 +/- 5.71 0.518% * 1.6821% (0.57 0.02 0.02) = 0.073% HA LYS+ 108 - QB ALA 11 20.86 +/- 6.27 0.592% * 1.2912% (0.44 0.02 0.02) = 0.064% HA VAL 65 - QB ALA 11 18.53 +/- 5.55 0.613% * 1.2214% (0.41 0.02 0.02) = 0.063% HA GLU- 18 - QB ALA 11 12.39 +/- 3.64 2.363% * 0.3114% (0.11 0.02 0.02) = 0.062% HA2 GLY 114 - QB ALA 103 10.92 +/- 3.34 3.468% * 0.2103% (0.07 0.02 0.02) = 0.061% HA GLU- 75 - QB ALA 11 17.57 +/- 4.40 0.417% * 1.7161% (0.58 0.02 0.02) = 0.060% HA GLU- 56 - QB ALA 11 17.75 +/- 5.08 0.369% * 1.7624% (0.60 0.02 0.02) = 0.055% HA ASN 89 - QB ALA 11 16.11 +/- 3.87 0.322% * 1.6003% (0.54 0.02 0.02) = 0.043% HA PRO 59 - QB ALA 11 17.87 +/- 4.96 0.349% * 1.2214% (0.41 0.02 0.02) = 0.036% HA ALA 91 - QB ALA 11 17.36 +/- 5.09 0.403% * 1.0067% (0.34 0.02 0.02) = 0.034% HD3 PRO 59 - QB ALA 11 17.52 +/- 4.51 0.274% * 1.0785% (0.37 0.02 0.02) = 0.025% HA PRO 52 - QB ALA 11 18.89 +/- 4.73 0.225% * 1.0785% (0.37 0.02 0.02) = 0.020% HA ARG+ 84 - QB ALA 11 19.98 +/- 4.35 0.167% * 1.2912% (0.44 0.02 0.02) = 0.018% HA THR 106 - QB ALA 11 19.00 +/- 5.52 0.680% * 0.3114% (0.11 0.02 0.02) = 0.018% HA SER 85 - QB ALA 11 18.73 +/- 4.06 0.192% * 1.0785% (0.37 0.02 0.02) = 0.017% HA VAL 65 - QB ALA 103 12.80 +/- 3.32 0.955% * 0.1527% (0.05 0.02 0.02) = 0.012% HA LYS+ 108 - QB ALA 103 11.43 +/- 1.64 0.871% * 0.1614% (0.05 0.02 0.02) = 0.012% HA PRO 52 - QB ALA 103 14.05 +/- 4.03 0.970% * 0.1348% (0.05 0.02 0.02) = 0.011% HA GLU- 54 - QB ALA 11 18.41 +/- 4.45 0.277% * 0.4434% (0.15 0.02 0.02) = 0.010% HA HIS+ 4 - QB ALA 103 16.03 +/- 4.95 0.462% * 0.1928% (0.07 0.02 0.02) = 0.007% HA SER 49 - QB ALA 11 17.88 +/- 3.82 0.244% * 0.3519% (0.12 0.02 0.02) = 0.007% HA SER 49 - QB ALA 103 12.11 +/- 3.05 1.589% * 0.0440% (0.01 0.02 0.02) = 0.006% HA HIS+ 8 - QB ALA 103 16.04 +/- 3.94 0.475% * 0.0758% (0.03 0.02 0.02) = 0.003% Distance limit 4.83 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 = 0.0702, support = 1.34, residual support = 0.802: HB3 LYS+ 20 - HA PRO 59 12.06 +/- 4.28 13.596% * 46.3460% (0.08 1.65 0.91) = 52.974% kept HB2 LYS+ 20 - HA PRO 59 12.39 +/- 3.83 10.695% * 29.3563% (0.08 1.05 0.91) = 26.395% kept HG3 LYS+ 20 - HA PRO 59 12.94 +/- 4.13 10.482% * 9.0400% (0.01 1.78 0.91) = 7.966% kept HG LEU 74 - HA PRO 59 14.00 +/- 4.11 12.239% * 5.8532% (0.04 0.41 0.02) = 6.022% kept HG13 ILE 19 - HA PRO 59 14.12 +/- 3.12 7.978% * 4.8606% (0.03 0.45 0.02) = 3.260% kept QG2 THR 39 - HA PRO 59 14.83 +/- 2.46 9.484% * 3.1005% (0.08 0.11 0.02) = 2.472% kept HD3 LYS+ 20 - HA PRO 59 12.44 +/- 4.34 12.763% * 0.2828% (0.04 0.02 0.91) = 0.303% kept HG3 ARG+ 22 - HA PRO 59 13.06 +/- 3.54 13.760% * 0.2389% (0.03 0.02 0.02) = 0.276% kept HG2 LYS+ 78 - HA PRO 59 23.31 +/- 5.71 3.483% * 0.5695% (0.08 0.02 0.02) = 0.167% kept QB ALA 91 - HA PRO 59 16.29 +/- 3.09 5.519% * 0.3524% (0.05 0.02 0.02) = 0.163% kept Distance limit 5.38 A violated in 13 structures by 2.78 A, kept. Not enough quality. Peak unassigned. Peak 610 (1.40, 4.20, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 614 (1.36, 1.36, 19.50 ppm): 1 diagonal assignment: QB ALA 11 - QB ALA 11 (0.20) kept Peak 637 (0.96, 0.96, 19.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (0.83, 4.13, 61.02 ppm): 14 chemical-shift based assignments, quality = 0.43, support = 0.509, residual support = 0.194: QD2 LEU 90 - HB2 SER 88 6.06 +/- 1.84 20.575% * 21.3035% (0.39 0.49 0.25) = 35.836% kept QG1 VAL 94 - HB2 SER 88 7.81 +/- 2.51 13.785% * 26.9149% (0.60 0.41 0.12) = 30.333% kept HB ILE 101 - HB2 SER 88 11.68 +/- 2.70 7.523% * 23.1485% (0.18 1.17 0.46) = 14.238% kept QD2 LEU 17 - HB2 SER 88 9.65 +/- 5.32 11.915% * 13.7662% (0.47 0.27 0.02) = 13.410% kept QB ALA 93 - HB2 SER 88 9.12 +/- 2.48 10.181% * 1.8320% (0.13 0.13 0.02) = 1.525% kept HG LEU 74 - HB2 SER 88 10.35 +/- 2.24 5.233% * 3.3216% (0.24 0.13 0.02) = 1.421% kept QD2 LEU 67 - HB2 SER 88 12.25 +/- 3.30 5.545% * 2.0554% (0.22 0.08 0.02) = 0.932% kept HG2 LYS+ 113 - HB2 SER 88 12.36 +/- 3.72 4.638% * 1.3718% (0.62 0.02 0.02) = 0.520% kept QD1 ILE 29 - HB2 SER 88 12.26 +/- 3.31 4.427% * 1.3718% (0.62 0.02 0.02) = 0.496% kept HG3 LYS+ 113 - HB2 SER 88 12.15 +/- 3.39 3.626% * 1.1873% (0.54 0.02 0.02) = 0.352% kept QG1 VAL 13 - HB2 SER 88 13.96 +/- 3.67 2.957% * 1.4183% (0.65 0.02 0.02) = 0.343% kept QG2 VAL 13 - HB2 SER 88 13.54 +/- 4.06 2.878% * 0.9195% (0.42 0.02 0.02) = 0.216% kept HG2 LYS+ 117 - HB2 SER 88 12.77 +/- 3.44 3.156% * 0.8048% (0.37 0.02 0.02) = 0.208% kept HG3 LYS+ 117 - HB2 SER 88 12.46 +/- 3.24 3.564% * 0.5844% (0.27 0.02 0.02) = 0.170% kept Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 652 (0.55, 0.94, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 660 (9.67, 4.27, 60.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (8.47, 1.37, 18.81 ppm): 18 chemical-shift based assignments, quality = 0.864, support = 3.11, residual support = 9.76: HN GLY 92 - QB ALA 91 2.88 +/- 0.60 54.243% * 90.2561% (0.87 3.18 9.97) = 97.847% kept HN GLU- 18 - QB ALA 91 8.13 +/- 3.80 15.796% * 6.0621% (0.74 0.25 0.02) = 1.914% kept HN LYS+ 113 - QB ALA 91 11.25 +/- 3.51 2.910% * 2.3212% (0.61 0.12 0.02) = 0.135% kept HN GLU- 107 - QB ALA 91 8.48 +/- 2.22 7.309% * 0.4843% (0.74 0.02 0.02) = 0.071% HN LEU 74 - QB ALA 91 8.16 +/- 2.53 5.587% * 0.1790% (0.27 0.02 0.02) = 0.020% HN GLU- 10 - QB ALA 91 16.87 +/- 4.85 0.861% * 0.3751% (0.57 0.02 0.02) = 0.006% HN GLU- 10 - QB ALA 37 16.79 +/- 7.15 2.945% * 0.0246% (0.04 0.02 0.02) = 0.001% HN GLY 92 - QB ALA 42 15.25 +/- 4.05 1.679% * 0.0363% (0.06 0.02 0.02) = 0.001% HN GLU- 10 - QB ALA 42 15.17 +/- 4.75 2.094% * 0.0239% (0.04 0.02 0.02) = 0.001% HN GLY 92 - QB ALA 37 16.45 +/- 4.03 0.852% * 0.0373% (0.06 0.02 0.02) = 0.001% HN GLU- 18 - QB ALA 42 12.87 +/- 2.14 0.916% * 0.0309% (0.05 0.02 0.02) = 0.001% HN GLU- 18 - QB ALA 37 13.96 +/- 1.94 0.768% * 0.0318% (0.05 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 42 13.30 +/- 2.55 1.984% * 0.0114% (0.02 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 37 20.43 +/- 5.33 0.568% * 0.0261% (0.04 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 37 19.91 +/- 4.52 0.335% * 0.0318% (0.05 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 42 17.83 +/- 4.15 0.365% * 0.0254% (0.04 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 42 18.13 +/- 3.04 0.286% * 0.0309% (0.05 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 37 16.53 +/- 1.87 0.501% * 0.0117% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (8.29, 1.37, 18.89 ppm): 9 chemical-shift based assignments, quality = 0.885, support = 3.16, residual support = 7.66: O HN ALA 91 - QB ALA 91 2.66 +/- 0.25 68.759% * 94.6576% (0.89 10.0 3.17 7.65) = 99.244% kept HN ASN 89 - QB ALA 91 5.35 +/- 0.79 9.887% * 4.9575% (0.54 1.0 1.71 9.32) = 0.747% kept HN GLN 16 - QB ALA 91 10.48 +/- 3.84 12.054% * 0.0158% (0.15 1.0 0.02 0.02) = 0.003% HN ASP- 28 - QB ALA 91 14.07 +/- 2.43 1.065% * 0.0947% (0.89 1.0 0.02 0.02) = 0.002% HN ASN 76 - QB ALA 91 11.36 +/- 3.03 5.627% * 0.0158% (0.15 1.0 0.02 0.02) = 0.001% HN LEU 9 - QB ALA 91 17.29 +/- 4.98 0.803% * 0.1016% (0.95 1.0 0.02 0.02) = 0.001% HN HIS+ 8 - QB ALA 91 17.90 +/- 5.32 0.574% * 0.0920% (0.86 1.0 0.02 0.02) = 0.001% HN VAL 99 - QB ALA 91 13.28 +/- 1.58 0.691% * 0.0422% (0.40 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - QB ALA 91 18.28 +/- 5.28 0.539% * 0.0228% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.31 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 = 3.62, residual support = 13.9: O HN ALA 37 - QB ALA 37 2.55 +/- 0.37 86.570% * 99.7116% (0.43 10.0 3.63 13.92) = 99.986% kept HN SER 124 - QB ALA 37 22.08 +/- 8.15 8.326% * 0.1040% (0.45 1.0 0.02 0.02) = 0.010% HN VAL 125 - QB ALA 37 22.41 +/- 8.41 3.044% * 0.0952% (0.41 1.0 0.02 0.02) = 0.003% HN VAL 87 - QB ALA 37 18.40 +/- 5.34 1.208% * 0.0425% (0.18 1.0 0.02 0.02) = 0.001% HN THR 46 - QB ALA 37 12.94 +/- 1.75 0.853% * 0.0467% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.42, 4.26, 60.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 677 (4.39, 1.43, 18.95 ppm): 13 chemical-shift based assignments, quality = 0.393, support = 1.95, residual support = 13.9: O T HA ALA 37 - QB ALA 37 2.14 +/- 0.01 80.685% * 91.5635% (0.39 10.0 10.00 1.95 13.92) = 98.825% kept HA THR 38 - QB ALA 37 4.11 +/- 0.13 11.455% * 7.6364% (0.29 1.0 1.00 2.30 7.99) = 1.170% kept HA LYS+ 117 - QB ALA 37 19.58 +/- 7.29 4.660% * 0.0221% (0.10 1.0 1.00 0.02 0.02) = 0.001% HA SER 88 - QB ALA 37 17.13 +/- 4.62 0.499% * 0.1217% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA VAL 73 - QB ALA 37 15.76 +/- 2.28 0.254% * 0.1234% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - QB ALA 37 16.91 +/- 4.41 0.895% * 0.0314% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QB ALA 37 16.43 +/- 3.27 0.281% * 0.0949% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 4 - QB ALA 37 18.59 +/- 6.42 0.479% * 0.0430% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QB ALA 37 19.33 +/- 3.29 0.165% * 0.1193% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QB ALA 37 17.70 +/- 2.60 0.191% * 0.0816% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 37 20.19 +/- 2.70 0.132% * 0.0964% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - QB ALA 37 21.55 +/- 3.68 0.168% * 0.0351% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QB ALA 37 20.03 +/- 2.70 0.136% * 0.0314% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 678 (4.26, 4.25, 60.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 679 (4.24, 1.37, 18.84 ppm): 19 chemical-shift based assignments, quality = 0.887, support = 4.13, residual support = 9.12: HA ASN 89 - QB ALA 91 4.47 +/- 0.74 27.912% * 91.5410% (0.90 4.21 9.32) = 97.877% kept HA VAL 73 - QB ALA 91 7.65 +/- 2.81 10.302% * 3.7203% (0.43 0.36 0.02) = 1.468% kept HA GLU- 18 - QB ALA 91 8.47 +/- 3.73 12.937% * 0.4109% (0.85 0.02 0.02) = 0.204% kept HA2 GLY 114 - QB ALA 91 11.22 +/- 3.97 8.710% * 0.2873% (0.59 0.02 0.02) = 0.096% HA GLU- 12 - QB ALA 91 15.20 +/- 5.14 7.754% * 0.1947% (0.40 0.02 0.02) = 0.058% HA LYS+ 108 - QB ALA 91 11.06 +/- 2.11 3.370% * 0.4109% (0.85 0.02 0.02) = 0.053% HA LYS+ 110 - QB ALA 91 10.91 +/- 2.58 5.818% * 0.2306% (0.48 0.02 0.02) = 0.051% HA GLU- 75 - QB ALA 91 10.46 +/- 3.08 8.612% * 0.1317% (0.27 0.02 0.02) = 0.043% HA GLU- 54 - QB ALA 91 18.32 +/- 5.25 2.223% * 0.4481% (0.93 0.02 0.02) = 0.038% HA GLU- 56 - QB ALA 91 16.88 +/- 4.86 2.290% * 0.2306% (0.48 0.02 0.02) = 0.020% HA PRO 59 - QB ALA 91 16.29 +/- 3.09 1.099% * 0.4248% (0.88 0.02 0.02) = 0.018% HA ALA 42 - QB ALA 91 16.20 +/- 4.36 1.501% * 0.2492% (0.51 0.02 0.02) = 0.014% HA HIS+ 8 - QB ALA 91 17.60 +/- 5.03 0.777% * 0.4695% (0.97 0.02 0.02) = 0.014% HA SER 49 - QB ALA 91 16.78 +/- 3.29 0.846% * 0.4248% (0.88 0.02 0.02) = 0.014% HA HIS+ 4 - QB ALA 91 17.73 +/- 5.39 0.854% * 0.3440% (0.71 0.02 0.02) = 0.011% HA ALA 11 - QB ALA 91 16.44 +/- 4.98 1.272% * 0.1181% (0.24 0.02 0.02) = 0.006% HB3 SER 49 - QB ALA 91 17.47 +/- 3.36 0.692% * 0.2124% (0.44 0.02 0.02) = 0.006% HB3 HIS+ 14 - QB ALA 91 13.55 +/- 3.79 1.771% * 0.0830% (0.17 0.02 0.02) = 0.006% HA LYS+ 44 - QB ALA 91 14.81 +/- 3.55 1.260% * 0.0682% (0.14 0.02 0.02) = 0.003% Distance limit 4.90 A violated in 0 structures by 0.12 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 12.95 +/- 2.71 44.150% * 87.0650% (0.18 10.00 0.02 0.02) = 91.452% kept HG12 ILE 48 - HB3 SER 88 15.21 +/- 2.85 27.496% * 8.7065% (0.18 1.00 0.02 0.02) = 5.695% kept HG13 ILE 48 - HB3 SER 88 15.11 +/- 3.20 28.354% * 4.2285% (0.09 1.00 0.02 0.02) = 2.852% kept Distance limit 5.50 A violated in 20 structures by 6.17 A, eliminated. Peak unassigned. Peak 716 (8.37, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.276, support = 3.09, residual support = 14.6: O HN ALA 103 - QB ALA 103 2.65 +/- 0.40 86.492% * 99.4663% (0.28 10.0 3.09 14.63) = 99.955% kept HN GLY 71 - QB ALA 103 8.71 +/- 3.37 9.058% * 0.3948% (0.28 1.0 0.08 0.02) = 0.042% HN LYS+ 108 - QB ALA 103 10.70 +/- 1.47 2.107% * 0.0865% (0.24 1.0 0.02 0.02) = 0.002% HN GLU- 109 - QB ALA 103 11.09 +/- 1.94 2.343% * 0.0524% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 717 (8.23, 3.87, 59.76 ppm): 12 chemical-shift based assignments, quality = 0.0955, support = 2.25, residual support = 5.96: HN VAL 105 - HB3 SER 88 5.79 +/- 2.35 28.205% * 57.6891% (0.10 2.57 7.81) = 75.855% kept HN THR 106 - HB3 SER 88 8.08 +/- 3.03 12.872% * 22.7472% (0.06 1.80 0.23) = 13.651% kept HN VAL 94 - HB3 SER 88 9.77 +/- 2.51 13.666% * 14.6845% (0.11 0.61 0.12) = 9.355% kept HN GLY 58 - HB3 SER 88 16.36 +/- 5.77 8.977% * 0.7151% (0.16 0.02 0.02) = 0.299% kept HN SER 49 - HB3 SER 88 16.05 +/- 4.02 5.493% * 0.7410% (0.17 0.02 0.02) = 0.190% kept HN MET 118 - HB3 SER 88 11.94 +/- 2.69 5.831% * 0.6841% (0.15 0.02 0.02) = 0.186% kept HN LEU 67 - HB3 SER 88 14.52 +/- 2.18 4.281% * 0.6646% (0.15 0.02 0.02) = 0.133% kept HN LYS+ 81 - HB3 SER 88 15.96 +/- 2.24 3.353% * 0.6646% (0.15 0.02 0.02) = 0.104% kept HN ASP- 115 - HB3 SER 88 10.27 +/- 2.72 9.638% * 0.2060% (0.05 0.02 0.02) = 0.093% HN GLU- 12 - HB3 SER 88 18.50 +/- 5.31 2.165% * 0.5934% (0.13 0.02 0.02) = 0.060% HN GLU- 45 - HB3 SER 88 16.06 +/- 3.91 3.982% * 0.2781% (0.06 0.02 0.02) = 0.052% HN ALA 11 - HB3 SER 88 19.29 +/- 5.14 1.538% * 0.3322% (0.07 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 4 structures by 0.58 A, kept. Peak 718 (8.26, 3.69, 59.69 ppm): 13 chemical-shift based assignments, quality = 0.243, support = 2.4, residual support = 6.77: O HN LYS+ 81 - HA LYS+ 81 2.74 +/- 0.07 86.714% * 98.5749% (0.24 10.0 2.40 6.77) = 99.984% kept HN THR 106 - HA LYS+ 81 12.54 +/- 4.46 2.253% * 0.2122% (0.52 1.0 0.02 0.02) = 0.006% HN HIS+ 8 - HA LYS+ 81 26.80 +/- 7.02 3.487% * 0.0385% (0.09 1.0 0.02 0.62) = 0.002% HN HIS+ 7 - HA LYS+ 81 27.12 +/- 6.95 0.689% * 0.1837% (0.45 1.0 0.02 0.02) = 0.001% HN MET 118 - HA LYS+ 81 15.34 +/- 5.27 1.353% * 0.0904% (0.22 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA LYS+ 81 16.42 +/- 3.25 0.559% * 0.2179% (0.54 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA LYS+ 81 13.82 +/- 2.60 1.037% * 0.0986% (0.24 1.0 0.02 0.02) = 0.001% HN ASP- 28 - HA LYS+ 81 20.69 +/- 5.37 2.239% * 0.0339% (0.08 1.0 0.02 0.02) = 0.001% HN GLN 16 - HA LYS+ 81 20.27 +/- 3.48 0.354% * 0.2030% (0.50 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA LYS+ 81 20.90 +/- 4.79 0.442% * 0.0986% (0.24 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA LYS+ 81 22.87 +/- 5.52 0.308% * 0.0750% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA LYS+ 81 25.30 +/- 4.47 0.185% * 0.1245% (0.31 1.0 0.02 0.02) = 0.000% HN SER 49 - HA LYS+ 81 22.94 +/- 4.80 0.380% * 0.0490% (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): 8 chemical-shift based assignments, quality = 0.143, support = 3.75, residual support = 35.2: HA ASN 89 - QB ALA 103 3.32 +/- 0.60 44.424% * 73.5473% (0.15 4.05 39.07) = 90.092% kept HA VAL 73 - QB ALA 103 6.91 +/- 2.03 13.480% * 12.4610% (0.07 1.45 0.60) = 4.632% kept HA LYS+ 55 - QB ALA 103 11.97 +/- 5.54 20.489% * 6.3392% (0.07 0.78 0.38) = 3.581% kept HA LEU 17 - QB ALA 103 8.05 +/- 3.59 12.189% * 3.4211% (0.16 0.17 0.02) = 1.150% kept HB THR 46 - QB ALA 103 12.52 +/- 3.56 6.961% * 2.6527% (0.07 0.33 0.02) = 0.509% kept HA GLU- 10 - QB ALA 103 15.06 +/- 4.10 1.060% * 0.5831% (0.24 0.02 0.02) = 0.017% HA LYS+ 78 - QB ALA 103 14.07 +/- 2.41 0.609% * 0.6274% (0.26 0.02 0.02) = 0.011% HA THR 79 - QB ALA 103 13.02 +/- 2.51 0.789% * 0.3681% (0.15 0.02 0.02) = 0.008% Distance limit 4.60 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 = 0.2, support = 2.94, residual support = 13.5: T HD3 PRO 104 - QB ALA 103 2.83 +/- 0.99 48.320% * 82.3903% (0.20 10.00 2.76 9.28) = 85.823% kept HA ASN 89 - QB ALA 103 3.32 +/- 0.60 37.866% * 17.3383% (0.21 1.00 4.05 39.07) = 14.153% kept HB3 SER 27 - QB ALA 103 11.31 +/- 3.58 7.362% * 0.1057% (0.26 1.00 0.02 0.02) = 0.017% HA ILE 48 - QB ALA 103 10.67 +/- 2.11 1.709% * 0.0950% (0.23 1.00 0.02 0.02) = 0.003% HA LEU 43 - QB ALA 103 10.26 +/- 3.00 2.052% * 0.0483% (0.12 1.00 0.02 0.02) = 0.002% HA LYS+ 44 - QB ALA 103 11.60 +/- 3.03 2.692% * 0.0223% (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 = 0.0895, support = 2.88, residual support = 15.8: T HD2 PRO 104 - QB ALA 103 2.48 +/- 0.93 61.175% * 67.1809% (0.07 10.00 2.55 9.28) = 78.127% kept HA ASN 89 - QB ALA 103 3.32 +/- 0.60 35.460% * 32.4295% (0.16 1.00 4.05 39.07) = 21.861% kept HA ILE 48 - QB ALA 103 10.67 +/- 2.11 1.730% * 0.2262% (0.23 1.00 0.02 0.02) = 0.007% HD2 PRO 112 - QB ALA 103 11.36 +/- 2.08 1.635% * 0.1634% (0.17 1.00 0.02 0.02) = 0.005% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.05, 3.87, 59.76 ppm): 14 chemical-shift based assignments, quality = 0.159, support = 1.95, residual support = 2.15: HG3 PRO 86 - HB3 SER 88 5.89 +/- 1.67 27.869% * 76.7154% (0.16 2.18 2.28) = 85.883% kept HB3 LYS+ 110 - HB3 SER 88 10.09 +/- 5.11 18.857% * 17.3113% (0.13 0.61 1.52) = 13.113% kept HB3 GLU- 107 - HB3 SER 88 12.20 +/- 2.85 4.654% * 1.9029% (0.11 0.08 0.02) = 0.356% kept HB2 GLU- 45 - HB3 SER 88 16.80 +/- 4.56 7.371% * 0.7381% (0.17 0.02 0.02) = 0.219% kept HB3 GLU- 75 - HB3 SER 88 12.83 +/- 2.58 6.920% * 0.5256% (0.12 0.02 0.02) = 0.146% kept HB3 PRO 31 - HB3 SER 88 10.75 +/- 3.25 9.331% * 0.1857% (0.04 0.02 0.02) = 0.070% HB3 GLU- 45 - HB3 SER 88 16.60 +/- 4.42 3.677% * 0.3339% (0.08 0.02 0.02) = 0.049% HB VAL 62 - HB3 SER 88 17.78 +/- 4.24 1.211% * 0.7045% (0.16 0.02 0.02) = 0.034% HB3 LYS+ 120 - HB3 SER 88 13.79 +/- 3.69 5.990% * 0.1149% (0.03 0.02 0.02) = 0.028% HB3 PRO 112 - HB3 SER 88 11.51 +/- 2.61 6.049% * 0.1008% (0.02 0.02 0.02) = 0.024% HG3 ARG+ 53 - HB3 SER 88 18.83 +/- 5.22 1.944% * 0.3062% (0.07 0.02 0.02) = 0.024% HB3 GLU- 10 - HB3 SER 88 19.68 +/- 5.31 0.750% * 0.7447% (0.17 0.02 0.02) = 0.022% HB2 PRO 112 - HB3 SER 88 11.45 +/- 2.47 3.624% * 0.1304% (0.03 0.02 0.02) = 0.019% HB2 LYS+ 44 - HB3 SER 88 16.85 +/- 4.12 1.753% * 0.1857% (0.04 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.01 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): 7 chemical-shift based assignments, quality = 0.205, support = 2.52, residual support = 3.86: HG3 ARG+ 84 - HA LYS+ 81 3.91 +/- 2.06 57.013% * 31.2285% (0.21 1.00 3.40 5.42) = 67.867% kept T HB2 HIS+ 8 - HA LYS+ 81 26.75 +/- 7.48 12.300% * 63.0027% (0.21 10.00 0.69 0.62) = 29.540% kept HB3 MET 97 - HA LYS+ 81 17.09 +/- 4.70 13.816% * 2.6169% (0.12 1.00 0.49 0.02) = 1.378% kept HB3 ARG+ 22 - HA LYS+ 81 19.26 +/- 7.27 13.803% * 2.2374% (0.10 1.00 0.51 0.02) = 1.177% kept HB3 MET 126 - HA LYS+ 81 19.19 +/- 6.02 1.793% * 0.3306% (0.37 1.00 0.02 0.02) = 0.023% HB VAL 99 - HA LYS+ 81 17.67 +/- 4.04 0.920% * 0.2919% (0.33 1.00 0.02 0.02) = 0.010% HD3 LYS+ 55 - HA LYS+ 81 24.18 +/- 6.48 0.354% * 0.2919% (0.33 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.60, 1.33, 59.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 733 (1.32, 3.69, 59.61 ppm): 6 chemical-shift based assignments, quality = 0.316, support = 0.02, residual support = 0.02: T QB ALA 103 - HA LYS+ 81 11.95 +/- 1.83 33.500% * 82.5101% (0.33 10.00 0.02 0.02) = 90.931% kept HG LEU 74 - HA LYS+ 81 12.46 +/- 1.82 30.351% * 5.5630% (0.22 1.00 0.02 0.02) = 5.554% kept QG2 THR 46 - HA LYS+ 81 20.40 +/- 4.62 8.998% * 4.3798% (0.17 1.00 0.02 0.02) = 1.296% kept QB ALA 11 - HA LYS+ 81 22.30 +/- 3.95 8.894% * 3.1243% (0.12 1.00 0.02 0.02) = 0.914% kept HB2 LYS+ 55 - HA LYS+ 81 23.85 +/- 6.77 8.116% * 2.5694% (0.10 1.00 0.02 0.02) = 0.686% kept HB2 LEU 17 - HA LYS+ 81 19.34 +/- 4.12 10.141% * 1.8534% (0.07 1.00 0.02 0.02) = 0.618% kept Distance limit 5.50 A violated in 20 structures by 4.62 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 = 5.43, residual support = 25.0: HN GLN 102 - QG2 ILE 101 4.02 +/- 0.46 72.002% * 99.8794% (0.41 5.43 25.05) = 99.974% kept HN PHE 21 - QG2 ILE 101 7.96 +/- 2.50 26.925% * 0.0681% (0.08 0.02 0.02) = 0.025% HN ASP- 36 - QG2 ILE 101 17.48 +/- 2.37 1.074% * 0.0526% (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 11.90 +/- 2.50 37.783% * 33.2733% (0.20 0.02 0.02) = 37.870% kept HN LYS+ 60 - QG2 ILE 101 13.20 +/- 4.24 29.294% * 37.0186% (0.22 0.02 0.02) = 32.666% kept HN ASN 57 - QG2 ILE 101 12.74 +/- 4.66 32.924% * 29.7081% (0.18 0.02 0.02) = 29.464% kept Distance limit 5.42 A violated in 16 structures by 4.14 A, eliminated. Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 3.87, residual support = 12.5: HN ILE 101 - QG2 ILE 100 3.55 +/- 0.77 82.816% * 98.5299% (0.67 3.87 12.50) = 99.895% kept HN GLU- 56 - QG2 ILE 100 12.54 +/- 3.54 7.374% * 0.4834% (0.64 0.02 0.02) = 0.044% HN VAL 62 - QG2 ILE 100 12.71 +/- 3.48 5.978% * 0.5561% (0.73 0.02 0.02) = 0.041% HN PHE 34 - QG2 ILE 100 13.13 +/- 3.02 3.832% * 0.4307% (0.57 0.02 0.02) = 0.020% 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 = 0.0929, support = 1.58, residual support = 1.24: HN ALA 103 - QG2 ILE 101 6.61 +/- 0.80 58.440% * 53.9536% (0.09 1.68 1.23) = 73.265% kept HN GLY 71 - QG2 ILE 101 10.02 +/- 2.20 25.046% * 45.7283% (0.10 1.31 1.28) = 26.613% kept HN LYS+ 108 - QG2 ILE 101 12.57 +/- 2.84 16.514% * 0.3181% (0.05 0.02 0.02) = 0.122% kept Distance limit 5.50 A violated in 5 structures by 0.87 A, kept. Not enough quality. Peak unassigned. Peak 750 (8.09, 4.37, 59.12 ppm): 8 chemical-shift based assignments, quality = 0.0936, support = 4.61, residual support = 19.5: O HN SER 88 - HA SER 88 2.73 +/- 0.18 83.361% * 98.6777% (0.09 10.0 4.61 19.47) = 99.959% kept HN LYS+ 110 - HA SER 88 10.96 +/- 4.76 8.537% * 0.2322% (0.22 1.0 0.02 1.52) = 0.024% HN CYS 121 - HA SER 88 13.20 +/- 3.13 2.647% * 0.2322% (0.22 1.0 0.02 0.02) = 0.007% HN VAL 122 - HA SER 88 15.01 +/- 3.48 1.315% * 0.3085% (0.29 1.0 0.02 0.02) = 0.005% HN GLY 26 - HA SER 88 16.09 +/- 4.55 2.833% * 0.0560% (0.05 1.0 0.02 0.02) = 0.002% HN GLY 2 - HA SER 88 22.29 +/- 6.51 0.555% * 0.1810% (0.17 1.0 0.02 0.02) = 0.001% HN HIS+ 3 - HA SER 88 21.57 +/- 5.89 0.413% * 0.1810% (0.17 1.0 0.02 0.02) = 0.001% HN HIS+ 5 - HA SER 88 22.20 +/- 5.26 0.338% * 0.1314% (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 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 8.46 +/- 2.03 69.821% * 48.3894% (0.12 0.02 0.02) = 68.446% kept HN LEU 43 - QG2 ILE 101 12.67 +/- 2.99 30.179% * 51.6106% (0.12 0.02 0.02) = 31.554% kept Distance limit 5.50 A violated in 16 structures by 2.81 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 = 0.125, support = 0.02, residual support = 0.02: HA ILE 68 - QG2 ILE 101 9.28 +/- 2.19 75.590% * 73.1495% (0.13 0.02 0.02) = 89.403% kept HA PHE 34 - QG2 ILE 101 14.69 +/- 2.30 24.410% * 26.8505% (0.05 0.02 0.02) = 10.597% kept Distance limit 5.29 A violated in 18 structures by 3.80 A, eliminated. Peak unassigned. Peak 754 (4.95, 0.71, 17.82 ppm): 1 chemical-shift based assignment, quality = 0.0827, support = 1.14, residual support = 1.96: HA HIS+ 98 - QG2 ILE 101 8.13 +/- 1.58 100.000% *100.0000% (0.08 1.14 1.96) = 100.000% kept Distance limit 5.50 A violated in 14 structures by 2.69 A, kept. Not enough quality. Peak unassigned. Peak 756 (4.54, 4.39, 59.28 ppm): 7 chemical-shift based assignments, quality = 0.482, support = 4.2, residual support = 21.2: T HA ASN 89 - HA SER 88 4.60 +/- 0.24 61.557% * 99.2871% (0.48 10.00 4.21 21.23) = 99.923% kept HA LEU 17 - HA SER 88 10.93 +/- 5.64 18.297% * 0.1820% (0.88 1.00 0.02 0.02) = 0.054% HA LYS+ 72 - HA SER 88 11.26 +/- 3.33 8.764% * 0.0458% (0.22 1.00 0.02 0.02) = 0.007% HA THR 79 - HA SER 88 16.83 +/- 2.49 2.038% * 0.1800% (0.87 1.00 0.02 0.02) = 0.006% HA VAL 73 - HA SER 88 10.61 +/- 1.53 6.741% * 0.0389% (0.19 1.00 0.02 0.02) = 0.004% HA GLU- 10 - HA SER 88 19.95 +/- 5.22 1.177% * 0.1695% (0.82 1.00 0.02 0.02) = 0.003% HA LYS+ 78 - HA SER 88 18.84 +/- 2.59 1.426% * 0.0966% (0.47 1.00 0.02 0.02) = 0.002% 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 = 0.63, support = 2.52, residual support = 20.8: O HA ILE 100 - QG2 ILE 100 2.50 +/- 0.40 51.661% * 82.3903% (0.64 10.0 2.54 21.38) = 95.434% kept HA VAL 99 - QG2 ILE 100 4.19 +/- 0.73 16.771% * 5.2767% (0.31 1.0 2.61 10.63) = 1.984% kept HA ILE 101 - QG2 ILE 100 5.01 +/- 0.75 11.901% * 6.8402% (0.61 1.0 1.75 12.50) = 1.825% kept HA VAL 73 - QG2 ILE 100 7.92 +/- 2.20 6.650% * 4.9380% (0.48 1.0 1.60 0.02) = 0.736% kept HA ASN 76 - QG2 ILE 100 9.42 +/- 2.74 4.040% * 0.0654% (0.51 1.0 0.02 0.02) = 0.006% HA ALA 103 - QG2 ILE 100 8.77 +/- 1.39 1.865% * 0.0995% (0.77 1.0 0.02 0.02) = 0.004% HA LYS+ 32 - QG2 ILE 100 11.31 +/- 3.08 1.183% * 0.0967% (0.75 1.0 0.02 0.02) = 0.003% HA ASN 89 - QG2 ILE 100 9.89 +/- 2.03 1.329% * 0.0688% (0.53 1.0 0.02 0.13) = 0.002% HA PRO 86 - QG2 ILE 100 13.19 +/- 3.46 0.984% * 0.0900% (0.70 1.0 0.02 0.02) = 0.002% HA GLU- 50 - QG2 ILE 100 11.41 +/- 3.14 1.531% * 0.0567% (0.44 1.0 0.02 0.02) = 0.002% HA SER 77 - QG2 ILE 100 10.23 +/- 2.82 1.548% * 0.0333% (0.26 1.0 0.02 0.02) = 0.001% HA CYS 123 - QG2 ILE 100 15.01 +/- 4.89 0.538% * 0.0443% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 5.26 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): 19 chemical-shift based assignments, quality = 0.31, support = 2.55, residual support = 6.63: HA VAL 73 - QG2 ILE 101 5.99 +/- 1.73 14.383% * 31.0995% (0.24 3.83 6.71) = 35.829% kept HA GLU- 75 - QG2 ILE 101 4.35 +/- 1.26 25.706% * 13.7182% (0.19 2.05 12.65) = 28.247% kept HA ASN 89 - QG2 ILE 101 8.00 +/- 1.81 7.495% * 35.9419% (0.47 2.20 2.94) = 21.576% kept HA PRO 59 - QG2 ILE 101 12.38 +/- 4.56 10.598% * 15.9588% (0.50 0.93 0.13) = 13.547% kept HA GLU- 18 - QG2 ILE 101 9.99 +/- 2.89 6.859% * 0.2725% (0.39 0.02 0.02) = 0.150% kept HA ARG+ 84 - QG2 ILE 101 8.83 +/- 1.66 5.123% * 0.3431% (0.08 0.12 0.02) = 0.141% kept HA SER 49 - QG2 ILE 101 12.62 +/- 3.56 5.914% * 0.2855% (0.41 0.02 0.02) = 0.135% kept HA GLU- 54 - QG2 ILE 101 14.96 +/- 4.40 3.899% * 0.3093% (0.45 0.02 0.02) = 0.097% HA GLU- 56 - QG2 ILE 101 13.46 +/- 4.61 3.131% * 0.2163% (0.31 0.02 0.02) = 0.054% HB3 SER 49 - QG2 ILE 101 13.44 +/- 3.51 5.062% * 0.1216% (0.18 0.02 0.02) = 0.049% HA LYS+ 108 - QG2 ILE 101 13.39 +/- 2.97 1.611% * 0.3373% (0.49 0.02 0.02) = 0.044% HA2 GLY 114 - QG2 ILE 101 13.33 +/- 3.39 1.433% * 0.2589% (0.37 0.02 0.02) = 0.030% HA HIS+ 8 - QG2 ILE 101 15.89 +/- 3.58 0.937% * 0.3373% (0.49 0.02 0.02) = 0.025% HA LYS+ 110 - QG2 ILE 101 13.69 +/- 3.11 2.294% * 0.1338% (0.19 0.02 0.02) = 0.025% HA HIS+ 4 - QG2 ILE 101 16.30 +/- 3.86 0.709% * 0.2978% (0.43 0.02 0.02) = 0.017% HA ALA 42 - QG2 ILE 101 14.10 +/- 3.34 1.118% * 0.1466% (0.21 0.02 0.02) = 0.013% HA GLU- 12 - QG2 ILE 101 15.03 +/- 4.31 1.203% * 0.1101% (0.16 0.02 0.02) = 0.011% HA ALA 11 - QG2 ILE 101 15.68 +/- 4.04 1.196% * 0.0624% (0.09 0.02 0.02) = 0.006% HA LYS+ 44 - QG2 ILE 101 12.40 +/- 2.93 1.328% * 0.0490% (0.07 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 760 (4.15, 0.67, 17.97 ppm): 5 chemical-shift based assignments, quality = 0.173, support = 1.87, residual support = 2.19: HA ASN 89 - QG2 ILE 101 8.00 +/- 1.81 32.309% * 51.6603% (0.19 1.00 2.20 2.94) = 66.542% kept HB2 SER 88 - QG2 ILE 101 10.34 +/- 2.37 17.617% * 28.0759% (0.16 1.00 1.40 0.46) = 19.719% kept HA2 GLY 71 - QG2 ILE 101 10.89 +/- 1.90 17.250% * 16.5865% (0.12 1.00 1.14 1.28) = 11.407% kept HD2 PRO 59 - QG2 ILE 101 12.44 +/- 4.12 20.460% * 1.6125% (0.08 1.00 0.16 0.13) = 1.315% kept T HA LYS+ 44 - QG2 ILE 101 12.40 +/- 2.93 12.364% * 2.0649% (0.08 10.00 0.02 0.02) = 1.018% kept Distance limit 5.50 A violated in 10 structures by 1.38 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 = 0.168, support = 1.15, residual support = 1.53: T HA1 GLY 71 - QG2 ILE 101 10.23 +/- 1.97 9.279% * 89.5809% (0.19 10.00 0.96 1.28) = 82.241% kept HA ASN 89 - QG2 ILE 101 8.00 +/- 1.81 18.818% * 8.6943% (0.08 1.00 2.20 2.94) = 16.187% kept T HA ILE 48 - QG2 ILE 101 11.40 +/- 2.85 10.255% * 0.4992% (0.05 10.00 0.02 0.02) = 0.507% kept T HA VAL 62 - QG2 ILE 101 13.82 +/- 3.09 4.712% * 0.8099% (0.08 10.00 0.02 0.02) = 0.378% kept HA VAL 80 - QG2 ILE 101 8.01 +/- 1.55 19.047% * 0.1767% (0.18 1.00 0.02 0.02) = 0.333% kept HD3 PRO 31 - QG2 ILE 101 9.09 +/- 2.40 16.369% * 0.1819% (0.18 1.00 0.02 0.02) = 0.295% kept HB2 SER 69 - QG2 ILE 101 10.95 +/- 3.38 12.723% * 0.0267% (0.03 1.00 0.02 0.02) = 0.034% HB THR 79 - QG2 ILE 101 10.50 +/- 1.88 8.796% * 0.0304% (0.03 1.00 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 4 structures by 0.57 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): 7 chemical-shift based assignments, quality = 0.376, support = 0.723, residual support = 7.78: HB VAL 99 - QG2 ILE 100 4.62 +/- 0.89 39.809% * 53.5525% (0.24 0.94 10.63) = 73.111% kept HB3 MET 97 - QG2 ILE 100 7.18 +/- 2.08 21.282% * 30.5389% (0.75 0.17 0.02) = 22.288% kept HB3 ARG+ 22 - QG2 ILE 100 7.54 +/- 2.80 20.787% * 3.2986% (0.69 0.02 0.02) = 2.351% kept HG3 ARG+ 84 - QG2 ILE 100 12.58 +/- 3.61 11.641% * 4.0830% (0.86 0.02 0.02) = 1.630% kept HB3 MET 126 - QG2 ILE 100 16.70 +/- 6.58 2.752% * 3.2986% (0.69 0.02 0.02) = 0.311% kept HB2 HIS+ 8 - QG2 ILE 100 15.21 +/- 4.12 1.608% * 4.0830% (0.86 0.02 0.02) = 0.225% kept HD3 LYS+ 55 - QG2 ILE 100 14.23 +/- 3.21 2.122% * 1.1454% (0.24 0.02 0.02) = 0.083% Distance limit 4.82 A violated in 0 structures by 0.01 A, kept. Peak 782 (1.63, 0.71, 17.86 ppm): 13 chemical-shift based assignments, quality = 0.552, support = 3.11, residual support = 36.7: O HG12 ILE 101 - QG2 ILE 101 2.71 +/- 0.47 46.568% * 90.1207% (0.55 10.0 1.00 3.15 37.32) = 97.458% kept HB ILE 100 - QG2 ILE 101 4.55 +/- 0.82 13.441% * 7.6354% (0.55 1.0 1.00 1.69 12.50) = 2.383% kept HB3 MET 97 - QG2 ILE 101 8.02 +/- 1.50 2.798% * 1.6216% (0.24 1.0 1.00 0.83 0.02) = 0.105% kept HB2 LEU 67 - QG2 ILE 101 10.95 +/- 3.30 8.712% * 0.0901% (0.55 1.0 1.00 0.02 0.02) = 0.018% HB3 ARG+ 22 - QG2 ILE 101 8.95 +/- 4.28 15.743% * 0.0464% (0.28 1.0 1.00 0.02 0.02) = 0.017% T HB2 HIS+ 8 - QG2 ILE 101 16.39 +/- 3.81 1.356% * 0.2121% (0.13 1.0 10.00 0.02 0.02) = 0.007% HG LEU 23 - QG2 ILE 101 10.04 +/- 2.14 2.305% * 0.0934% (0.57 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 78 - QG2 ILE 101 9.83 +/- 2.19 1.898% * 0.0654% (0.40 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 17 - QG2 ILE 101 11.43 +/- 3.48 2.378% * 0.0189% (0.12 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - QG2 ILE 101 9.39 +/- 1.93 2.019% * 0.0212% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QG2 ILE 101 13.84 +/- 3.47 1.169% * 0.0325% (0.20 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 110 - QG2 ILE 101 13.54 +/- 3.19 0.829% * 0.0294% (0.18 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - QG2 ILE 101 12.68 +/- 2.63 0.784% * 0.0129% (0.08 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 786 (1.40, 0.86, 17.83 ppm): 12 chemical-shift based assignments, quality = 0.431, support = 3.65, residual support = 14.6: T HG LEU 74 - QG2 ILE 100 5.45 +/- 2.12 24.826% * 90.5589% (0.40 10.00 3.90 15.76) = 92.025% kept HD3 LYS+ 20 - QG2 ILE 100 6.19 +/- 2.79 23.386% * 7.5840% (0.80 1.00 0.84 1.27) = 7.260% kept HB2 LYS+ 20 - QG2 ILE 100 6.46 +/- 2.13 15.965% * 0.8411% (0.30 1.00 0.25 1.27) = 0.550% kept QB ALA 42 - QG2 ILE 100 10.77 +/- 3.64 7.584% * 0.2077% (0.93 1.00 0.02 0.02) = 0.064% HD3 LYS+ 44 - QG2 ILE 100 13.09 +/- 4.61 7.162% * 0.1132% (0.50 1.00 0.02 0.02) = 0.033% QG2 THR 38 - QG2 ILE 100 11.28 +/- 3.22 2.727% * 0.1987% (0.89 1.00 0.02 0.02) = 0.022% QG2 THR 39 - QG2 ILE 100 11.82 +/- 3.73 6.553% * 0.0537% (0.24 1.00 0.02 0.02) = 0.014% QB ALA 37 - QG2 ILE 100 15.19 +/- 2.99 0.995% * 0.1987% (0.89 1.00 0.02 0.02) = 0.008% HG3 LYS+ 108 - QG2 ILE 100 15.21 +/- 2.51 1.618% * 0.1132% (0.50 1.00 0.02 0.02) = 0.007% HD3 LYS+ 113 - QG2 ILE 100 15.31 +/- 4.82 2.955% * 0.0537% (0.24 1.00 0.02 0.02) = 0.006% HG2 LYS+ 78 - QG2 ILE 100 13.02 +/- 3.31 4.509% * 0.0291% (0.13 1.00 0.02 0.02) = 0.005% HG3 LYS+ 55 - QG2 ILE 100 13.59 +/- 3.14 1.720% * 0.0479% (0.21 1.00 0.02 0.02) = 0.003% Distance limit 5.36 A violated in 2 structures by 0.27 A, kept. Peak 789 (1.29, 0.72, 17.82 ppm): 6 chemical-shift based assignments, quality = 0.32, support = 7.2, residual support = 32.9: T HG LEU 74 - QG2 ILE 101 3.44 +/- 1.21 40.926% * 86.2436% (0.32 10.00 7.79 33.19) = 89.757% kept HB3 LEU 74 - QG2 ILE 101 3.72 +/- 1.38 36.868% * 10.0143% (0.35 1.00 2.12 33.19) = 9.389% kept QB ALA 103 - QG2 ILE 101 6.08 +/- 0.82 9.266% * 3.4830% (0.18 1.00 1.43 1.23) = 0.821% kept HB2 LYS+ 55 - QG2 ILE 101 13.71 +/- 4.86 8.269% * 0.1179% (0.43 1.00 0.02 0.02) = 0.025% QG2 THR 46 - QG2 ILE 101 11.58 +/- 2.45 2.722% * 0.1118% (0.41 1.00 0.02 0.02) = 0.008% HG2 LYS+ 32 - QG2 ILE 101 12.18 +/- 2.76 1.949% * 0.0295% (0.11 1.00 0.02 0.02) = 0.001% Distance limit 5.33 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 = 0.211, support = 2.87, residual support = 17.3: O T HB3 SER 88 - HA SER 88 2.80 +/- 0.19 50.364% * 24.8173% (0.17 10.0 10.00 2.74 19.47) = 59.777% kept T HA ASN 89 - HA SER 88 4.60 +/- 0.24 11.865% * 40.3536% (0.27 1.0 10.00 4.21 21.23) = 22.899% kept T HB2 SER 85 - HA SER 88 6.33 +/- 1.79 10.336% * 30.6246% (0.28 1.0 10.00 1.48 0.40) = 15.138% kept HA VAL 87 - HA SER 88 4.49 +/- 0.18 12.809% * 3.5343% (0.20 1.0 1.00 2.35 35.28) = 2.165% kept HD2 PRO 86 - HA SER 88 7.16 +/- 0.86 3.245% * 0.0405% (0.27 1.0 1.00 0.02 2.28) = 0.006% HD2 PRO 116 - HA SER 88 9.65 +/- 2.86 2.380% * 0.0423% (0.29 1.0 1.00 0.02 0.02) = 0.005% T HA VAL 125 - HA SER 88 20.55 +/- 5.42 0.225% * 0.4345% (0.30 1.0 10.00 0.02 0.02) = 0.005% HD3 PRO 86 - HA SER 88 5.75 +/- 1.29 7.331% * 0.0087% (0.06 1.0 1.00 0.02 2.28) = 0.003% T HB3 SER 77 - HA SER 88 16.65 +/- 2.63 0.351% * 0.0966% (0.07 1.0 10.00 0.02 0.02) = 0.002% HA LYS+ 44 - HA SER 88 16.42 +/- 3.94 0.434% * 0.0308% (0.21 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HA SER 88 15.83 +/- 3.39 0.660% * 0.0169% (0.12 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.82 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 = 0.353, support = 0.773, residual support = 0.198: QB ALA 91 - HA SER 88 5.79 +/- 1.68 26.402% * 21.4685% (0.39 0.75 0.33) = 46.644% kept HB3 LYS+ 20 - HA SER 88 10.30 +/- 3.47 8.087% * 28.8344% (0.42 0.94 0.02) = 19.190% kept HG13 ILE 19 - HA SER 88 10.66 +/- 3.91 9.182% * 22.0987% (0.30 1.01 0.21) = 16.698% kept HG3 LYS+ 20 - HA SER 88 10.59 +/- 3.71 9.980% * 6.9078% (0.18 0.53 0.02) = 5.673% kept HB2 LYS+ 20 - HA SER 88 10.40 +/- 3.08 7.134% * 8.9029% (0.32 0.38 0.02) = 5.226% kept HG LEU 74 - HA SER 88 9.93 +/- 1.79 7.052% * 7.3533% (0.23 0.45 0.02) = 4.267% kept HD3 LYS+ 20 - HA SER 88 11.09 +/- 2.96 7.279% * 2.7296% (0.10 0.38 0.02) = 1.635% kept QG2 THR 39 - HA SER 88 14.49 +/- 4.69 6.809% * 0.5112% (0.35 0.02 0.02) = 0.286% kept HG3 ARG+ 22 - HA SER 88 15.19 +/- 4.33 5.170% * 0.4635% (0.32 0.02 0.02) = 0.197% kept HB2 LEU 17 - HA SER 88 11.35 +/- 5.75 11.670% * 0.1263% (0.09 0.02 0.02) = 0.121% kept HG2 LYS+ 78 - HA SER 88 18.77 +/- 2.74 1.235% * 0.6039% (0.41 0.02 0.02) = 0.061% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 824 (0.89, 4.38, 59.13 ppm): 14 chemical-shift based assignments, quality = 0.275, support = 3.81, residual support = 19.3: QG2 VAL 105 - HA SER 88 5.71 +/- 2.71 23.381% * 41.4914% (0.32 3.41 7.81) = 46.936% kept QG2 VAL 87 - HA SER 88 4.70 +/- 0.69 20.509% * 44.7542% (0.26 4.63 35.28) = 44.408% kept QD1 LEU 90 - HA SER 88 5.43 +/- 1.94 20.450% * 7.6603% (0.11 1.93 0.25) = 7.579% kept HG LEU 74 - HA SER 88 9.93 +/- 1.79 4.008% * 3.7495% (0.22 0.45 0.02) = 0.727% kept QG1 VAL 47 - HA SER 88 13.04 +/- 3.94 6.322% * 0.2313% (0.31 0.02 0.02) = 0.071% HG13 ILE 68 - HA SER 88 11.78 +/- 3.75 6.364% * 0.1803% (0.24 0.02 0.02) = 0.056% QG1 VAL 40 - HA SER 88 14.54 +/- 5.13 4.192% * 0.2661% (0.35 0.02 0.02) = 0.054% QG1 VAL 122 - HA SER 88 13.90 +/- 3.37 3.072% * 0.3122% (0.41 0.02 0.02) = 0.046% QG1 VAL 80 - HA SER 88 11.81 +/- 2.56 2.378% * 0.3178% (0.42 0.02 0.02) = 0.037% QG2 VAL 47 - HA SER 88 13.24 +/- 3.59 2.549% * 0.2857% (0.38 0.02 0.02) = 0.035% QD1 LEU 67 - HA SER 88 12.91 +/- 3.26 2.095% * 0.2061% (0.27 0.02 0.02) = 0.021% QG2 ILE 100 - HA SER 88 11.50 +/- 2.52 2.868% * 0.0886% (0.12 0.02 0.20) = 0.012% QG2 VAL 122 - HA SER 88 14.26 +/- 2.81 1.291% * 0.1803% (0.24 0.02 0.02) = 0.011% QG2 VAL 125 - HA SER 88 17.81 +/- 4.55 0.523% * 0.2763% (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 = 0.77, support = 3.87, residual support = 12.8: HN GLY 30 - QG2 ILE 29 2.90 +/- 0.90 64.611% * 57.7845% (0.83 3.87 12.80) = 72.327% kept HN GLY 30 - HG12 ILE 29 4.27 +/- 0.77 34.278% * 41.6636% (0.60 3.87 12.80) = 27.667% kept HN THR 79 - QG2 ILE 29 17.20 +/- 3.06 0.769% * 0.3205% (0.90 0.02 0.02) = 0.005% HN THR 79 - HG12 ILE 29 20.35 +/- 3.79 0.341% * 0.2314% (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): 6 chemical-shift based assignments, quality = 0.119, support = 3.7, residual support = 19.6: O HN LYS+ 63 - HA LYS+ 63 2.69 +/- 0.15 85.105% * 99.5316% (0.12 10.0 3.70 19.57) = 99.978% kept HD22 ASN 89 - HA LYS+ 63 20.48 +/- 5.88 12.241% * 0.1323% (0.16 1.0 0.02 0.02) = 0.019% HD22 ASN 89 - HA ARG+ 53 19.84 +/- 5.76 1.015% * 0.1000% (0.12 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HA ARG+ 53 15.68 +/- 3.80 0.988% * 0.0752% (0.09 1.0 0.02 0.02) = 0.001% HN THR 38 - HA LYS+ 63 17.80 +/- 3.58 0.463% * 0.0917% (0.11 1.0 0.02 0.02) = 0.001% HN THR 38 - HA ARG+ 53 23.54 +/- 4.42 0.187% * 0.0693% (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): 6 chemical-shift based assignments, quality = 0.78, support = 2.89, residual support = 27.3: QD PHE 21 - QG2 ILE 29 3.04 +/- 1.58 49.894% * 33.9626% (0.83 2.77 30.52) = 56.696% kept QD PHE 21 - HG12 ILE 29 4.17 +/- 1.21 27.744% * 34.8877% (0.63 3.72 30.52) = 32.384% kept HD22 ASN 15 - QG2 ILE 29 11.70 +/- 5.71 19.130% * 15.0397% (0.98 1.03 0.81) = 9.626% kept HD22 ASN 15 - HG12 ILE 29 14.23 +/- 6.55 2.443% * 15.7747% (0.75 1.42 0.81) = 1.289% kept HD21 ASN 119 - QG2 ILE 29 16.61 +/- 3.75 0.467% * 0.1900% (0.64 0.02 0.02) = 0.003% HD21 ASN 119 - HG12 ILE 29 19.67 +/- 4.55 0.322% * 0.1454% (0.49 0.02 0.02) = 0.002% 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 = 0.898, support = 5.29, residual support = 82.5: O T HA ILE 29 - QG2 ILE 29 2.51 +/- 0.43 52.570% * 56.1116% (0.98 10.0 10.00 5.41 82.53) = 65.799% kept O T HA ILE 29 - HG12 ILE 29 3.12 +/- 0.65 36.621% * 41.8291% (0.73 10.0 10.00 5.06 82.53) = 34.169% kept T HB THR 61 - QG2 ILE 29 8.99 +/- 2.95 3.677% * 0.0991% (0.17 1.0 10.00 0.02 0.02) = 0.008% T HA VAL 73 - QG2 ILE 29 12.02 +/- 2.16 0.655% * 0.4874% (0.85 1.0 10.00 0.02 0.02) = 0.007% HA ASN 89 - QG2 ILE 29 10.75 +/- 2.28 0.801% * 0.3535% (0.84 1.0 1.00 0.15 0.02) = 0.006% T HA VAL 73 - HG12 ILE 29 14.55 +/- 2.76 0.336% * 0.3633% (0.64 1.0 10.00 0.02 0.02) = 0.003% T HB THR 61 - HG12 ILE 29 11.32 +/- 3.39 1.287% * 0.0739% (0.13 1.0 10.00 0.02 0.02) = 0.002% T HA VAL 94 - QG2 ILE 29 12.78 +/- 1.46 0.444% * 0.1260% (0.22 1.0 10.00 0.02 0.02) = 0.001% HA PRO 104 - QG2 ILE 29 11.42 +/- 2.66 0.987% * 0.0453% (0.79 1.0 1.00 0.02 0.02) = 0.001% T HA THR 106 - QG2 ILE 29 14.92 +/- 1.96 0.276% * 0.1260% (0.22 1.0 10.00 0.02 0.02) = 0.001% T HA VAL 94 - HG12 ILE 29 15.96 +/- 1.92 0.219% * 0.0940% (0.16 1.0 10.00 0.02 0.02) = 0.000% HA PRO 112 - QG2 ILE 29 16.02 +/- 3.74 0.323% * 0.0536% (0.94 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG12 ILE 29 13.31 +/- 2.89 0.430% * 0.0356% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HG12 ILE 29 14.20 +/- 3.06 0.422% * 0.0338% (0.59 1.0 1.00 0.02 0.02) = 0.000% T HA THR 106 - HG12 ILE 29 18.39 +/- 2.39 0.135% * 0.0940% (0.16 1.0 10.00 0.02 0.02) = 0.000% HA LEU 90 - QG2 ILE 29 12.84 +/- 2.52 0.442% * 0.0193% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HG12 ILE 29 19.13 +/- 4.18 0.148% * 0.0399% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA LEU 90 - HG12 ILE 29 15.80 +/- 2.98 0.228% * 0.0144% (0.25 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 851 (4.10, 1.48, 17.39 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 2.22, residual support = 14.1: O T HA ALA 70 - QB ALA 70 2.13 +/- 0.01 82.634% * 99.2596% (0.75 10.0 10.00 2.22 14.14) = 99.982% kept HA LYS+ 44 - QB ALA 70 9.37 +/- 2.98 8.425% * 0.0731% (0.56 1.0 1.00 0.02 0.02) = 0.008% HA ASN 89 - QB ALA 70 9.75 +/- 2.97 2.603% * 0.1101% (0.84 1.0 1.00 0.02 0.02) = 0.003% HA THR 46 - QB ALA 70 13.09 +/- 2.86 2.086% * 0.0924% (0.70 1.0 1.00 0.02 0.02) = 0.002% HA VAL 105 - QB ALA 70 10.47 +/- 2.94 1.508% * 0.1097% (0.83 1.0 1.00 0.02 0.02) = 0.002% HB THR 106 - QB ALA 70 11.90 +/- 3.99 1.621% * 0.0671% (0.51 1.0 1.00 0.02 0.02) = 0.001% T HA LYS+ 63 - QB ALA 70 14.30 +/- 1.70 0.328% * 0.2190% (0.17 1.0 10.00 0.02 0.02) = 0.001% HA ARG+ 53 - QB ALA 70 19.27 +/- 3.95 0.338% * 0.0539% (0.41 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QB ALA 70 15.39 +/- 3.07 0.456% * 0.0150% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.92 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 = 0.826, support = 3.61, residual support = 24.9: HB3 ASP- 28 - QG2 ILE 29 5.21 +/- 0.86 31.437% * 40.6072% (0.98 3.64 29.09) = 49.243% kept HB3 ASP- 28 - HG12 ILE 29 5.97 +/- 1.00 22.405% * 38.1511% (0.71 4.71 29.09) = 32.972% kept HA1 GLY 58 - QG2 ILE 29 6.20 +/- 3.09 29.677% * 10.2287% (0.68 1.32 5.51) = 11.709% kept HA1 GLY 58 - HG12 ILE 29 7.81 +/- 3.59 14.774% * 10.6380% (0.49 1.89 5.51) = 6.063% kept HB2 LYS+ 78 - QG2 ILE 29 16.96 +/- 3.28 1.029% * 0.2173% (0.95 0.02 0.02) = 0.009% HB2 LYS+ 78 - HG12 ILE 29 20.09 +/- 3.90 0.678% * 0.1578% (0.69 0.02 0.02) = 0.004% 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 = 0.843, support = 5.17, residual support = 81.6: O T HB ILE 29 - QG2 ILE 29 2.10 +/- 0.01 40.826% * 55.9866% (0.92 10.0 10.00 5.09 82.53) = 71.643% kept O T HB ILE 29 - HG12 ILE 29 2.62 +/- 0.25 22.454% * 38.5753% (0.64 10.0 10.00 5.58 82.53) = 27.149% kept HB2 LEU 23 - QG2 ILE 29 5.87 +/- 1.53 9.809% * 2.3349% (1.00 1.0 1.00 0.77 11.29) = 0.718% kept HB2 LEU 23 - HG12 ILE 29 6.25 +/- 2.50 5.058% * 1.6834% (0.69 1.0 1.00 0.81 11.29) = 0.267% kept HG3 PRO 31 - QG2 ILE 29 6.24 +/- 1.88 9.471% * 0.7109% (0.20 1.0 1.00 1.18 0.16) = 0.211% kept HB3 GLU- 54 - QG2 ILE 29 9.50 +/- 2.82 2.003% * 0.0392% (0.65 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 56 - QG2 ILE 29 9.37 +/- 2.37 0.879% * 0.0601% (0.99 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - QG2 ILE 29 12.55 +/- 3.45 0.745% * 0.0526% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - QG2 ILE 29 9.78 +/- 2.75 0.846% * 0.0417% (0.69 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - HG12 ILE 29 15.49 +/- 3.86 0.740% * 0.0362% (0.60 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - QG2 ILE 29 8.87 +/- 2.18 1.523% * 0.0135% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - HG12 ILE 29 12.17 +/- 3.56 0.674% * 0.0287% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HG12 ILE 29 11.61 +/- 2.65 0.457% * 0.0414% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QG2 ILE 29 14.42 +/- 2.40 0.222% * 0.0601% (0.99 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 29 15.64 +/- 4.28 0.340% * 0.0368% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 ILE 29 13.09 +/- 3.33 0.297% * 0.0417% (0.69 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HG12 ILE 29 8.03 +/- 1.67 1.127% * 0.0083% (0.14 1.0 1.00 0.02 0.16) = 0.000% HB2 GLU- 75 - QG2 ILE 29 13.32 +/- 3.43 0.400% * 0.0228% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG12 ILE 29 12.16 +/- 2.45 0.327% * 0.0270% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG12 ILE 29 15.65 +/- 4.19 0.306% * 0.0287% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - QG2 ILE 29 14.87 +/- 3.75 0.252% * 0.0295% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HG12 ILE 29 11.25 +/- 2.50 0.552% * 0.0093% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HG12 ILE 29 18.15 +/- 2.73 0.109% * 0.0414% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG12 ILE 29 17.90 +/- 4.35 0.162% * 0.0203% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG12 ILE 29 18.83 +/- 4.91 0.121% * 0.0253% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HG12 ILE 29 15.86 +/- 3.96 0.169% * 0.0157% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QG2 ILE 29 19.14 +/- 3.98 0.085% * 0.0169% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG12 ILE 29 23.05 +/- 4.78 0.047% * 0.0116% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.79, 4.09, 58.63 ppm): 28 chemical-shift based assignments, quality = 0.264, support = 2.23, residual support = 18.3: O HB3 LYS+ 63 - HA LYS+ 63 2.94 +/- 0.14 43.028% * 76.7059% (0.32 10.0 1.93 19.57) = 77.367% kept O HB3 ARG+ 53 - HA ARG+ 53 2.92 +/- 0.20 43.786% * 22.0357% (0.09 10.0 3.26 14.13) = 22.617% kept HB3 LYS+ 44 - HA LYS+ 63 10.26 +/- 3.07 2.885% * 0.0726% (0.29 1.0 0.02 0.02) = 0.005% HB3 HIS+ 7 - HA ARG+ 53 21.19 +/- 8.31 2.324% * 0.0490% (0.20 1.0 0.02 0.02) = 0.003% HG2 PRO 31 - HA LYS+ 63 13.39 +/- 3.03 0.725% * 0.0726% (0.29 1.0 0.02 0.02) = 0.001% HB3 LYS+ 63 - HA ARG+ 53 16.68 +/- 4.12 0.756% * 0.0482% (0.19 1.0 0.02 0.02) = 0.001% HB3 HIS+ 7 - HA LYS+ 63 23.76 +/- 5.82 0.342% * 0.0808% (0.32 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HA LYS+ 63 16.32 +/- 4.60 0.733% * 0.0363% (0.14 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HA ARG+ 53 26.79 +/- 8.22 0.523% * 0.0482% (0.19 1.0 0.02 0.02) = 0.001% HB3 LYS+ 44 - HA ARG+ 53 17.60 +/- 3.53 0.465% * 0.0441% (0.18 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA ARG+ 53 24.63 +/- 8.44 0.412% * 0.0487% (0.19 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA LYS+ 63 17.98 +/- 4.48 0.617% * 0.0276% (0.11 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA ARG+ 53 23.99 +/- 6.34 0.316% * 0.0474% (0.19 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HA LYS+ 63 22.17 +/- 4.41 0.186% * 0.0702% (0.28 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HA ARG+ 53 23.84 +/- 6.43 0.237% * 0.0487% (0.19 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA LYS+ 63 23.36 +/- 5.22 0.144% * 0.0781% (0.31 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HA LYS+ 63 23.37 +/- 5.05 0.134% * 0.0803% (0.32 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA LYS+ 63 24.36 +/- 4.96 0.131% * 0.0803% (0.32 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HA ARG+ 53 17.61 +/- 2.50 0.237% * 0.0441% (0.18 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA LYS+ 63 26.28 +/- 4.79 0.120% * 0.0794% (0.32 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HA ARG+ 53 25.81 +/- 8.09 0.427% * 0.0220% (0.09 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HA LYS+ 63 19.54 +/- 4.28 0.226% * 0.0363% (0.14 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HA ARG+ 53 22.92 +/- 5.38 0.174% * 0.0426% (0.17 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HA LYS+ 63 25.21 +/- 5.02 0.153% * 0.0363% (0.14 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA ARG+ 53 22.68 +/- 4.95 0.329% * 0.0168% (0.07 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HA ARG+ 53 20.20 +/- 4.40 0.246% * 0.0220% (0.09 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 63 23.82 +/- 5.87 0.147% * 0.0160% (0.06 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA ARG+ 53 24.48 +/- 6.81 0.199% * 0.0097% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.74, 0.95, 17.40 ppm): 12 chemical-shift based assignments, quality = 0.596, support = 1.66, residual support = 2.79: HB ILE 48 - QG2 ILE 29 5.61 +/- 2.93 21.054% * 32.2756% (0.60 2.16 3.35) = 38.703% kept HB3 GLU- 50 - QG2 ILE 29 5.82 +/- 2.74 21.231% * 20.7594% (0.92 0.91 2.73) = 25.103% kept HB ILE 48 - HG12 ILE 29 7.38 +/- 2.85 14.499% * 17.7603% (0.29 2.42 3.35) = 14.666% kept HB3 GLU- 50 - HG12 ILE 29 6.76 +/- 2.96 13.574% * 14.2261% (0.45 1.26 2.73) = 10.998% kept HB2 GLN 16 - QG2 ILE 29 9.02 +/- 3.58 16.628% * 10.0930% (0.42 0.97 0.10) = 9.559% kept HB2 GLN 16 - HG12 ILE 29 11.13 +/- 4.09 3.822% * 4.1997% (0.20 0.82 0.10) = 0.914% kept HB2 HIS+ 7 - QG2 ILE 29 13.42 +/- 4.38 1.778% * 0.1577% (0.32 0.02 0.02) = 0.016% HB2 ARG+ 84 - QG2 ILE 29 16.15 +/- 4.17 1.554% * 0.1286% (0.26 0.02 0.02) = 0.011% HB VAL 94 - QG2 ILE 29 11.92 +/- 1.25 1.073% * 0.1736% (0.35 0.02 0.02) = 0.011% HB2 ARG+ 84 - HG12 ILE 29 19.19 +/- 5.21 2.482% * 0.0632% (0.13 0.02 0.02) = 0.009% HB2 HIS+ 7 - HG12 ILE 29 16.14 +/- 5.44 1.682% * 0.0775% (0.16 0.02 0.02) = 0.007% HB VAL 94 - HG12 ILE 29 14.77 +/- 1.94 0.622% * 0.0853% (0.17 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 910 (1.58, 0.95, 17.36 ppm): 24 chemical-shift based assignments, quality = 0.17, support = 4.44, residual support = 77.7: O HG13 ILE 29 - HG12 ILE 29 1.75 +/- 0.00 60.217% * 12.4219% (0.11 10.0 1.00 4.44 82.53) = 54.984% kept O HG13 ILE 29 - QG2 ILE 29 2.50 +/- 0.37 24.134% * 22.0643% (0.19 10.0 1.00 5.04 82.53) = 39.142% kept T HD3 LYS+ 60 - QG2 ILE 29 8.71 +/- 2.84 1.941% * 12.4171% (0.67 1.0 10.00 0.32 0.10) = 1.772% kept T HG LEU 17 - QG2 ILE 29 10.21 +/- 3.17 1.018% * 23.4278% (0.74 1.0 10.00 0.55 0.12) = 1.753% kept T HD3 LYS+ 60 - HG12 ILE 29 10.73 +/- 3.77 1.945% * 9.4050% (0.38 1.0 10.00 0.44 0.10) = 1.345% kept T HG LEU 17 - HG12 ILE 29 12.57 +/- 3.49 0.525% * 16.8236% (0.42 1.0 10.00 0.70 0.12) = 0.649% kept HG3 LYS+ 60 - QG2 ILE 29 9.35 +/- 2.97 1.399% * 2.0314% (0.81 1.0 1.00 0.44 0.10) = 0.209% kept HG3 LYS+ 60 - HG12 ILE 29 11.57 +/- 3.90 1.956% * 0.8501% (0.46 1.0 1.00 0.32 0.10) = 0.122% kept HB ILE 19 - QG2 ILE 29 7.96 +/- 1.74 1.331% * 0.0893% (0.78 1.0 1.00 0.02 0.02) = 0.009% HB3 LYS+ 32 - QG2 ILE 29 8.59 +/- 1.18 0.626% * 0.0967% (0.84 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 32 - QG2 ILE 29 8.54 +/- 1.63 0.784% * 0.0418% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB ILE 19 - HG12 ILE 29 10.06 +/- 2.06 0.529% * 0.0503% (0.44 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 17 - QG2 ILE 29 10.36 +/- 2.80 0.651% * 0.0310% (0.27 1.0 1.00 0.02 0.12) = 0.001% HB3 LYS+ 32 - HG12 ILE 29 10.97 +/- 1.84 0.343% * 0.0544% (0.47 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - HG12 ILE 29 10.94 +/- 2.32 0.514% * 0.0236% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 17 - HG12 ILE 29 12.62 +/- 3.33 0.658% * 0.0175% (0.15 1.0 1.00 0.02 0.12) = 0.001% HB3 LEU 9 - QG2 ILE 29 12.43 +/- 3.10 0.350% * 0.0310% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - QG2 ILE 29 13.14 +/- 2.66 0.216% * 0.0310% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 ILE 29 16.26 +/- 4.70 0.281% * 0.0195% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 29 16.51 +/- 4.28 0.178% * 0.0172% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - HG12 ILE 29 14.80 +/- 3.06 0.145% * 0.0175% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HG12 ILE 29 16.10 +/- 2.98 0.107% * 0.0175% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG12 ILE 29 19.77 +/- 5.10 0.086% * 0.0110% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG12 ILE 29 20.10 +/- 4.61 0.066% * 0.0097% (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): 7 chemical-shift based assignments, quality = 0.222, support = 0.02, residual support = 0.02: T QB ALA 70 - HA LYS+ 63 14.30 +/- 1.70 19.480% * 52.9662% (0.18 10.00 0.02 0.02) = 63.280% kept HG LEU 43 - HA LYS+ 63 12.93 +/- 2.64 27.552% * 7.1656% (0.24 1.00 0.02 0.02) = 12.108% kept HG3 LYS+ 72 - HA LYS+ 63 18.09 +/- 4.74 13.640% * 10.5952% (0.35 1.00 0.02 0.02) = 8.863% kept HB2 LYS+ 72 - HA LYS+ 63 17.82 +/- 3.94 10.911% * 11.4014% (0.38 1.00 0.02 0.02) = 7.630% kept HD3 LYS+ 108 - HA LYS+ 63 25.55 +/- 4.38 5.354% * 11.7878% (0.39 1.00 0.02 0.02) = 3.870% kept HG LEU 9 - HA LYS+ 63 21.97 +/- 6.39 10.801% * 3.6464% (0.12 1.00 0.02 0.02) = 2.416% kept HG LEU 74 - HA LYS+ 63 17.59 +/- 3.53 12.261% * 2.4374% (0.08 1.00 0.02 0.02) = 1.833% kept Distance limit 5.50 A violated in 18 structures by 4.85 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 = 4.74, residual support = 27.7: O HN GLU- 54 - HA ARG+ 53 3.53 +/- 0.17 98.994% * 99.8851% (0.19 10.0 4.74 27.73) = 99.999% kept HN LYS+ 66 - HA ARG+ 53 17.41 +/- 2.57 1.006% * 0.1149% (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 927 (8.97, 0.02, 16.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 928 (8.61, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 929 (8.44, 4.13, 58.51 ppm): 9 chemical-shift based assignments, quality = 0.297, support = 3.62, residual support = 14.1: O HN ARG+ 53 - HA ARG+ 53 2.77 +/- 0.08 94.433% * 99.4297% (0.30 10.0 3.62 14.13) = 99.996% kept HN LEU 74 - HA ARG+ 53 20.71 +/- 4.11 1.010% * 0.1167% (0.35 1.0 0.02 0.02) = 0.001% HN HIS+ 6 - HA ARG+ 53 20.53 +/-10.06 1.858% * 0.0583% (0.17 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA ARG+ 53 24.16 +/- 8.09 0.849% * 0.0685% (0.20 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA ARG+ 53 21.10 +/- 3.95 0.484% * 0.0945% (0.28 1.0 0.02 0.02) = 0.000% HN CYS 123 - HA ARG+ 53 27.39 +/- 6.69 0.288% * 0.0945% (0.28 1.0 0.02 0.02) = 0.000% HN HIS+ 14 - HA ARG+ 53 20.49 +/- 5.85 0.395% * 0.0633% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA ARG+ 53 25.27 +/- 6.18 0.287% * 0.0488% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA ARG+ 53 22.32 +/- 5.23 0.397% * 0.0257% (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 = 0.185, support = 1.3, residual support = 6.71: HA PRO 52 - HA ARG+ 53 4.55 +/- 0.16 64.418% * 85.1973% (0.19 1.31 6.75) = 99.392% kept HD3 PRO 59 - HA ARG+ 53 11.16 +/- 2.93 9.551% * 1.3041% (0.19 0.02 0.02) = 0.226% kept HA LEU 90 - HA ARG+ 53 21.48 +/- 5.71 1.786% * 1.6989% (0.24 0.02 0.02) = 0.055% HA GLU- 56 - HA ARG+ 53 9.06 +/- 1.19 9.945% * 0.2771% (0.04 0.02 0.02) = 0.050% HA ASN 89 - HA ARG+ 53 19.64 +/- 4.89 1.736% * 1.5685% (0.22 0.02 0.02) = 0.049% HA ALA 91 - HA ARG+ 53 23.32 +/- 5.91 1.452% * 1.3725% (0.20 0.02 0.02) = 0.036% HA VAL 73 - HA ARG+ 53 21.90 +/- 4.04 1.441% * 1.2874% (0.18 0.02 0.02) = 0.034% HA THR 106 - HA ARG+ 53 24.21 +/- 5.75 0.874% * 1.7919% (0.25 0.02 0.02) = 0.028% HA VAL 65 - HA ARG+ 53 18.28 +/- 3.28 1.315% * 1.1618% (0.17 0.02 0.02) = 0.028% HA SER 85 - HA ARG+ 53 21.95 +/- 5.58 1.111% * 1.3041% (0.19 0.02 0.02) = 0.026% HA PRO 104 - HA ARG+ 53 20.34 +/- 5.23 1.472% * 0.9449% (0.13 0.02 0.02) = 0.025% HA ILE 29 - HA ARG+ 53 13.24 +/- 1.73 3.059% * 0.4478% (0.06 0.02 0.02) = 0.025% HA ARG+ 84 - HA ARG+ 53 23.48 +/- 5.60 0.834% * 1.0893% (0.15 0.02 0.02) = 0.016% HA GLU- 75 - HA ARG+ 53 21.68 +/- 4.26 1.006% * 0.5543% (0.08 0.02 0.02) = 0.010% 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): 13 chemical-shift based assignments, quality = 0.17, support = 1.7, residual support = 27.5: HB3 GLU- 54 - HA ARG+ 53 5.01 +/- 0.51 48.568% * 89.7769% (0.17 1.72 27.73) = 99.103% kept HD3 LYS+ 63 - HA ARG+ 53 17.20 +/- 5.71 16.193% * 0.7187% (0.12 0.02 0.02) = 0.265% kept HB3 MET 118 - HA ARG+ 53 23.79 +/- 6.68 9.152% * 1.2251% (0.20 0.02 0.02) = 0.255% kept HB3 GLU- 56 - HA ARG+ 53 8.88 +/- 1.45 10.771% * 0.4216% (0.07 0.02 0.02) = 0.103% kept HB2 GLU- 10 - HA ARG+ 53 21.29 +/- 7.03 3.210% * 0.9919% (0.16 0.02 0.02) = 0.072% HB3 GLN 102 - HA ARG+ 53 18.25 +/- 5.27 2.056% * 0.9919% (0.16 0.02 0.02) = 0.046% HB2 LEU 23 - HA ARG+ 53 12.19 +/- 2.43 5.142% * 0.3798% (0.06 0.02 0.02) = 0.044% HG2 GLU- 18 - HA ARG+ 53 20.14 +/- 4.48 1.374% * 1.2922% (0.21 0.02 0.02) = 0.040% HB3 GLN 16 - HA ARG+ 53 19.72 +/- 4.56 1.083% * 1.1849% (0.19 0.02 0.02) = 0.029% HB3 CYS 123 - HA ARG+ 53 28.19 +/- 6.76 0.524% * 1.3630% (0.22 0.02 0.02) = 0.016% HB3 ARG+ 84 - HA ARG+ 53 24.28 +/- 6.10 0.748% * 0.6649% (0.11 0.02 0.02) = 0.011% HG3 LYS+ 120 - HA ARG+ 53 26.96 +/- 6.78 0.669% * 0.7187% (0.12 0.02 0.02) = 0.011% HB3 PRO 35 - HA ARG+ 53 25.17 +/- 4.20 0.509% * 0.2703% (0.04 0.02 0.02) = 0.003% Distance limit 5.06 A violated in 0 structures by 0.05 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 = 0.251, support = 3.23, residual support = 33.0: T HB ILE 68 - HA LEU 43 3.94 +/- 0.99 66.356% * 86.3686% (0.24 10.00 3.27 33.47) = 98.628% kept HG LEU 74 - HA LEU 43 12.18 +/- 3.02 6.393% * 8.8267% (0.96 1.00 0.52 0.02) = 0.971% kept HB2 LEU 74 - HA LEU 43 13.24 +/- 3.02 4.355% * 3.8860% (0.78 1.00 0.28 0.02) = 0.291% kept HB3 LYS+ 66 - HA LEU 43 8.99 +/- 2.25 18.713% * 0.2647% (0.74 1.00 0.02 0.02) = 0.085% HG3 PRO 59 - HA LEU 43 13.50 +/- 2.56 2.910% * 0.3433% (0.96 1.00 0.02 0.02) = 0.017% QG2 THR 106 - HA LEU 43 16.12 +/- 2.53 1.273% * 0.3106% (0.87 1.00 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.06 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 = 3.52, residual support = 53.4: T QD1 LEU 43 - HA LEU 43 3.57 +/- 0.44 100.000% *100.0000% (0.94 10.00 3.52 53.38) = 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): 12 chemical-shift based assignments, quality = 0.378, support = 6.44, residual support = 51.5: HN SER 49 - QG2 ILE 48 2.96 +/- 0.78 63.701% * 61.3910% (0.36 7.08 56.98) = 88.456% kept HN LEU 67 - QG2 ILE 48 6.42 +/- 1.19 16.045% * 19.5429% (0.53 1.53 15.26) = 7.093% kept HN GLY 58 - QG2 ILE 48 6.87 +/- 1.65 11.261% * 17.3351% (0.46 1.56 0.02) = 4.415% kept HN ASP- 115 - QG2 ILE 48 15.29 +/- 3.72 1.398% * 0.2656% (0.55 0.02 0.02) = 0.008% HN GLN 16 - QG2 ILE 48 13.74 +/- 3.46 1.602% * 0.1733% (0.36 0.02 0.02) = 0.006% HN THR 106 - QG2 ILE 48 15.27 +/- 2.32 0.959% * 0.2826% (0.59 0.02 0.02) = 0.006% HN MET 118 - QG2 ILE 48 15.95 +/- 2.54 0.745% * 0.2452% (0.51 0.02 0.02) = 0.004% HN LYS+ 81 - QG2 ILE 48 18.47 +/- 3.76 0.692% * 0.2557% (0.53 0.02 0.02) = 0.004% HN GLU- 12 - QG2 ILE 48 16.88 +/- 2.69 0.484% * 0.2826% (0.59 0.02 0.02) = 0.003% HN HIS+ 7 - QG2 ILE 48 16.27 +/- 3.48 0.647% * 0.1373% (0.29 0.02 0.02) = 0.002% HN ASN 89 - QG2 ILE 48 13.12 +/- 2.18 1.443% * 0.0472% (0.10 0.02 0.02) = 0.002% HN VAL 94 - QG2 ILE 48 14.17 +/- 1.94 1.023% * 0.0414% (0.09 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 = 0.506, support = 6.59, residual support = 128.8: HN ILE 48 - QG2 ILE 48 2.73 +/- 0.80 60.499% * 55.8784% (0.49 6.96 149.75) = 83.955% kept HN VAL 47 - QG2 ILE 48 4.47 +/- 0.94 14.786% * 43.5614% (0.57 4.65 19.36) = 15.996% kept HZ2 TRP 51 - QG2 ILE 48 8.61 +/- 2.15 8.488% * 0.0650% (0.20 0.02 2.32) = 0.014% QE PHE 34 - QG2 ILE 48 8.60 +/- 2.05 7.058% * 0.0650% (0.20 0.02 0.02) = 0.011% HZ PHE 34 - QG2 ILE 48 9.37 +/- 2.40 6.108% * 0.0650% (0.20 0.02 0.02) = 0.010% QD PHE 34 - QG2 ILE 48 9.63 +/- 1.98 2.313% * 0.1698% (0.52 0.02 0.02) = 0.010% HN ARG+ 84 - QG2 ILE 48 16.28 +/- 3.21 0.747% * 0.1953% (0.60 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 952 (4.37, 0.72, 16.75 ppm): 16 chemical-shift based assignments, quality = 0.378, support = 0.782, residual support = 1.93: HA1 GLY 26 - QG2 ILE 48 9.88 +/- 2.67 6.015% * 46.0579% (0.40 1.14 0.41) = 37.735% kept HA2 GLY 26 - QG2 ILE 48 9.62 +/- 2.90 6.248% * 34.6105% (0.56 0.61 0.41) = 29.454% kept HB THR 61 - QG2 ILE 48 5.10 +/- 1.50 22.543% * 8.1090% (0.11 0.69 6.55) = 24.897% kept HA LYS+ 60 - QG2 ILE 48 5.61 +/- 1.71 17.317% * 1.0585% (0.52 0.02 0.02) = 2.497% kept HA ASN 57 - QG2 ILE 48 8.50 +/- 2.25 10.766% * 0.9451% (0.46 0.02 0.02) = 1.386% kept HA MET 1 - QG2 ILE 48 16.95 +/- 6.51 7.670% * 0.9451% (0.46 0.02 0.02) = 0.987% kept HA TRP 51 - QG2 ILE 48 7.49 +/- 1.26 10.615% * 0.6682% (0.33 0.02 2.32) = 0.966% kept HA THR 38 - QG2 ILE 48 12.39 +/- 1.68 2.538% * 1.1391% (0.56 0.02 0.02) = 0.394% kept HA VAL 73 - QG2 ILE 48 12.72 +/- 2.29 1.880% * 1.1803% (0.58 0.02 0.02) = 0.302% kept HB3 HIS+ 4 - QG2 ILE 48 14.73 +/- 5.66 1.873% * 1.1777% (0.57 0.02 0.02) = 0.300% kept HA HIS+ 3 - QG2 ILE 48 15.12 +/- 5.90 3.194% * 0.6682% (0.33 0.02 0.02) = 0.291% kept HA ASN 89 - QG2 ILE 48 12.59 +/- 1.88 2.129% * 0.9194% (0.45 0.02 0.02) = 0.267% kept HA LYS+ 117 - QG2 ILE 48 15.99 +/- 3.00 1.395% * 1.0585% (0.52 0.02 0.02) = 0.201% kept HA ALA 37 - QG2 ILE 48 14.63 +/- 1.67 1.231% * 0.9859% (0.48 0.02 0.02) = 0.165% kept HA SER 88 - QG2 ILE 48 13.44 +/- 2.76 2.937% * 0.2943% (0.14 0.02 0.02) = 0.118% kept HA VAL 94 - QG2 ILE 48 14.07 +/- 1.85 1.648% * 0.1821% (0.09 0.02 0.02) = 0.041% 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 = 0.352, support = 4.1, residual support = 84.0: T HA VAL 62 - QG2 ILE 48 4.33 +/- 1.12 25.822% * 71.8531% (0.58 1.0 10.00 1.03 19.75) = 50.508% kept O T HA ILE 48 - QG2 ILE 48 2.79 +/- 0.37 65.832% * 27.6005% (0.12 10.0 10.00 7.25 149.75) = 49.464% kept HB2 SER 69 - QG2 ILE 48 9.88 +/- 1.60 4.488% * 0.1466% (0.61 1.0 1.00 0.02 0.02) = 0.018% HA THR 39 - QG2 ILE 48 11.10 +/- 1.71 1.758% * 0.1269% (0.53 1.0 1.00 0.02 0.02) = 0.006% HA ASN 89 - QG2 ILE 48 12.59 +/- 1.88 1.042% * 0.0561% (0.23 1.0 1.00 0.02 0.02) = 0.002% HB THR 79 - QG2 ILE 48 19.09 +/- 3.25 0.340% * 0.1489% (0.62 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - QG2 ILE 48 16.55 +/- 3.52 0.718% * 0.0681% (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): 6 chemical-shift based assignments, quality = 0.358, support = 6.8, residual support = 149.3: O HB ILE 48 - QG2 ILE 48 2.11 +/- 0.01 93.206% * 94.2347% (0.36 10.0 6.82 149.75) = 99.706% kept HB3 GLU- 50 - QG2 ILE 48 6.37 +/- 0.99 4.711% * 5.4695% (0.64 1.0 0.65 3.58) = 0.292% kept HB2 GLN 16 - QG2 ILE 48 12.71 +/- 2.83 0.905% * 0.0611% (0.23 1.0 0.02 0.02) = 0.001% HB VAL 94 - QG2 ILE 48 13.24 +/- 1.68 0.475% * 0.0872% (0.33 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - QG2 ILE 48 16.83 +/- 3.40 0.394% * 0.0672% (0.25 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - QG2 ILE 48 16.00 +/- 3.28 0.311% * 0.0803% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.04 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 = 0.606, support = 3.93, residual support = 13.7: HB3 LEU 67 - QG2 ILE 48 5.23 +/- 2.07 63.624% * 70.6666% (0.65 1.00 4.31 15.26) = 89.705% kept T HG LEU 74 - QG2 ILE 48 10.50 +/- 2.83 17.578% * 29.0556% (0.18 10.00 0.64 0.10) = 10.190% kept QB ALA 70 - QG2 ILE 48 9.92 +/- 1.84 18.798% * 0.2778% (0.55 1.00 0.02 0.02) = 0.104% kept Distance limit 5.50 A violated in 3 structures by 0.50 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 = 6.5, residual support = 149.7: T QD1 ILE 48 - QG2 ILE 48 1.84 +/- 0.22 75.420% * 50.0000% (0.55 1.0 10.00 6.72 149.75) = 75.420% kept O T HG12 ILE 48 - QG2 ILE 48 2.87 +/- 0.31 24.580% * 50.0000% (0.55 10.0 10.00 5.81 149.75) = 24.580% kept Distance limit 4.57 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 = 3.97, residual support = 14.8: O HN GLU- 54 - HA GLU- 54 2.88 +/- 0.06 87.977% * 97.9030% (0.18 10.0 3.97 14.83) = 99.832% kept HN GLU- 54 - HA GLU- 56 6.80 +/- 0.86 7.859% * 1.8160% (0.06 1.0 1.09 0.33) = 0.165% kept HN LYS+ 66 - HA GLU- 54 16.43 +/- 3.35 0.764% * 0.1172% (0.22 1.0 0.02 0.02) = 0.001% HN LYS+ 66 - HA ASP- 82 21.74 +/- 6.03 1.253% * 0.0674% (0.12 1.0 0.02 0.02) = 0.001% HN LYS+ 66 - HA GLU- 56 13.82 +/- 3.61 1.817% * 0.0401% (0.07 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HA ASP- 82 23.08 +/- 5.90 0.330% * 0.0563% (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 967 (7.82, 4.24, 57.54 ppm): 6 chemical-shift based assignments, quality = 0.29, support = 3.11, residual support = 18.3: O HN LYS+ 55 - HA GLU- 54 3.45 +/- 0.23 90.560% * 99.7537% (0.29 10.0 3.11 18.28) = 99.993% kept HN LYS+ 63 - HA GLU- 54 14.71 +/- 4.29 4.359% * 0.1268% (0.37 1.0 0.02 0.02) = 0.006% HN ALA 93 - HA GLU- 54 22.36 +/- 5.80 0.882% * 0.0516% (0.15 1.0 0.02 0.02) = 0.001% HN ALA 93 - HA ASP- 82 13.41 +/- 3.42 2.850% * 0.0126% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HA ASP- 82 24.41 +/- 5.07 0.687% * 0.0310% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA ASP- 82 22.79 +/- 6.01 0.663% * 0.0244% (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 972 (2.51, 4.29, 57.24 ppm): 20 chemical-shift based assignments, quality = 0.161, support = 2.95, residual support = 9.24: HA1 GLY 58 - HA GLU- 56 6.44 +/- 0.99 26.862% * 83.6771% (0.16 3.04 9.53) = 96.834% kept HA1 GLY 58 - HA GLU- 75 15.82 +/- 4.47 5.107% * 10.1939% (0.12 0.49 0.02) = 2.243% kept HB3 LYS+ 81 - HA ARG+ 84 7.61 +/- 0.99 18.087% * 0.2363% (0.07 0.02 5.42) = 0.184% kept HB3 LYS+ 81 - HA SER 85 10.58 +/- 1.50 8.838% * 0.4155% (0.12 0.02 0.02) = 0.158% kept HA1 GLY 58 - HA SER 85 18.15 +/- 4.53 3.350% * 0.9186% (0.27 0.02 0.02) = 0.133% kept HB2 ASP- 115 - HA SER 85 11.95 +/- 3.66 8.059% * 0.3119% (0.09 0.02 0.02) = 0.108% kept HB2 ASP- 36 - HA SER 85 23.13 +/- 5.31 1.751% * 0.8093% (0.24 0.02 0.02) = 0.061% HB3 LYS+ 81 - HA GLU- 75 11.91 +/- 2.27 6.182% * 0.1882% (0.06 0.02 0.02) = 0.050% HA1 GLY 58 - HA ARG+ 84 19.51 +/- 4.47 2.022% * 0.5224% (0.15 0.02 0.02) = 0.046% HB2 ASP- 115 - HA GLU- 56 22.29 +/- 8.00 4.690% * 0.1869% (0.06 0.02 0.02) = 0.038% HB2 ASP- 115 - HA ARG+ 84 13.84 +/- 3.07 3.466% * 0.1774% (0.05 0.02 0.02) = 0.026% HB2 ASP- 36 - HA GLU- 56 24.15 +/- 4.97 1.074% * 0.4850% (0.14 0.02 0.02) = 0.022% HB2 ASP- 115 - HA GLU- 75 16.46 +/- 4.81 3.362% * 0.1413% (0.04 0.02 0.02) = 0.020% HB2 ASP- 36 - HA ARG+ 84 24.90 +/- 5.16 1.001% * 0.4602% (0.14 0.02 0.02) = 0.020% HG3 PRO 35 - HA SER 85 20.94 +/- 4.29 1.354% * 0.2520% (0.07 0.02 0.02) = 0.015% HB2 ASP- 36 - HA GLU- 75 22.84 +/- 3.01 0.925% * 0.3665% (0.11 0.02 0.02) = 0.015% HB3 LYS+ 81 - HA GLU- 56 24.87 +/- 6.87 0.950% * 0.2490% (0.07 0.02 0.02) = 0.010% HG3 PRO 35 - HA GLU- 56 22.80 +/- 4.70 1.242% * 0.1510% (0.04 0.02 0.02) = 0.008% HG3 PRO 35 - HA ARG+ 84 23.02 +/- 4.19 0.829% * 0.1433% (0.04 0.02 0.02) = 0.005% HG3 PRO 35 - HA GLU- 75 21.58 +/- 2.43 0.849% * 0.1141% (0.03 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.48 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 3.06 +/- 0.43 77.563% * 98.6177% (0.75 10.0 3.30 10.04) = 99.969% kept HN LYS+ 60 - HA GLU- 56 9.21 +/- 2.30 7.993% * 0.1090% (0.82 1.0 0.02 0.02) = 0.011% HN LYS+ 32 - HA GLU- 56 15.42 +/- 4.44 4.271% * 0.1061% (0.80 1.0 0.02 0.02) = 0.006% HN LYS+ 60 - HA GLU- 75 17.73 +/- 5.49 1.542% * 0.1122% (0.85 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA GLU- 75 15.88 +/- 2.93 1.420% * 0.1092% (0.83 1.0 0.02 0.02) = 0.002% HN ASN 57 - HA SER 85 19.53 +/- 5.92 1.209% * 0.1051% (0.79 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA SER 85 16.06 +/- 3.74 1.031% * 0.1131% (0.86 1.0 0.02 0.02) = 0.002% HN ASN 57 - HA GLU- 75 17.87 +/- 4.39 0.843% * 0.1015% (0.77 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA ARG+ 84 18.21 +/- 3.78 0.637% * 0.0999% (0.75 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA LYS+ 108 18.86 +/- 4.27 0.839% * 0.0726% (0.55 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA LYS+ 108 24.10 +/- 5.17 0.764% * 0.0745% (0.56 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA ARG+ 84 20.99 +/- 5.48 0.581% * 0.0928% (0.70 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA SER 85 20.28 +/- 4.07 0.395% * 0.1162% (0.88 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA LYS+ 108 23.58 +/- 6.06 0.551% * 0.0675% (0.51 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA ARG+ 84 21.49 +/- 4.61 0.362% * 0.1026% (0.78 1.0 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 977 (7.51, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.602, support = 2.19, residual support = 5.34: HE3 TRP 51 - QD1 ILE 29 4.32 +/- 1.25 77.161% * 97.8034% (0.60 2.19 5.35) = 99.751% kept HE3 TRP 51 - QG1 VAL 13 13.30 +/- 4.47 17.893% * 0.8703% (0.59 0.02 0.02) = 0.206% kept HN ASP- 82 - QD1 ILE 29 17.38 +/- 3.79 2.954% * 0.6714% (0.45 0.02 0.02) = 0.026% HN ASP- 82 - QG1 VAL 13 18.52 +/- 3.04 1.992% * 0.6549% (0.44 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 1 structures by 0.14 A, kept. Peak 980 (4.35, 0.83, 15.60 ppm): 28 chemical-shift based assignments, quality = 0.628, support = 0.726, residual support = 0.375: HA2 GLY 26 - QD1 ILE 29 5.15 +/- 2.14 16.417% * 40.4769% (0.57 0.95 0.42) = 68.265% kept HA1 GLY 26 - QD1 ILE 29 5.60 +/- 1.75 9.115% * 21.5442% (0.87 0.33 0.42) = 20.173% kept HA ASN 57 - QD1 ILE 29 8.40 +/- 2.40 4.747% * 3.5889% (0.14 0.33 0.02) = 1.750% kept HA LYS+ 60 - QD1 ILE 29 8.76 +/- 2.68 6.624% * 2.1787% (0.21 0.14 0.10) = 1.483% kept HA ASN 89 - QD1 ILE 29 11.48 +/- 2.17 1.292% * 8.3505% (0.75 0.15 0.02) = 1.109% kept HA1 GLY 26 - QG1 VAL 13 12.47 +/- 5.92 7.112% * 1.3401% (0.89 0.02 0.02) = 0.979% kept HB3 HIS+ 4 - QG1 VAL 13 12.57 +/- 3.85 3.071% * 3.0169% (0.47 0.09 0.02) = 0.952% kept HA MET 1 - QG1 VAL 13 13.79 +/- 5.52 7.557% * 1.2126% (0.81 0.02 0.02) = 0.941% kept HA HIS+ 3 - QD1 ILE 29 13.17 +/- 6.81 6.475% * 1.3792% (0.92 0.02 0.02) = 0.917% kept HA2 GLY 26 - QG1 VAL 13 12.35 +/- 5.64 6.400% * 0.8805% (0.59 0.02 0.02) = 0.579% kept HB THR 61 - QD1 ILE 29 9.42 +/- 2.67 3.789% * 1.2205% (0.81 0.02 0.02) = 0.475% kept HB3 HIS+ 4 - QD1 ILE 29 13.17 +/- 6.84 5.702% * 0.6849% (0.46 0.02 0.02) = 0.401% kept HA HIS+ 3 - QG1 VAL 13 11.85 +/- 3.95 2.459% * 1.4230% (0.95 0.02 0.02) = 0.360% kept HA MET 1 - QD1 ILE 29 15.61 +/- 6.54 2.123% * 1.1753% (0.78 0.02 0.02) = 0.256% kept HA LYS+ 117 - QG1 VAL 13 16.73 +/- 5.85 2.088% * 1.0542% (0.70 0.02 0.02) = 0.226% kept HA VAL 73 - QG1 VAL 13 12.95 +/- 2.83 1.176% * 1.4260% (0.95 0.02 0.02) = 0.172% kept HA VAL 94 - QG1 VAL 13 13.27 +/- 3.75 1.216% * 1.1625% (0.77 0.02 0.02) = 0.145% kept HA THR 38 - QD1 ILE 29 14.00 +/- 3.21 3.188% * 0.4343% (0.29 0.02 0.02) = 0.142% kept HA ASN 89 - QG1 VAL 13 12.31 +/- 3.19 1.023% * 1.1648% (0.78 0.02 0.02) = 0.122% kept HA VAL 73 - QD1 ILE 29 12.85 +/- 1.93 0.769% * 1.3822% (0.92 0.02 0.02) = 0.109% kept HA LYS+ 117 - QD1 ILE 29 14.98 +/- 4.61 0.959% * 1.0217% (0.68 0.02 0.02) = 0.101% kept HB THR 61 - QG1 VAL 13 16.95 +/- 3.73 0.725% * 1.2593% (0.84 0.02 0.02) = 0.094% HA VAL 94 - QD1 ILE 29 13.95 +/- 1.50 0.669% * 1.1267% (0.75 0.02 0.02) = 0.077% HA THR 38 - QG1 VAL 13 14.95 +/- 4.36 1.524% * 0.4481% (0.30 0.02 0.02) = 0.070% HA ALA 37 - QG1 VAL 13 15.72 +/- 5.13 2.137% * 0.2542% (0.17 0.02 0.02) = 0.056% HA ALA 37 - QD1 ILE 29 16.20 +/- 2.93 0.825% * 0.2464% (0.16 0.02 0.02) = 0.021% HA LYS+ 60 - QG1 VAL 13 16.75 +/- 3.36 0.484% * 0.3232% (0.22 0.02 0.02) = 0.016% HA ASN 57 - QG1 VAL 13 16.53 +/- 3.21 0.334% * 0.2240% (0.15 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Too many assignments. Peak unassigned. Peak 984 (3.84, 3.84, 56.96 ppm): 2 diagonal assignments: HA VAL 13 - HA VAL 13 (0.64) kept HA LYS+ 44 - HA LYS+ 44 (0.11) kept Peak 988 (3.28, 0.83, 15.62 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 0.694, residual support = 11.0: HA LEU 23 - QD1 ILE 29 4.52 +/- 1.59 49.926% * 83.5469% (0.91 0.71 11.29) = 97.216% kept HD3 ARG+ 53 - QD1 ILE 29 8.56 +/- 2.68 18.489% * 2.4227% (0.94 0.02 0.02) = 1.044% kept HA LEU 23 - QG1 VAL 13 11.93 +/- 4.68 13.673% * 2.3668% (0.92 0.02 0.02) = 0.754% kept HA ASN 89 - QD1 ILE 29 11.48 +/- 2.17 4.462% * 3.8532% (0.20 0.15 0.02) = 0.401% kept HE3 LYS+ 63 - QD1 ILE 29 13.38 +/- 3.14 6.322% * 2.4066% (0.93 0.02 0.02) = 0.355% kept HD3 ARG+ 53 - QG1 VAL 13 16.34 +/- 4.81 2.354% * 2.4470% (0.95 0.02 0.02) = 0.134% kept HE3 LYS+ 63 - QG1 VAL 13 20.90 +/- 4.44 0.861% * 2.4307% (0.94 0.02 0.02) = 0.049% HA ASN 89 - QG1 VAL 13 12.31 +/- 3.19 3.914% * 0.5262% (0.20 0.02 0.02) = 0.048% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 989 (3.08, 0.83, 15.62 ppm): 8 chemical-shift based assignments, quality = 0.379, support = 1.58, residual support = 4.07: HA1 GLY 58 - QD1 ILE 29 5.87 +/- 2.90 29.592% * 60.9127% (0.32 2.04 5.51) = 73.798% kept HB3 ASP- 25 - QD1 ILE 29 7.14 +/- 2.40 20.618% * 16.8405% (0.63 0.29 0.02) = 14.216% kept HB3 HIS+ 8 - QG1 VAL 13 9.98 +/- 2.70 10.845% * 13.5476% (0.35 0.42 0.02) = 6.015% kept HA VAL 47 - QD1 ILE 29 6.46 +/- 2.40 24.622% * 5.3510% (0.49 0.12 0.02) = 5.394% kept HB3 ASP- 25 - QG1 VAL 13 13.36 +/- 5.44 7.408% * 1.1902% (0.64 0.02 0.02) = 0.361% kept HA VAL 47 - QG1 VAL 13 14.69 +/- 4.20 3.261% * 0.9116% (0.49 0.02 0.02) = 0.122% kept HB3 HIS+ 8 - QD1 ILE 29 14.08 +/- 4.02 2.376% * 0.6398% (0.35 0.02 0.02) = 0.062% HA1 GLY 58 - QG1 VAL 13 14.59 +/- 3.31 1.278% * 0.6067% (0.33 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 990 (2.64, 4.21, 57.06 ppm): 30 chemical-shift based assignments, quality = 0.295, support = 2.99, residual support = 33.0: O T HB3 ASP- 82 - HA ASP- 82 2.60 +/- 0.24 76.238% * 92.2900% (0.29 10.0 10.00 3.00 33.10) = 99.797% kept T HB3 ASP- 82 - HA GLU- 109 15.80 +/- 4.97 3.853% * 2.7682% (0.88 1.0 10.00 0.02 0.02) = 0.151% kept HA1 GLY 58 - HA LYS+ 44 11.66 +/- 2.67 1.670% * 1.0022% (0.04 1.0 1.00 1.56 0.12) = 0.024% HA1 GLY 58 - HA GLU- 64 11.77 +/- 2.76 1.956% * 0.2416% (0.77 1.0 1.00 0.02 0.02) = 0.007% T HB3 ASP- 82 - HA GLU- 12 24.45 +/- 5.02 0.235% * 1.8269% (0.58 1.0 10.00 0.02 0.02) = 0.006% HA1 GLY 58 - HA GLU- 109 21.02 +/- 5.77 0.672% * 0.3087% (0.98 1.0 1.00 0.02 0.02) = 0.003% HB3 ASP- 82 - HA GLU- 64 24.68 +/- 6.87 0.843% * 0.2167% (0.69 1.0 1.00 0.02 0.02) = 0.003% HB3 ASP- 82 - HA MET 126 18.51 +/- 6.13 0.905% * 0.1190% (0.38 1.0 1.00 0.02 0.02) = 0.002% HE2 LYS+ 120 - HA GLU- 109 18.13 +/- 4.62 0.968% * 0.1053% (0.34 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 120 - HA GLU- 12 25.71 +/- 7.86 1.195% * 0.0695% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HA GLU- 12 19.47 +/- 4.42 0.267% * 0.2037% (0.65 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HA MET 126 24.99 +/- 9.28 0.299% * 0.1327% (0.42 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 20 - HA GLU- 109 15.50 +/- 3.03 0.588% * 0.0541% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 21.12 +/- 5.16 0.306% * 0.1029% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 12 17.45 +/- 6.84 0.968% * 0.0314% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HB3 ASP- 82 - HA LYS+ 44 21.62 +/- 4.19 0.262% * 0.1153% (0.04 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA MET 126 17.05 +/- 3.82 0.621% * 0.0453% (0.14 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 12 16.11 +/- 3.66 0.691% * 0.0357% (0.11 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA ASP- 82 16.44 +/- 5.88 0.677% * 0.0351% (0.11 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 64 16.34 +/- 2.88 0.543% * 0.0423% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 109 22.11 +/- 5.52 0.418% * 0.0476% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 64 20.31 +/- 4.22 0.331% * 0.0373% (0.12 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 64 27.74 +/- 7.15 0.141% * 0.0824% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA ASP- 82 22.70 +/- 6.11 0.721% * 0.0159% (0.05 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA ASP- 82 15.32 +/- 3.54 0.626% * 0.0180% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA MET 126 27.56 +/- 7.96 0.457% * 0.0205% (0.07 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA MET 126 20.00 +/- 6.59 0.375% * 0.0232% (0.07 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA LYS+ 44 11.52 +/- 3.23 2.634% * 0.0023% (0.01 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA LYS+ 44 23.82 +/- 5.70 0.213% * 0.0044% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA LYS+ 44 17.54 +/- 2.83 0.327% * 0.0020% (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 991 (2.29, 4.27, 56.99 ppm): 20 chemical-shift based assignments, quality = 0.665, support = 3.8, residual support = 3.54: HB2 PRO 86 - HA SER 85 5.53 +/- 0.27 15.734% * 45.5310% (0.93 1.00 4.63 3.43) = 53.715% kept HB3 PRO 86 - HA SER 85 5.20 +/- 0.24 18.953% * 14.6981% (0.30 1.00 4.58 3.43) = 20.888% kept T HG3 GLU- 64 - HA GLU- 56 13.38 +/- 4.73 11.789% * 13.1488% (0.43 10.00 0.28 0.12) = 11.624% kept HA1 GLY 58 - HA GLU- 56 6.44 +/- 0.99 12.542% * 10.6863% (0.33 1.00 3.04 9.53) = 10.050% kept HB2 PRO 86 - HA ARG+ 84 8.64 +/- 0.59 4.162% * 5.1345% (0.89 1.00 0.54 0.18) = 1.602% kept HB3 PRO 86 - HA ARG+ 84 8.14 +/- 0.64 5.185% * 1.4548% (0.29 1.00 0.47 0.18) = 0.566% kept HB3 PRO 86 - HA GLU- 56 19.79 +/- 8.64 8.236% * 0.9132% (0.21 1.00 0.41 0.02) = 0.564% kept HA1 GLY 58 - HA GLU- 75 15.82 +/- 4.47 2.642% * 2.3835% (0.46 1.00 0.49 0.02) = 0.472% kept T HG3 GLU- 64 - HA GLU- 75 18.70 +/- 6.13 1.978% * 1.2775% (0.60 10.00 0.02 0.02) = 0.189% kept HB2 PRO 86 - HA GLU- 75 14.00 +/- 3.03 1.378% * 0.8477% (0.88 1.00 0.09 0.02) = 0.088% HB2 PRO 86 - HA GLU- 56 19.61 +/- 8.27 7.910% * 0.1350% (0.64 1.00 0.02 0.02) = 0.080% T HG3 GLU- 64 - HA ARG+ 84 22.83 +/- 5.34 0.595% * 1.2970% (0.61 10.00 0.02 0.02) = 0.058% T HG3 GLU- 64 - HA SER 85 21.85 +/- 4.63 0.504% * 1.3453% (0.63 10.00 0.02 0.02) = 0.051% HB2 PRO 86 - HA LYS+ 108 13.95 +/- 3.23 1.949% * 0.1019% (0.48 1.00 0.02 0.02) = 0.015% T HG3 GLU- 64 - HA LYS+ 108 25.05 +/- 5.03 0.233% * 0.6970% (0.33 10.00 0.02 0.02) = 0.012% HB3 PRO 86 - HA GLU- 75 13.89 +/- 3.32 1.713% * 0.0610% (0.29 1.00 0.02 0.02) = 0.008% HB3 PRO 86 - HA LYS+ 108 13.82 +/- 3.66 2.809% * 0.0333% (0.16 1.00 0.02 0.02) = 0.007% HA1 GLY 58 - HA SER 85 18.15 +/- 4.53 0.743% * 0.1024% (0.48 1.00 0.02 0.02) = 0.006% HA1 GLY 58 - HA ARG+ 84 19.51 +/- 4.47 0.566% * 0.0988% (0.47 1.00 0.02 0.02) = 0.004% HA1 GLY 58 - HA LYS+ 108 22.43 +/- 5.11 0.378% * 0.0531% (0.25 1.00 0.02 0.02) = 0.002% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.21, 4.22, 56.98 ppm): 105 chemical-shift based assignments, quality = 0.59, support = 2.9, residual support = 17.8: O HG3 GLU- 109 - HA GLU- 109 3.06 +/- 0.67 17.774% * 57.1471% (0.79 10.0 3.22 26.29) = 62.711% kept O HG2 MET 126 - HA MET 126 2.87 +/- 0.60 19.503% * 14.7127% (0.20 10.0 2.31 3.30) = 17.716% kept O HG3 MET 126 - HA MET 126 3.26 +/- 0.60 14.049% * 20.2613% (0.28 10.0 2.31 3.30) = 17.575% kept HG3 GLU- 109 - HA LYS+ 108 4.59 +/- 0.89 6.362% * 3.1138% (0.28 1.0 3.06 7.67) = 1.223% kept HG3 GLU- 107 - HA LYS+ 108 5.67 +/- 0.97 4.294% * 2.7488% (0.24 1.0 3.17 6.96) = 0.729% kept HG3 GLU- 18 - HA GLU- 109 13.88 +/- 5.76 1.811% * 0.0463% (0.64 1.0 0.02 0.02) = 0.005% HB3 PRO 52 - HA GLU- 109 25.93 +/- 7.60 1.855% * 0.0286% (0.40 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HA LYS+ 44 11.66 +/- 2.67 0.394% * 0.1292% (0.02 1.0 1.56 0.12) = 0.003% HG3 GLU- 107 - HA GLU- 109 8.14 +/- 1.05 0.933% * 0.0487% (0.68 1.0 0.02 0.02) = 0.003% HB2 GLU- 50 - HA GLU- 109 22.15 +/- 5.82 0.876% * 0.0510% (0.71 1.0 0.02 0.02) = 0.003% HG3 GLU- 107 - HA ASP- 82 13.70 +/- 6.37 5.982% * 0.0072% (0.10 1.0 0.02 0.02) = 0.003% HG3 GLU- 75 - HA GLU- 109 16.08 +/- 4.83 2.096% * 0.0159% (0.22 1.0 0.02 0.02) = 0.002% HG3 GLU- 107 - HA GLU- 12 22.67 +/- 8.75 0.615% * 0.0526% (0.73 1.0 0.02 0.02) = 0.002% HB2 LYS+ 113 - HA GLU- 109 10.64 +/- 2.53 0.564% * 0.0553% (0.77 1.0 0.02 0.02) = 0.002% HG2 MET 126 - HA GLU- 64 26.29 +/-11.37 1.111% * 0.0269% (0.37 1.0 0.02 0.02) = 0.002% HB2 LYS+ 113 - HA LYS+ 108 13.15 +/- 3.13 1.230% * 0.0197% (0.27 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HA GLU- 64 26.11 +/-11.00 0.634% * 0.0370% (0.51 1.0 0.02 0.02) = 0.001% HB2 LYS+ 113 - HA GLU- 12 22.82 +/- 8.07 0.367% * 0.0597% (0.83 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HA GLU- 109 23.69 +/- 8.65 0.257% * 0.0615% (0.86 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HA GLU- 12 10.64 +/- 2.46 1.152% * 0.0121% (0.17 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HA GLU- 12 20.46 +/- 5.76 0.162% * 0.0665% (0.92 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HA GLU- 64 16.30 +/- 4.55 0.280% * 0.0378% (0.53 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HA GLU- 12 22.63 +/- 7.63 0.244% * 0.0390% (0.54 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HA GLU- 12 15.08 +/- 3.37 0.181% * 0.0500% (0.70 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HA GLU- 12 22.54 +/- 7.64 0.141% * 0.0618% (0.86 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HA GLU- 64 11.77 +/- 2.76 0.640% * 0.0134% (0.19 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HA GLU- 64 13.87 +/- 2.57 0.248% * 0.0313% (0.44 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 109 10.81 +/- 2.20 0.476% * 0.0126% (0.18 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 109 15.52 +/- 4.18 0.659% * 0.0089% (0.12 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 108 27.27 +/- 7.20 0.573% * 0.0102% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA GLU- 12 20.15 +/- 5.25 0.333% * 0.0172% (0.24 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 109 16.82 +/- 4.32 0.157% * 0.0361% (0.50 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 12 20.15 +/- 4.20 0.088% * 0.0552% (0.77 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 109 21.02 +/- 5.77 0.218% * 0.0218% (0.30 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA LYS+ 108 15.51 +/- 5.46 0.266% * 0.0165% (0.23 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA MET 126 24.85 +/- 9.61 0.233% * 0.0172% (0.24 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 109 22.90 +/- 6.73 0.064% * 0.0603% (0.84 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA LYS+ 108 23.67 +/- 5.02 0.196% * 0.0182% (0.25 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA LYS+ 44 13.87 +/- 4.30 0.947% * 0.0035% (0.05 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 12 19.19 +/- 5.08 0.330% * 0.0096% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA MET 126 23.21 +/- 8.02 0.171% * 0.0186% (0.26 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 64 17.94 +/- 3.73 0.166% * 0.0175% (0.24 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 44 16.19 +/- 4.02 0.585% * 0.0047% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA ASP- 82 10.28 +/- 2.65 1.120% * 0.0024% (0.03 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 12 27.19 +/- 8.84 0.039% * 0.0652% (0.91 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 109 22.97 +/- 6.32 0.055% * 0.0438% (0.61 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 12 22.99 +/- 6.00 0.076% * 0.0309% (0.43 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA ASP- 82 16.40 +/- 4.64 0.276% * 0.0085% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 64 19.17 +/- 3.39 0.081% * 0.0284% (0.40 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HA GLU- 109 17.40 +/- 4.61 0.202% * 0.0112% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 108 24.89 +/- 8.10 0.101% * 0.0219% (0.30 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 64 23.84 +/- 6.28 0.100% * 0.0222% (0.31 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA ASP- 82 19.20 +/- 6.06 0.312% * 0.0065% (0.09 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 12 19.47 +/- 4.42 0.082% * 0.0235% (0.33 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA ASP- 82 19.15 +/- 6.23 0.211% * 0.0089% (0.12 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA LYS+ 44 10.62 +/- 2.01 0.482% * 0.0039% (0.05 1.0 0.02 0.61) = 0.000% HG3 GLU- 54 - HA MET 126 28.11 +/- 9.20 0.086% * 0.0207% (0.29 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA MET 126 28.50 +/-10.54 0.184% * 0.0096% (0.13 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA MET 126 19.43 +/- 5.07 0.138% * 0.0121% (0.17 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HA LYS+ 108 18.78 +/- 4.68 0.415% * 0.0040% (0.06 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 12 27.53 +/- 8.32 0.035% * 0.0473% (0.66 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 82 10.31 +/- 2.71 1.234% * 0.0013% (0.02 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA ASP- 82 16.45 +/- 5.61 0.304% * 0.0053% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA GLU- 64 24.54 +/- 4.54 0.046% * 0.0351% (0.49 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 12 18.07 +/- 4.64 0.116% * 0.0136% (0.19 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA GLU- 64 24.92 +/- 4.55 0.046% * 0.0339% (0.47 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA LYS+ 108 18.85 +/- 4.62 0.115% * 0.0128% (0.18 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA LYS+ 108 16.47 +/- 4.80 0.259% * 0.0057% (0.08 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA LYS+ 108 23.65 +/- 7.53 0.062% * 0.0215% (0.30 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA MET 126 17.18 +/- 6.11 0.226% * 0.0053% (0.07 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA LYS+ 108 12.02 +/- 1.45 0.246% * 0.0045% (0.06 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA ASP- 82 17.51 +/- 4.28 0.134% * 0.0082% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA GLU- 64 25.28 +/- 5.18 0.036% * 0.0299% (0.42 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA LYS+ 44 22.67 +/-10.20 0.229% * 0.0046% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA MET 126 21.86 +/- 6.31 0.065% * 0.0156% (0.22 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 108 23.64 +/- 7.21 0.058% * 0.0156% (0.22 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA GLU- 64 20.77 +/- 5.97 0.092% * 0.0098% (0.14 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 44 22.96 +/-10.14 0.263% * 0.0033% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA MET 126 23.56 +/- 5.96 0.045% * 0.0192% (0.27 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HA GLU- 64 18.74 +/- 3.71 0.119% * 0.0069% (0.10 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA LYS+ 108 16.04 +/- 4.43 0.248% * 0.0032% (0.04 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA MET 126 23.19 +/- 6.25 0.045% * 0.0164% (0.23 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA MET 126 24.99 +/- 9.28 0.100% * 0.0073% (0.10 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 64 20.17 +/- 3.17 0.094% * 0.0077% (0.11 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA ASP- 82 11.96 +/- 2.67 0.370% * 0.0019% (0.03 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA ASP- 82 17.70 +/- 3.55 0.091% * 0.0069% (0.10 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA ASP- 82 21.89 +/- 5.40 0.081% * 0.0076% (0.11 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA MET 126 17.39 +/- 6.28 0.190% * 0.0030% (0.04 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 22.43 +/- 5.11 0.072% * 0.0077% (0.11 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA MET 126 20.00 +/- 6.28 0.120% * 0.0042% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA ASP- 82 23.24 +/- 6.74 0.053% * 0.0091% (0.13 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 64 19.84 +/- 5.19 0.086% * 0.0055% (0.08 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA LYS+ 44 23.23 +/- 3.86 0.090% * 0.0037% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA LYS+ 44 21.82 +/- 4.82 0.068% * 0.0043% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 44 16.32 +/- 2.82 0.134% * 0.0022% (0.03 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 82 24.88 +/- 6.88 0.067% * 0.0042% (0.06 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA LYS+ 44 19.49 +/- 5.28 0.102% * 0.0027% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA LYS+ 44 20.96 +/- 4.46 0.067% * 0.0042% (0.06 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HA MET 126 22.13 +/- 7.33 0.069% * 0.0038% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA LYS+ 44 17.87 +/- 3.98 0.194% * 0.0012% (0.02 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 21.12 +/- 5.16 0.063% * 0.0032% (0.04 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HA LYS+ 44 13.89 +/- 2.92 0.216% * 0.0008% (0.01 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA LYS+ 44 16.40 +/- 3.78 0.269% * 0.0007% (0.01 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HA ASP- 82 19.34 +/- 3.80 0.092% * 0.0017% (0.02 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA LYS+ 44 16.35 +/- 2.47 0.112% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 994 (1.91, 0.83, 15.60 ppm): 28 chemical-shift based assignments, quality = 0.7, support = 3.53, residual support = 78.8: O HB ILE 29 - QD1 ILE 29 2.62 +/- 0.50 36.633% * 88.1532% (0.69 10.0 1.00 3.64 82.53) = 94.861% kept HB2 LEU 23 - QD1 ILE 29 4.46 +/- 1.81 19.331% * 8.3783% (0.90 1.0 1.00 1.46 11.29) = 4.758% kept HB3 GLN 16 - QG1 VAL 13 5.81 +/- 1.99 10.842% * 0.8771% (0.19 1.0 1.00 0.71 0.02) = 0.279% kept HB3 MET 118 - QG1 VAL 13 16.33 +/- 5.98 5.097% * 0.0903% (0.71 1.0 1.00 0.02 0.02) = 0.014% T HG2 GLU- 18 - QG1 VAL 13 10.57 +/- 2.72 1.260% * 0.3456% (0.27 1.0 10.00 0.02 0.02) = 0.013% HB2 LEU 23 - QG1 VAL 13 11.58 +/- 4.48 3.648% * 0.1176% (0.92 1.0 1.00 0.02 0.02) = 0.013% T HG2 GLU- 18 - QD1 ILE 29 11.20 +/- 1.72 0.839% * 0.3375% (0.26 1.0 10.00 0.02 0.02) = 0.008% HB3 GLU- 56 - QD1 ILE 29 8.71 +/- 2.34 2.170% * 0.1172% (0.92 1.0 1.00 0.02 0.02) = 0.007% HB3 GLN 102 - QD1 ILE 29 10.39 +/- 2.68 2.284% * 0.1089% (0.85 1.0 1.00 0.02 0.02) = 0.007% HB3 GLU- 54 - QG1 VAL 13 16.25 +/- 4.86 1.870% * 0.1078% (0.85 1.0 1.00 0.02 0.02) = 0.006% HB3 GLU- 54 - QD1 ILE 29 9.06 +/- 2.03 1.791% * 0.1053% (0.83 1.0 1.00 0.02 0.02) = 0.006% HB3 PRO 35 - QG1 VAL 13 13.56 +/- 5.49 1.348% * 0.1078% (0.85 1.0 1.00 0.02 0.02) = 0.004% HB ILE 29 - QG1 VAL 13 11.58 +/- 3.52 1.334% * 0.0903% (0.71 1.0 1.00 0.02 0.02) = 0.004% HB3 GLN 102 - QG1 VAL 13 12.43 +/- 3.29 1.048% * 0.1115% (0.87 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 63 - QD1 ILE 29 13.01 +/- 3.18 0.950% * 0.1203% (0.94 1.0 1.00 0.02 0.02) = 0.003% HB3 CYS 123 - QG1 VAL 13 19.11 +/- 5.68 1.000% * 0.0605% (0.47 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - QG1 VAL 13 20.73 +/- 4.40 0.456% * 0.1232% (0.97 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 16 - QD1 ILE 29 10.54 +/- 3.76 2.267% * 0.0240% (0.19 1.0 1.00 0.02 0.10) = 0.002% HB3 GLU- 56 - QG1 VAL 13 16.55 +/- 4.55 0.360% * 0.1200% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - QG1 VAL 13 14.11 +/- 3.35 1.733% * 0.0246% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QG1 VAL 13 14.96 +/- 4.75 0.732% * 0.0557% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QD1 ILE 29 13.27 +/- 3.83 0.736% * 0.0544% (0.43 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QD1 ILE 29 15.96 +/- 2.48 0.370% * 0.1053% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 118 - QD1 ILE 29 15.11 +/- 3.93 0.419% * 0.0882% (0.69 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QG1 VAL 13 17.14 +/- 4.47 0.465% * 0.0467% (0.37 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD1 ILE 29 15.76 +/- 4.66 0.434% * 0.0456% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - QD1 ILE 29 13.65 +/- 3.25 0.424% * 0.0240% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 ILE 29 19.64 +/- 3.58 0.157% * 0.0591% (0.46 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.72, 0.83, 15.58 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 1.91, residual support = 2.46: HB3 GLU- 50 - QD1 ILE 29 4.76 +/- 2.18 39.169% * 39.0751% (0.49 2.73 2.73) = 56.171% kept HB ILE 48 - QD1 ILE 29 6.15 +/- 2.46 27.308% * 27.3027% (0.89 1.06 3.35) = 27.363% kept HB2 GLN 16 - QG1 VAL 13 6.27 +/- 1.65 22.015% * 13.0513% (0.99 0.46 0.02) = 10.545% kept HB2 GLN 16 - QD1 ILE 29 10.23 +/- 3.10 8.104% * 19.7295% (0.94 0.72 0.10) = 5.868% kept HB ILE 48 - QG1 VAL 13 14.68 +/- 2.90 1.754% * 0.5407% (0.93 0.02 0.02) = 0.035% HB3 GLU- 50 - QG1 VAL 13 15.27 +/- 4.27 1.650% * 0.3007% (0.52 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.56, 0.83, 15.61 ppm): 20 chemical-shift based assignments, quality = 0.78, support = 3.51, residual support = 80.4: O HG13 ILE 29 - QD1 ILE 29 2.14 +/- 0.01 52.549% * 73.4263% (0.79 10.0 1.00 3.59 82.53) = 97.261% kept HB3 LEU 23 - QD1 ILE 29 4.47 +/- 1.74 21.180% * 2.3502% (0.35 1.0 1.00 1.42 11.29) = 1.255% kept T HG LEU 17 - QG1 VAL 13 7.90 +/- 2.41 2.719% * 6.5957% (0.86 1.0 10.00 0.16 0.02) = 0.452% kept T HG LEU 17 - QD1 ILE 29 11.26 +/- 2.91 1.359% * 8.7435% (0.84 1.0 10.00 0.22 0.12) = 0.299% kept HD3 LYS+ 60 - QD1 ILE 29 8.70 +/- 2.94 3.628% * 3.2031% (0.89 1.0 1.00 0.77 0.10) = 0.293% kept HB3 LEU 9 - QG1 VAL 13 8.81 +/- 2.55 3.058% * 3.1504% (0.89 1.0 1.00 0.76 0.02) = 0.243% kept QG2 THR 24 - QD1 ILE 29 6.24 +/- 1.57 4.242% * 1.6852% (0.68 1.0 1.00 0.53 0.02) = 0.180% kept HG3 LYS+ 60 - QD1 ILE 29 9.48 +/- 2.95 2.061% * 0.0734% (0.79 1.0 1.00 0.02 0.10) = 0.004% QG2 THR 24 - QG1 VAL 13 11.51 +/- 4.49 1.877% * 0.0651% (0.70 1.0 1.00 0.02 0.02) = 0.003% HB ILE 19 - QD1 ILE 29 9.43 +/- 1.64 0.916% * 0.0763% (0.82 1.0 1.00 0.02 0.02) = 0.002% HB ILE 19 - QG1 VAL 13 10.16 +/- 2.21 0.805% * 0.0778% (0.83 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 23 - QG1 VAL 13 12.00 +/- 4.69 1.853% * 0.0337% (0.36 1.0 1.00 0.02 0.02) = 0.002% HG13 ILE 29 - QG1 VAL 13 12.33 +/- 4.07 0.654% * 0.0749% (0.80 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - QG1 VAL 13 13.28 +/- 4.11 0.504% * 0.0828% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 9 - QD1 ILE 29 12.75 +/- 2.90 0.434% * 0.0811% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - QD1 ILE 29 13.70 +/- 2.78 0.297% * 0.0811% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - QG1 VAL 13 11.64 +/- 3.25 0.834% * 0.0200% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - QD1 ILE 29 9.98 +/- 1.45 0.714% * 0.0196% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QG1 VAL 13 17.23 +/- 3.31 0.163% * 0.0848% (0.91 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QG1 VAL 13 17.41 +/- 3.54 0.155% * 0.0749% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.09 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 = 0.258, support = 2.65, residual support = 13.6: HG LEU 74 - HA GLU- 75 5.16 +/- 0.95 7.021% * 33.3614% (0.20 4.22 24.80) = 53.137% kept QG2 VAL 87 - HA SER 85 6.29 +/- 0.85 4.485% * 17.1255% (0.29 1.54 0.21) = 17.426% kept QG2 VAL 73 - HA GLU- 75 5.74 +/- 1.49 6.712% * 7.0891% (0.32 0.57 1.92) = 10.794% kept QG2 VAL 73 - HA ARG+ 84 8.12 +/- 2.49 3.472% * 6.3775% (0.46 0.36 0.13) = 5.023% kept HG LEU 74 - HA ARG+ 84 9.58 +/- 1.78 1.212% * 9.9045% (0.29 0.87 3.99) = 2.722% kept HG LEU 74 - HA SER 85 9.22 +/- 1.98 1.729% * 5.9984% (0.40 0.39 0.02) = 2.352% kept QG2 VAL 62 - HA GLU- 56 10.93 +/- 3.09 2.053% * 4.2136% (0.09 1.26 0.66) = 1.962% kept QG2 VAL 73 - HA SER 85 8.50 +/- 2.22 2.299% * 2.9016% (0.63 0.12 0.02) = 1.514% kept QD1 LEU 17 - HA SER 85 10.43 +/- 4.59 3.844% * 1.6535% (0.49 0.09 0.02) = 1.442% kept QG2 VAL 105 - HA SER 85 7.23 +/- 1.94 3.053% * 0.6308% (0.20 0.08 0.02) = 0.437% kept QG2 VAL 105 - HA ARG+ 84 8.69 +/- 2.63 2.051% * 0.9108% (0.15 0.16 0.02) = 0.424% kept QG2 VAL 99 - HA GLU- 75 7.71 +/- 2.99 6.580% * 0.2509% (0.32 0.02 0.02) = 0.374% kept QD1 LEU 17 - HA ARG+ 84 12.43 +/- 4.49 1.186% * 1.2192% (0.36 0.09 0.02) = 0.328% kept HG12 ILE 29 - HA GLU- 56 11.22 +/- 2.36 0.820% * 1.4283% (0.09 0.39 0.02) = 0.266% kept QG1 VAL 105 - HA ARG+ 84 9.41 +/- 3.30 3.259% * 0.2650% (0.34 0.02 0.02) = 0.196% kept QG1 VAL 105 - HA SER 85 8.44 +/- 2.19 2.287% * 0.3594% (0.46 0.02 0.02) = 0.186% kept QG1 VAL 105 - HA GLU- 75 10.17 +/- 3.12 2.382% * 0.1838% (0.24 0.02 0.02) = 0.099% QG2 VAL 87 - HA GLU- 56 16.68 +/- 7.20 5.297% * 0.0796% (0.10 0.02 0.02) = 0.096% HG3 LYS+ 63 - HA GLU- 56 14.04 +/- 3.97 1.183% * 0.3477% (0.05 0.18 0.02) = 0.093% QD1 LEU 17 - HA GLU- 75 11.86 +/- 3.75 1.868% * 0.1934% (0.25 0.02 0.02) = 0.082% QG2 VAL 99 - HA SER 85 13.28 +/- 2.80 0.640% * 0.4905% (0.63 0.02 0.02) = 0.071% HG12 ILE 68 - HA SER 85 14.17 +/- 3.70 2.043% * 0.1527% (0.20 0.02 0.02) = 0.071% HG12 ILE 29 - HA ARG+ 84 18.41 +/- 4.84 1.918% * 0.1500% (0.19 0.02 0.02) = 0.065% HG12 ILE 68 - HA ARG+ 84 15.56 +/- 4.18 2.318% * 0.1126% (0.15 0.02 0.02) = 0.059% QD1 LEU 67 - HA GLU- 75 13.06 +/- 3.80 2.475% * 0.1041% (0.13 0.02 0.02) = 0.058% HG13 ILE 68 - HA SER 85 14.10 +/- 3.55 1.051% * 0.2409% (0.31 0.02 0.02) = 0.057% QD1 LEU 17 - HA GLU- 56 15.04 +/- 5.28 1.659% * 0.1357% (0.18 0.02 0.02) = 0.051% QG2 VAL 87 - HA ARG+ 84 8.76 +/- 0.76 1.321% * 0.1636% (0.21 0.02 0.02) = 0.049% HG12 ILE 68 - HA GLU- 56 14.92 +/- 3.93 3.925% * 0.0548% (0.07 0.02 0.02) = 0.049% QG2 VAL 99 - HA ARG+ 84 13.23 +/- 2.91 0.579% * 0.3617% (0.47 0.02 0.02) = 0.048% QG2 VAL 99 - HA GLU- 56 13.41 +/- 3.24 1.136% * 0.1759% (0.23 0.02 0.02) = 0.045% QG1 VAL 47 - HA GLU- 56 10.98 +/- 3.30 2.252% * 0.0606% (0.08 0.02 0.02) = 0.031% HG13 ILE 68 - HA ARG+ 84 15.59 +/- 3.83 0.734% * 0.1776% (0.23 0.02 0.02) = 0.030% HG12 ILE 29 - HA SER 85 16.84 +/- 3.95 0.628% * 0.2035% (0.26 0.02 0.02) = 0.029% QG2 VAL 105 - HA GLU- 75 9.42 +/- 2.37 1.524% * 0.0781% (0.10 0.02 0.02) = 0.027% QD1 LEU 67 - HA SER 85 14.90 +/- 3.34 0.514% * 0.2035% (0.26 0.02 0.02) = 0.024% QG2 ILE 29 - HA SER 85 13.99 +/- 3.10 0.614% * 0.1527% (0.20 0.02 0.02) = 0.021% QG2 ILE 29 - HA GLU- 56 9.01 +/- 2.23 1.681% * 0.0548% (0.07 0.02 0.02) = 0.021% QG2 ILE 29 - HA ARG+ 84 15.44 +/- 3.70 0.731% * 0.1126% (0.15 0.02 0.02) = 0.019% QG2 VAL 87 - HA GLU- 75 12.85 +/- 2.14 0.643% * 0.1135% (0.15 0.02 0.02) = 0.017% QG1 VAL 47 - HA SER 85 14.87 +/- 3.15 0.428% * 0.1688% (0.22 0.02 0.02) = 0.016% QD1 LEU 67 - HA GLU- 56 12.15 +/- 3.03 0.951% * 0.0730% (0.09 0.02 0.02) = 0.016% QD1 LEU 67 - HA ARG+ 84 15.93 +/- 3.73 0.441% * 0.1500% (0.19 0.02 0.02) = 0.015% HG13 ILE 68 - HA GLU- 75 12.41 +/- 2.16 0.529% * 0.1232% (0.16 0.02 0.02) = 0.015% HG13 ILE 68 - HA GLU- 56 15.32 +/- 3.69 0.751% * 0.0864% (0.11 0.02 0.02) = 0.015% QG1 VAL 47 - HA GLU- 75 14.30 +/- 4.05 0.652% * 0.0863% (0.11 0.02 0.02) = 0.013% QG2 ILE 29 - HA GLU- 75 12.98 +/- 3.27 0.702% * 0.0781% (0.10 0.02 0.02) = 0.012% QG1 VAL 105 - HA GLU- 56 16.58 +/- 5.31 0.423% * 0.1289% (0.17 0.02 0.02) = 0.012% QG2 VAL 73 - HA GLU- 56 17.24 +/- 3.98 0.312% * 0.1740% (0.22 0.02 0.02) = 0.012% QG2 VAL 105 - HA GLU- 56 15.24 +/- 5.33 0.910% * 0.0548% (0.07 0.02 0.02) = 0.011% HG LEU 74 - HA GLU- 56 15.64 +/- 4.14 0.420% * 0.1110% (0.14 0.02 0.02) = 0.011% HG12 ILE 68 - HA GLU- 75 12.40 +/- 2.50 0.539% * 0.0781% (0.10 0.02 0.02) = 0.010% QG1 VAL 47 - HA ARG+ 84 15.98 +/- 3.95 0.338% * 0.1245% (0.16 0.02 0.02) = 0.010% QG2 VAL 62 - HA SER 85 17.10 +/- 2.65 0.205% * 0.1857% (0.24 0.02 0.02) = 0.009% HG12 ILE 29 - HA GLU- 75 15.48 +/- 3.68 0.323% * 0.1041% (0.13 0.02 0.02) = 0.008% QG2 VAL 62 - HA GLU- 75 15.66 +/- 3.59 0.347% * 0.0950% (0.12 0.02 0.02) = 0.007% QG2 VAL 62 - HA ARG+ 84 18.19 +/- 3.09 0.195% * 0.1370% (0.18 0.02 0.02) = 0.006% HG3 LYS+ 63 - HA SER 85 23.59 +/- 4.03 0.103% * 0.1102% (0.14 0.02 0.02) = 0.003% HG3 LYS+ 63 - HA GLU- 75 21.47 +/- 4.90 0.170% * 0.0564% (0.07 0.02 0.02) = 0.002% HG3 LYS+ 63 - HA ARG+ 84 24.75 +/- 4.31 0.082% * 0.0812% (0.10 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 999 (0.83, 0.83, 15.61 ppm): 2 diagonal assignments: QG1 VAL 13 - QG1 VAL 13 (0.94) kept QD1 ILE 29 - QD1 ILE 29 (0.89) kept Peak 1002 (0.29, 0.83, 15.60 ppm): 2 chemical-shift based assignments, quality = 0.943, support = 2.37, residual support = 10.7: QD2 LEU 23 - QD1 ILE 29 3.00 +/- 1.28 75.644% * 86.4102% (0.94 2.47 11.29) = 95.180% kept QD2 LEU 23 - QG1 VAL 13 8.94 +/- 3.46 24.356% * 13.5898% (0.95 0.39 0.02) = 4.820% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1004 (8.65, 4.28, 56.71 ppm): 5 chemical-shift based assignments, quality = 0.178, support = 3.49, residual support = 11.0: O HN SER 85 - HA ARG+ 84 2.38 +/- 0.17 61.494% * 57.7380% (0.19 10.0 3.33 12.00) = 69.991% kept O HN SER 85 - HA SER 85 2.87 +/- 0.06 36.066% * 42.2056% (0.14 10.0 3.85 8.81) = 30.007% kept HN SER 85 - HA GLU- 75 10.20 +/- 2.45 1.493% * 0.0366% (0.12 1.0 0.02 0.02) = 0.001% HN SER 85 - HA LYS+ 108 13.65 +/- 3.81 0.749% * 0.0087% (0.03 1.0 0.02 0.02) = 0.000% HN SER 85 - HA HIS+ 4 23.18 +/- 6.01 0.199% * 0.0111% (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 1005 (8.34, 4.26, 56.70 ppm): 49 chemical-shift based assignments, quality = 0.159, support = 3.29, residual support = 11.2: O HN GLU- 109 - HA LYS+ 108 2.63 +/- 0.47 24.933% * 41.3986% (0.19 10.0 3.60 7.67) = 42.161% kept O HN ASN 76 - HA GLU- 75 2.53 +/- 0.38 26.323% * 32.0652% (0.15 10.0 1.93 2.37) = 34.475% kept O HN LYS+ 108 - HA LYS+ 108 2.63 +/- 0.28 22.754% * 25.1095% (0.11 10.0 4.72 30.68) = 23.337% kept HN GLY 71 - HA SER 85 13.65 +/- 3.68 5.677% * 0.0142% (0.07 1.0 0.02 0.02) = 0.003% HN GLU- 109 - HA SER 85 12.80 +/- 3.06 0.944% * 0.0495% (0.23 1.0 0.02 0.02) = 0.002% HN GLU- 109 - HA GLU- 18 15.49 +/- 5.40 0.914% * 0.0427% (0.20 1.0 0.02 0.02) = 0.002% HN LYS+ 108 - HA GLU- 18 15.38 +/- 5.17 1.397% * 0.0259% (0.12 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA GLU- 18 9.27 +/- 4.40 2.389% * 0.0137% (0.06 1.0 0.02 1.10) = 0.001% HN GLU- 50 - HA HIS+ 4 17.50 +/- 8.27 0.543% * 0.0549% (0.25 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HA ARG+ 84 12.86 +/- 4.25 0.576% * 0.0488% (0.22 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA SER 85 11.58 +/- 3.65 0.965% * 0.0278% (0.13 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HA ARG+ 84 13.91 +/- 3.84 0.314% * 0.0805% (0.37 1.0 0.02 0.02) = 0.001% HN ASN 76 - HA ARG+ 84 9.53 +/- 2.15 0.670% * 0.0348% (0.16 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HA SER 85 12.08 +/- 3.19 0.608% * 0.0300% (0.14 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HA GLU- 75 15.99 +/- 3.94 0.231% * 0.0768% (0.35 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA GLU- 75 9.83 +/- 1.80 0.708% * 0.0246% (0.11 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA GLU- 18 15.15 +/- 6.26 0.690% * 0.0240% (0.11 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA ARG+ 84 13.36 +/- 3.33 0.338% * 0.0452% (0.21 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA ARG+ 84 10.77 +/- 2.31 0.589% * 0.0258% (0.12 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA SER 85 8.90 +/- 2.36 0.902% * 0.0159% (0.07 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HA GLU- 75 14.99 +/- 4.06 0.296% * 0.0466% (0.21 1.0 0.02 0.02) = 0.001% HN GLY 71 - HA ARG+ 84 14.69 +/- 3.64 0.566% * 0.0231% (0.11 1.0 0.02 0.02) = 0.001% HN GLY 71 - HA GLU- 18 10.15 +/- 3.13 1.000% * 0.0123% (0.06 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HA GLU- 18 15.59 +/- 3.34 0.248% * 0.0455% (0.21 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 75 17.60 +/- 3.96 0.137% * 0.0818% (0.37 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ARG+ 84 20.26 +/- 4.32 0.120% * 0.0857% (0.39 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 23.43 +/- 4.81 0.231% * 0.0441% (0.20 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA SER 85 11.33 +/- 2.07 0.371% * 0.0214% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA LYS+ 108 13.39 +/- 2.97 0.331% * 0.0232% (0.11 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 75 16.15 +/- 3.27 0.133% * 0.0431% (0.20 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA SER 85 18.89 +/- 3.62 0.106% * 0.0527% (0.24 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 75 12.20 +/- 1.57 0.250% * 0.0221% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 16.25 +/- 5.23 0.393% * 0.0119% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 12 22.08 +/- 8.32 0.480% * 0.0090% (0.04 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA LYS+ 108 16.64 +/- 4.74 0.208% * 0.0179% (0.08 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 13.42 +/- 2.35 0.276% * 0.0133% (0.06 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 18 14.93 +/- 3.18 0.193% * 0.0185% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 12 22.28 +/- 8.01 0.235% * 0.0148% (0.07 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA HIS+ 4 23.67 +/- 6.68 0.109% * 0.0289% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA HIS+ 4 25.24 +/- 7.35 0.056% * 0.0515% (0.24 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 12 18.15 +/- 5.44 0.663% * 0.0042% (0.02 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA HIS+ 4 20.23 +/- 5.33 0.170% * 0.0148% (0.07 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 12 21.82 +/- 7.02 0.267% * 0.0083% (0.04 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA HIS+ 4 22.54 +/- 6.07 0.098% * 0.0223% (0.10 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA HIS+ 4 25.16 +/- 6.87 0.049% * 0.0313% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 20.26 +/- 3.82 0.095% * 0.0157% (0.07 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA HIS+ 4 19.47 +/- 4.90 0.084% * 0.0165% (0.08 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 12 20.87 +/- 5.19 0.217% * 0.0064% (0.03 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 17.34 +/- 4.31 0.152% * 0.0047% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1006 (8.36, 4.21, 56.81 ppm): 35 chemical-shift based assignments, quality = 0.336, support = 4.21, residual support = 23.2: O HN GLU- 109 - HA GLU- 109 2.71 +/- 0.22 23.723% * 57.8922% (0.47 10.0 4.29 26.29) = 59.111% kept O HN LYS+ 108 - HA LYS+ 108 2.63 +/- 0.28 26.826% * 17.0965% (0.14 10.0 4.72 30.68) = 19.740% kept O HN GLU- 109 - HA LYS+ 108 2.63 +/- 0.47 28.370% * 16.1008% (0.13 10.0 3.60 7.67) = 19.660% kept HN LYS+ 108 - HA GLU- 109 5.18 +/- 0.55 4.530% * 7.4576% (0.50 1.0 2.43 7.67) = 1.454% kept HN GLU- 50 - HA LYS+ 44 9.38 +/- 2.10 1.027% * 0.3143% (0.07 1.0 0.72 0.61) = 0.014% HN ALA 103 - HA GLU- 18 9.27 +/- 4.40 3.194% * 0.0182% (0.15 1.0 0.02 1.10) = 0.002% HN LYS+ 108 - HA GLU- 12 22.08 +/- 8.32 0.552% * 0.0995% (0.80 1.0 0.02 0.02) = 0.002% HN GLY 71 - HA GLU- 12 18.15 +/- 5.44 0.685% * 0.0776% (0.63 1.0 0.02 0.02) = 0.002% HN LYS+ 108 - HA GLU- 18 15.38 +/- 5.17 1.448% * 0.0222% (0.18 1.0 0.02 0.02) = 0.001% HN GLY 71 - HA GLU- 109 15.50 +/- 4.68 0.556% * 0.0479% (0.39 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HA GLU- 12 22.28 +/- 8.01 0.282% * 0.0937% (0.76 1.0 0.02 0.02) = 0.001% HN GLY 71 - HA MET 126 19.02 +/- 8.34 0.668% * 0.0390% (0.31 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA GLU- 109 12.41 +/- 3.02 0.500% * 0.0502% (0.41 1.0 0.02 0.02) = 0.001% HN GLY 71 - HA LYS+ 44 12.10 +/- 3.44 1.455% * 0.0162% (0.13 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HA GLU- 109 21.97 +/- 5.45 0.882% * 0.0258% (0.21 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HA GLU- 18 15.49 +/- 5.40 0.955% * 0.0209% (0.17 1.0 0.02 0.02) = 0.001% HN GLY 71 - HA GLU- 18 10.15 +/- 3.13 1.096% * 0.0173% (0.14 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA GLU- 64 17.84 +/- 4.22 0.306% * 0.0468% (0.38 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA GLU- 12 17.34 +/- 4.31 0.166% * 0.0813% (0.66 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA MET 126 20.56 +/- 7.09 0.199% * 0.0409% (0.33 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 64 12.88 +/- 2.40 0.308% * 0.0240% (0.19 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 16.25 +/- 5.23 0.472% * 0.0133% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA MET 126 23.09 +/- 6.03 0.103% * 0.0471% (0.38 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 13.42 +/- 2.35 0.333% * 0.0140% (0.11 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 64 17.70 +/- 2.10 0.102% * 0.0447% (0.36 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 20.26 +/- 3.82 0.103% * 0.0417% (0.34 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 44 14.22 +/- 2.67 0.247% * 0.0170% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA MET 126 23.24 +/- 6.35 0.073% * 0.0500% (0.40 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 64 25.05 +/- 5.09 0.057% * 0.0540% (0.44 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 64 25.00 +/- 5.09 0.049% * 0.0573% (0.46 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 18 15.59 +/- 3.34 0.273% * 0.0093% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA MET 126 24.92 +/- 9.64 0.118% * 0.0210% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 23.43 +/- 4.81 0.210% * 0.0072% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA LYS+ 44 22.57 +/- 3.77 0.069% * 0.0208% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA LYS+ 44 22.43 +/- 3.84 0.060% * 0.0196% (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 1007 (8.07, 4.22, 56.74 ppm): 45 chemical-shift based assignments, quality = 0.241, support = 3.2, residual support = 12.6: O HN LYS+ 110 - HA GLU- 109 2.69 +/- 0.41 46.517% * 84.6189% (0.25 10.0 3.31 13.18) = 95.296% kept O HN HIS+ 5 - HA HIS+ 4 3.58 +/- 0.06 21.309% * 8.3064% (0.05 10.0 1.00 0.02) = 4.285% kept HN LYS+ 110 - HA LYS+ 108 6.39 +/- 0.31 3.878% * 2.3359% (0.10 1.0 1.34 0.02) = 0.219% kept HN ASN 15 - HA GLU- 12 7.50 +/- 0.91 3.015% * 2.3381% (0.46 1.0 0.30 0.02) = 0.171% kept HN ASN 15 - HA GLU- 18 9.74 +/- 1.51 1.670% * 0.0795% (0.23 1.0 0.02 0.25) = 0.003% HN CYS 121 - HA GLU- 109 16.16 +/- 4.24 1.423% * 0.0846% (0.25 1.0 0.02 0.02) = 0.003% HN LYS+ 110 - HA GLU- 18 14.51 +/- 5.56 1.298% * 0.0927% (0.27 1.0 0.02 0.02) = 0.003% HN HIS+ 5 - HA GLU- 12 14.86 +/- 3.42 0.465% * 0.2241% (0.66 1.0 0.02 0.02) = 0.003% HN HIS+ 5 - HA GLU- 18 17.75 +/- 5.44 0.598% * 0.1147% (0.34 1.0 0.02 0.02) = 0.002% HN CYS 121 - HA GLU- 12 22.87 +/- 6.42 0.371% * 0.1811% (0.53 1.0 0.02 0.02) = 0.002% HN CYS 121 - HA GLU- 18 17.14 +/- 5.01 0.716% * 0.0927% (0.27 1.0 0.02 0.02) = 0.002% HN CYS 121 - HA LYS+ 108 17.41 +/- 5.63 1.820% * 0.0349% (0.10 1.0 0.02 0.02) = 0.002% HN HIS+ 5 - HA GLU- 56 20.17 +/-10.18 4.766% * 0.0092% (0.03 1.0 0.02 0.02) = 0.001% HN LYS+ 110 - HA GLU- 12 22.02 +/- 6.92 0.219% * 0.1811% (0.53 1.0 0.02 0.02) = 0.001% HN VAL 122 - HA GLU- 109 17.94 +/- 4.62 1.432% * 0.0235% (0.07 1.0 0.02 0.02) = 0.001% HN CYS 121 - HA LYS+ 44 19.54 +/- 5.95 0.658% * 0.0510% (0.15 1.0 0.02 0.02) = 0.001% HN VAL 122 - HA LYS+ 44 19.91 +/- 6.87 1.899% * 0.0142% (0.04 1.0 0.02 0.02) = 0.001% HN CYS 121 - HA MET 126 15.00 +/- 2.09 0.333% * 0.0733% (0.22 1.0 0.02 0.02) = 0.001% HN HIS+ 5 - HA GLU- 109 25.23 +/- 7.62 0.212% * 0.1047% (0.31 1.0 0.02 0.02) = 0.001% HN HIS+ 5 - HA GLU- 64 22.88 +/- 7.37 0.218% * 0.0954% (0.28 1.0 0.02 0.02) = 0.001% HN ASN 15 - HA GLU- 109 18.99 +/- 4.80 0.255% * 0.0726% (0.21 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA MET 126 22.85 +/- 6.01 0.213% * 0.0733% (0.22 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 64 24.01 +/- 6.66 0.196% * 0.0770% (0.23 1.0 0.02 0.02) = 0.000% HN HIS+ 5 - HA LYS+ 44 19.97 +/- 5.39 0.231% * 0.0631% (0.19 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 12 23.54 +/- 6.50 0.277% * 0.0503% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA HIS+ 4 14.71 +/- 5.04 1.024% * 0.0115% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 18 17.93 +/- 5.00 0.455% * 0.0258% (0.08 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA LYS+ 44 17.43 +/- 3.07 0.253% * 0.0438% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA MET 126 12.93 +/- 1.20 0.484% * 0.0204% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA LYS+ 44 21.36 +/- 4.27 0.188% * 0.0510% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 64 21.45 +/- 3.89 0.137% * 0.0661% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 64 24.34 +/- 4.50 0.114% * 0.0770% (0.23 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA LYS+ 108 20.02 +/- 5.19 0.288% * 0.0299% (0.09 1.0 0.02 0.02) = 0.000% HN HIS+ 5 - HA LYS+ 108 26.53 +/- 7.66 0.188% * 0.0432% (0.13 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA MET 126 24.10 +/- 7.56 0.128% * 0.0629% (0.19 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 108 19.14 +/- 5.56 0.798% * 0.0097% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 64 24.25 +/- 7.35 0.247% * 0.0214% (0.06 1.0 0.02 0.02) = 0.000% HN HIS+ 5 - HA MET 126 30.89 +/- 6.65 0.047% * 0.0907% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 56 23.02 +/- 7.43 0.556% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 56 23.95 +/- 7.09 0.307% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA HIS+ 4 24.26 +/- 7.56 0.169% * 0.0134% (0.04 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 56 18.45 +/- 5.54 0.311% * 0.0064% (0.02 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA HIS+ 4 25.39 +/- 4.30 0.076% * 0.0134% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 56 24.48 +/- 6.86 0.163% * 0.0021% (0.01 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA HIS+ 4 26.09 +/- 5.16 0.077% * 0.0037% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1009 (7.35, 4.28, 56.67 ppm): 25 chemical-shift based assignments, quality = 0.161, support = 0.0927, residual support = 0.335: HE22 GLN 102 - HA SER 85 11.41 +/- 2.94 9.559% * 24.6769% (0.19 0.12 0.02) = 37.473% kept HE22 GLN 102 - HA GLU- 75 10.37 +/- 2.26 9.529% * 19.1696% (0.16 0.12 0.13) = 29.017% kept HE ARG+ 53 - HA HIS+ 4 19.10 +/-10.28 8.367% * 6.3448% (0.07 0.09 2.36) = 8.433% kept HE22 GLN 102 - HA ARG+ 84 12.68 +/- 2.48 5.260% * 5.6406% (0.27 0.02 0.02) = 4.713% kept QE PHE 34 - HA SER 85 13.66 +/- 3.26 5.165% * 2.5829% (0.12 0.02 0.02) = 2.119% kept QE PHE 34 - HA ARG+ 84 15.51 +/- 3.37 3.223% * 3.6815% (0.18 0.02 0.02) = 1.885% kept HZ PHE 34 - HA SER 85 14.90 +/- 3.61 4.077% * 2.5829% (0.12 0.02 0.02) = 1.673% kept HZ2 TRP 51 - HA SER 85 17.20 +/- 4.46 3.584% * 2.5829% (0.12 0.02 0.02) = 1.470% kept HZ2 TRP 51 - HA HIS+ 4 15.86 +/- 8.50 8.003% * 1.0757% (0.05 0.02 6.27) = 1.368% kept HZ PHE 34 - HA ARG+ 84 16.94 +/- 3.79 2.335% * 3.6815% (0.18 0.02 0.02) = 1.366% kept QE PHE 34 - HA GLU- 75 13.53 +/- 1.95 3.639% * 2.1625% (0.10 0.02 0.02) = 1.250% kept HZ2 TRP 51 - HA ARG+ 84 18.73 +/- 4.63 2.103% * 3.6815% (0.18 0.02 0.02) = 1.230% kept HZ2 TRP 51 - HA GLU- 75 16.18 +/- 2.64 3.252% * 2.1625% (0.10 0.02 0.02) = 1.117% kept HZ PHE 34 - HA GLU- 75 14.75 +/- 2.26 2.890% * 2.1625% (0.10 0.02 0.02) = 0.993% kept HE ARG+ 53 - HA GLU- 75 21.16 +/- 4.52 1.917% * 2.9255% (0.14 0.02 0.02) = 0.891% kept HE ARG+ 53 - HA SER 85 21.81 +/- 4.99 1.596% * 3.4943% (0.17 0.02 0.02) = 0.886% kept HE ARG+ 53 - HA ARG+ 84 23.08 +/- 5.37 1.098% * 4.9805% (0.24 0.02 0.02) = 0.868% kept QE PHE 34 - HA HIS+ 4 15.27 +/- 4.47 4.504% * 1.0757% (0.05 0.02 0.02) = 0.770% kept HE22 GLN 102 - HA HIS+ 4 19.78 +/- 5.39 2.773% * 1.6481% (0.08 0.02 0.02) = 0.726% kept HE22 GLN 102 - HA LYS+ 108 15.39 +/- 3.88 5.631% * 0.6800% (0.03 0.02 0.02) = 0.608% kept HZ PHE 34 - HA HIS+ 4 17.17 +/- 4.97 2.898% * 1.0757% (0.05 0.02 0.02) = 0.495% kept QE PHE 34 - HA LYS+ 108 16.30 +/- 3.66 3.191% * 0.4438% (0.02 0.02 0.02) = 0.225% kept HE ARG+ 53 - HA LYS+ 108 26.95 +/- 6.90 1.730% * 0.6005% (0.03 0.02 0.02) = 0.165% kept HZ PHE 34 - HA LYS+ 108 18.11 +/- 3.87 2.111% * 0.4438% (0.02 0.02 0.02) = 0.149% kept HZ2 TRP 51 - HA LYS+ 108 22.01 +/- 4.67 1.565% * 0.4438% (0.02 0.02 0.02) = 0.110% kept Distance limit 5.50 A violated in 8 structures by 1.34 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1012 (4.80, 4.28, 56.88 ppm): 35 chemical-shift based assignments, quality = 0.178, support = 2.3, residual support = 5.6: HA GLU- 107 - HA LYS+ 108 4.70 +/- 0.15 19.999% * 22.7854% (0.14 2.57 6.96) = 46.118% kept HA ASN 89 - HA SER 85 6.40 +/- 2.14 12.136% * 32.1617% (0.20 2.42 5.93) = 39.502% kept HA ASN 89 - HA ARG+ 84 9.16 +/- 2.11 3.793% * 20.9590% (0.22 1.49 0.57) = 8.046% kept HA ASN 89 - HA GLU- 75 10.75 +/- 2.11 2.747% * 12.1206% (0.16 1.16 0.12) = 3.370% kept HA GLU- 107 - HA ARG+ 84 12.34 +/- 4.64 5.937% * 0.7562% (0.58 0.02 0.11) = 0.454% kept HA LYS+ 113 - HA ARG+ 84 14.46 +/- 4.02 4.855% * 0.8934% (0.69 0.02 0.02) = 0.439% kept HA PRO 116 - HA SER 85 10.26 +/- 3.52 4.421% * 0.5786% (0.45 0.02 0.02) = 0.259% kept HA LYS+ 113 - HA SER 85 12.95 +/- 3.79 2.901% * 0.8404% (0.65 0.02 0.02) = 0.247% kept HA GLU- 107 - HA SER 85 11.79 +/- 3.10 2.822% * 0.7114% (0.55 0.02 0.02) = 0.203% kept HA ASN 15 - HA ARG+ 84 17.94 +/- 5.02 3.039% * 0.5690% (0.44 0.02 0.02) = 0.175% kept HA PRO 116 - HA ARG+ 84 12.21 +/- 3.27 2.133% * 0.6151% (0.47 0.02 0.02) = 0.133% kept HA ASN 15 - HA SER 85 16.38 +/- 4.64 2.218% * 0.5353% (0.41 0.02 0.02) = 0.120% kept HA PRO 116 - HA GLU- 75 15.07 +/- 4.93 2.456% * 0.4562% (0.35 0.02 0.02) = 0.113% kept HA MET 97 - HA GLU- 75 10.94 +/- 2.92 4.451% * 0.2411% (0.19 0.02 0.25) = 0.109% kept HA ASN 89 - HA GLU- 56 17.22 +/- 5.91 1.905% * 0.4912% (0.07 0.11 0.02) = 0.095% HA GLU- 107 - HA GLU- 75 13.98 +/- 3.84 1.438% * 0.5610% (0.43 0.02 0.02) = 0.082% HA ASN 15 - HA GLU- 75 15.65 +/- 4.74 1.520% * 0.4221% (0.32 0.02 0.02) = 0.065% HA ASP- 115 - HA SER 85 12.22 +/- 3.05 1.551% * 0.4127% (0.32 0.02 0.02) = 0.065% HA ASP- 115 - HA GLU- 56 22.65 +/- 8.26 3.573% * 0.1343% (0.10 0.02 0.02) = 0.049% HA LYS+ 113 - HA LYS+ 108 13.09 +/- 2.96 2.284% * 0.2091% (0.16 0.02 0.02) = 0.048% HA PRO 116 - HA GLU- 56 21.67 +/- 6.64 2.153% * 0.1882% (0.14 0.02 0.02) = 0.041% HA ASP- 115 - HA ARG+ 84 13.88 +/- 2.48 0.915% * 0.4387% (0.34 0.02 0.02) = 0.041% HA LYS+ 113 - HA GLU- 75 17.12 +/- 3.71 0.564% * 0.6627% (0.51 0.02 0.02) = 0.038% HA ASP- 115 - HA GLU- 75 16.21 +/- 4.91 1.124% * 0.3254% (0.25 0.02 0.02) = 0.037% HA MET 97 - HA SER 85 16.00 +/- 3.18 0.957% * 0.3058% (0.24 0.02 0.02) = 0.030% HA MET 97 - HA ARG+ 84 16.29 +/- 3.26 0.885% * 0.3250% (0.25 0.02 0.02) = 0.029% HA ASP- 115 - HA LYS+ 108 15.80 +/- 3.91 1.864% * 0.1027% (0.08 0.02 0.02) = 0.019% HA LYS+ 113 - HA GLU- 56 22.93 +/- 7.53 0.574% * 0.2734% (0.21 0.02 0.02) = 0.016% HA ASN 15 - HA GLU- 56 17.64 +/- 5.77 0.781% * 0.1741% (0.13 0.02 0.02) = 0.014% HA ASN 15 - HA LYS+ 108 19.66 +/- 4.57 0.749% * 0.1332% (0.10 0.02 0.02) = 0.010% HA PRO 116 - HA LYS+ 108 16.49 +/- 3.21 0.659% * 0.1440% (0.11 0.02 0.02) = 0.010% HA GLU- 107 - HA GLU- 56 23.54 +/- 6.54 0.339% * 0.2314% (0.18 0.02 0.02) = 0.008% HA ASN 89 - HA LYS+ 108 13.04 +/- 0.96 1.031% * 0.0660% (0.05 0.02 0.02) = 0.007% HA MET 97 - HA LYS+ 108 18.30 +/- 4.48 0.709% * 0.0761% (0.06 0.02 0.02) = 0.005% HA MET 97 - HA GLU- 56 18.26 +/- 3.71 0.515% * 0.0995% (0.08 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1014 (4.44, 4.25, 56.86 ppm): 104 chemical-shift based assignments, quality = 0.172, support = 2.27, residual support = 5.46: O HA PRO 86 - HA SER 85 4.39 +/- 0.03 6.698% * 19.8435% (0.06 10.0 1.00 1.72 3.43) = 40.389% kept HA ASN 89 - HA GLU- 18 7.98 +/- 5.53 6.987% * 7.8321% (0.08 1.0 1.00 4.46 15.73) = 16.629% kept HA VAL 73 - HA GLU- 75 6.78 +/- 0.62 1.893% * 26.3689% (0.49 1.0 1.00 2.58 1.92) = 15.171% kept HA ASN 89 - HA SER 85 6.40 +/- 2.14 4.215% * 10.9788% (0.22 1.0 1.00 2.42 5.93) = 14.061% kept HA ASN 89 - HA ARG+ 84 9.16 +/- 2.11 1.073% * 9.3687% (0.30 1.0 1.00 1.49 0.57) = 3.056% kept HA ILE 101 - HA GLU- 75 6.21 +/- 1.47 4.792% * 1.6044% (0.15 1.0 1.00 0.50 12.65) = 2.336% kept HA ASN 89 - HA GLU- 75 10.75 +/- 2.11 0.727% * 10.3382% (0.43 1.0 1.00 1.16 0.12) = 2.285% kept HA GLU- 50 - HA GLU- 56 8.98 +/- 3.45 4.419% * 1.3842% (0.16 1.0 1.00 0.41 0.55) = 1.859% kept HA PRO 86 - HA ARG+ 84 6.77 +/- 0.20 1.827% * 1.0885% (0.08 1.0 1.00 0.68 0.18) = 0.604% kept HA ILE 100 - HA GLU- 75 7.12 +/- 2.76 5.803% * 0.3337% (0.14 1.0 1.00 0.12 0.02) = 0.588% kept HA LYS+ 111 - HA GLU- 109 6.59 +/- 0.72 2.174% * 0.8494% (0.12 1.0 1.00 0.34 0.02) = 0.561% kept HA VAL 73 - HA GLU- 18 9.89 +/- 3.54 1.365% * 1.3225% (0.10 1.0 1.00 0.66 0.02) = 0.549% kept HA CYS 121 - HA GLU- 75 13.63 +/- 6.50 5.281% * 0.1467% (0.35 1.0 1.00 0.02 0.17) = 0.235% kept HA VAL 99 - HA GLU- 75 8.79 +/- 3.15 4.084% * 0.1467% (0.35 1.0 1.00 0.02 0.02) = 0.182% kept HA ASN 89 - HA GLU- 56 17.22 +/- 5.91 0.831% * 0.6493% (0.27 1.0 1.00 0.11 0.02) = 0.164% kept HA LYS+ 111 - HA ARG+ 84 15.24 +/- 4.35 2.783% * 0.1767% (0.42 1.0 1.00 0.02 0.02) = 0.149% kept T HA VAL 73 - HA GLU- 109 13.56 +/- 3.99 0.984% * 0.4106% (0.10 1.0 10.00 0.02 0.02) = 0.123% kept HA LYS+ 111 - HA LYS+ 108 9.15 +/- 1.49 0.933% * 0.2880% (0.69 1.0 1.00 0.02 0.02) = 0.082% HA CYS 121 - HA ARG+ 84 12.48 +/- 5.71 2.593% * 0.1036% (0.25 1.0 1.00 0.02 0.02) = 0.082% HA LYS+ 111 - HA SER 85 13.82 +/- 3.45 1.984% * 0.1269% (0.30 1.0 1.00 0.02 0.02) = 0.077% HB THR 24 - HA ARG+ 84 20.01 +/- 6.04 1.319% * 0.1794% (0.43 1.0 1.00 0.02 0.02) = 0.072% HA VAL 73 - HA ARG+ 84 9.95 +/- 2.43 1.574% * 0.1446% (0.35 1.0 1.00 0.02 0.13) = 0.069% HA VAL 73 - HA SER 85 9.80 +/- 2.10 1.895% * 0.1039% (0.25 1.0 1.00 0.02 0.02) = 0.060% HA VAL 73 - HA LYS+ 108 14.28 +/- 4.46 0.594% * 0.2358% (0.56 1.0 1.00 0.02 0.02) = 0.043% HA LYS+ 66 - HA GLU- 75 14.90 +/- 5.47 0.835% * 0.1363% (0.33 1.0 1.00 0.02 0.02) = 0.035% HA THR 24 - HA ARG+ 84 19.39 +/- 5.82 2.078% * 0.0509% (0.12 1.0 1.00 0.02 0.02) = 0.032% HA HIS+ 14 - HA GLU- 12 6.93 +/- 0.83 2.096% * 0.0495% (0.12 1.0 1.00 0.02 0.02) = 0.032% HB THR 24 - HA GLU- 56 14.82 +/- 3.99 0.620% * 0.1623% (0.39 1.0 1.00 0.02 0.02) = 0.031% HA HIS+ 14 - HA GLU- 75 17.19 +/- 4.86 0.884% * 0.0800% (0.19 1.0 1.00 0.02 0.02) = 0.021% HA ASN 89 - HA LYS+ 108 13.04 +/- 0.96 0.274% * 0.2055% (0.49 1.0 1.00 0.02 0.02) = 0.017% HB THR 24 - HA GLU- 12 17.74 +/- 7.11 0.357% * 0.1573% (0.38 1.0 1.00 0.02 0.02) = 0.017% HA LYS+ 111 - HA GLU- 56 24.15 +/- 7.64 0.323% * 0.1598% (0.38 1.0 1.00 0.02 0.02) = 0.016% HA LYS+ 111 - HA GLU- 75 17.88 +/- 4.13 0.202% * 0.2500% (0.60 1.0 1.00 0.02 0.02) = 0.015% HA CYS 121 - HA SER 85 12.82 +/- 3.96 0.623% * 0.0744% (0.18 1.0 1.00 0.02 0.02) = 0.014% HB THR 24 - HA GLU- 75 18.55 +/- 4.44 0.168% * 0.2540% (0.61 1.0 1.00 0.02 0.02) = 0.013% HA VAL 99 - HA GLU- 12 17.87 +/- 5.91 0.450% * 0.0909% (0.22 1.0 1.00 0.02 0.02) = 0.012% HB THR 24 - HA SER 85 18.58 +/- 5.68 0.316% * 0.1289% (0.31 1.0 1.00 0.02 0.02) = 0.012% HA LYS+ 66 - HA ARG+ 84 19.11 +/- 5.00 0.391% * 0.0963% (0.23 1.0 1.00 0.02 0.02) = 0.011% HA VAL 99 - HA GLU- 18 12.34 +/- 4.01 1.163% * 0.0288% (0.07 1.0 1.00 0.02 0.02) = 0.010% HA CYS 121 - HA LYS+ 108 18.58 +/- 5.71 0.197% * 0.1690% (0.40 1.0 1.00 0.02 0.02) = 0.010% HA PRO 86 - HA GLU- 56 20.51 +/- 7.93 1.079% * 0.0290% (0.07 1.0 1.00 0.02 0.02) = 0.010% HA ILE 101 - HA GLU- 18 11.05 +/- 3.50 2.298% * 0.0127% (0.03 1.0 1.00 0.02 0.02) = 0.009% HA ILE 101 - HA ARG+ 84 10.80 +/- 1.95 0.628% * 0.0456% (0.11 1.0 1.00 0.02 0.02) = 0.009% HA LYS+ 111 - HA GLU- 12 23.31 +/- 6.87 0.170% * 0.1549% (0.37 1.0 1.00 0.02 0.02) = 0.008% HA VAL 99 - HA GLU- 56 15.74 +/- 3.53 0.277% * 0.0938% (0.22 1.0 1.00 0.02 0.02) = 0.008% HA PRO 86 - HA LYS+ 108 13.83 +/- 3.47 0.489% * 0.0523% (0.12 1.0 1.00 0.02 0.02) = 0.008% HA LYS+ 66 - HA GLU- 56 14.35 +/- 3.16 0.291% * 0.0871% (0.21 1.0 1.00 0.02 0.02) = 0.008% HA ILE 101 - HA LYS+ 108 15.91 +/- 2.95 0.312% * 0.0744% (0.18 1.0 1.00 0.02 0.02) = 0.007% HA VAL 73 - HA GLU- 12 18.23 +/- 4.51 0.180% * 0.1268% (0.30 1.0 1.00 0.02 0.02) = 0.007% HA VAL 99 - HA ARG+ 84 15.45 +/- 3.06 0.219% * 0.1036% (0.25 1.0 1.00 0.02 0.02) = 0.007% HB THR 24 - HA LYS+ 108 23.16 +/- 5.07 0.076% * 0.2925% (0.70 1.0 1.00 0.02 0.02) = 0.007% HA VAL 73 - HA GLU- 56 18.97 +/- 4.74 0.164% * 0.1309% (0.31 1.0 1.00 0.02 0.02) = 0.007% HA ILE 100 - HA GLU- 12 17.00 +/- 5.66 0.600% * 0.0357% (0.09 1.0 1.00 0.02 0.02) = 0.007% HA ILE 100 - HA SER 85 13.14 +/- 3.04 0.721% * 0.0293% (0.07 1.0 1.00 0.02 0.02) = 0.006% HA ILE 101 - HA SER 85 10.48 +/- 2.30 0.626% * 0.0328% (0.08 1.0 1.00 0.02 0.02) = 0.006% HA HIS+ 14 - HA LYS+ 108 20.95 +/- 6.03 0.214% * 0.0921% (0.22 1.0 1.00 0.02 0.02) = 0.006% HA ASN 89 - HA GLU- 109 11.70 +/- 1.88 0.546% * 0.0358% (0.09 1.0 1.00 0.02 0.02) = 0.006% HA ILE 100 - HA GLU- 18 11.56 +/- 3.73 1.653% * 0.0113% (0.03 1.0 1.00 0.02 0.02) = 0.006% HA VAL 99 - HA LYS+ 108 19.51 +/- 2.97 0.109% * 0.1690% (0.40 1.0 1.00 0.02 0.02) = 0.006% HA GLU- 50 - HA LYS+ 108 24.30 +/- 5.08 0.150% * 0.1227% (0.29 1.0 1.00 0.02 0.02) = 0.006% HA ASN 89 - HA GLU- 12 17.40 +/- 4.68 0.166% * 0.1105% (0.26 1.0 1.00 0.02 0.02) = 0.006% HA VAL 99 - HA SER 85 15.42 +/- 2.98 0.237% * 0.0744% (0.18 1.0 1.00 0.02 0.02) = 0.005% HA PRO 86 - HA GLU- 75 13.44 +/- 2.86 0.387% * 0.0454% (0.11 1.0 1.00 0.02 0.02) = 0.005% HA CYS 121 - HA GLU- 12 23.02 +/- 6.47 0.192% * 0.0909% (0.22 1.0 1.00 0.02 0.02) = 0.005% HA ILE 101 - HA GLU- 56 15.59 +/- 4.41 0.413% * 0.0413% (0.10 1.0 1.00 0.02 0.02) = 0.005% HA ILE 100 - HA ARG+ 84 13.25 +/- 2.85 0.406% * 0.0408% (0.10 1.0 1.00 0.02 0.02) = 0.005% HA LYS+ 111 - HA GLU- 18 16.44 +/- 5.79 0.331% * 0.0492% (0.12 1.0 1.00 0.02 0.02) = 0.005% HA ILE 101 - HA GLU- 12 17.23 +/- 4.78 0.391% * 0.0400% (0.10 1.0 1.00 0.02 0.02) = 0.005% HA THR 24 - HA GLU- 56 14.58 +/- 3.21 0.338% * 0.0461% (0.11 1.0 1.00 0.02 0.02) = 0.005% HA CYS 121 - HA GLU- 56 23.94 +/- 7.20 0.166% * 0.0938% (0.22 1.0 1.00 0.02 0.02) = 0.005% HB THR 24 - HA GLU- 18 16.94 +/- 3.26 0.304% * 0.0499% (0.12 1.0 1.00 0.02 0.02) = 0.005% HA THR 24 - HA GLU- 75 17.79 +/- 4.21 0.204% * 0.0720% (0.17 1.0 1.00 0.02 0.02) = 0.004% HA ILE 100 - HA GLU- 56 15.35 +/- 4.01 0.395% * 0.0369% (0.09 1.0 1.00 0.02 0.02) = 0.004% HA GLU- 50 - HA GLU- 75 18.43 +/- 3.70 0.132% * 0.1065% (0.25 1.0 1.00 0.02 0.02) = 0.004% HA THR 24 - HA GLU- 12 17.57 +/- 6.67 0.308% * 0.0446% (0.11 1.0 1.00 0.02 0.02) = 0.004% HA THR 24 - HA SER 85 17.94 +/- 5.38 0.337% * 0.0366% (0.09 1.0 1.00 0.02 0.02) = 0.004% HA LYS+ 66 - HA GLU- 18 13.19 +/- 3.02 0.458% * 0.0268% (0.06 1.0 1.00 0.02 0.02) = 0.004% HA GLU- 50 - HA GLU- 109 22.74 +/- 5.91 0.554% * 0.0214% (0.05 1.0 1.00 0.02 0.02) = 0.004% HA LYS+ 66 - HA GLU- 12 19.84 +/- 4.41 0.139% * 0.0844% (0.20 1.0 1.00 0.02 0.02) = 0.004% HA LYS+ 66 - HA LYS+ 108 21.64 +/- 3.73 0.067% * 0.1570% (0.38 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 66 - HA SER 85 18.16 +/- 3.75 0.138% * 0.0692% (0.17 1.0 1.00 0.02 0.02) = 0.003% HA ILE 100 - HA LYS+ 108 17.76 +/- 2.85 0.139% * 0.0664% (0.16 1.0 1.00 0.02 0.02) = 0.003% HA HIS+ 14 - HA ARG+ 84 19.76 +/- 4.35 0.157% * 0.0565% (0.14 1.0 1.00 0.02 0.02) = 0.003% HA PRO 86 - HA GLU- 109 12.32 +/- 3.47 0.955% * 0.0091% (0.02 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 50 - HA ARG+ 84 20.91 +/- 4.20 0.110% * 0.0753% (0.18 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 50 - HA GLU- 12 20.36 +/- 5.08 0.124% * 0.0660% (0.16 1.0 1.00 0.02 0.02) = 0.002% HA HIS+ 14 - HA SER 85 18.33 +/- 4.17 0.194% * 0.0406% (0.10 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 50 - HA SER 85 19.45 +/- 3.95 0.143% * 0.0541% (0.13 1.0 1.00 0.02 0.02) = 0.002% HA HIS+ 14 - HA GLU- 56 19.94 +/- 5.51 0.140% * 0.0511% (0.12 1.0 1.00 0.02 0.02) = 0.002% HA CYS 121 - HA GLU- 18 17.75 +/- 5.01 0.236% * 0.0288% (0.07 1.0 1.00 0.02 0.02) = 0.002% HA THR 24 - HA LYS+ 108 22.80 +/- 4.49 0.081% * 0.0830% (0.20 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 50 - HA GLU- 18 16.25 +/- 3.60 0.320% * 0.0209% (0.05 1.0 1.00 0.02 0.02) = 0.002% HB THR 24 - HA GLU- 109 21.30 +/- 5.09 0.127% * 0.0509% (0.12 1.0 1.00 0.02 0.02) = 0.002% HA HIS+ 14 - HA GLU- 18 11.91 +/- 1.59 0.406% * 0.0157% (0.04 1.0 1.00 0.02 0.02) = 0.002% HA ILE 101 - HA GLU- 109 14.94 +/- 2.84 0.460% * 0.0130% (0.03 1.0 1.00 0.02 0.02) = 0.002% HA CYS 121 - HA GLU- 109 17.36 +/- 4.55 0.200% * 0.0294% (0.07 1.0 1.00 0.02 0.02) = 0.002% HA PRO 86 - HA GLU- 18 13.81 +/- 5.48 0.572% * 0.0089% (0.02 1.0 1.00 0.02 0.02) = 0.002% HA VAL 99 - HA GLU- 109 18.43 +/- 2.72 0.123% * 0.0294% (0.07 1.0 1.00 0.02 0.02) = 0.001% HA THR 24 - HA GLU- 18 16.21 +/- 2.79 0.227% * 0.0142% (0.03 1.0 1.00 0.02 0.02) = 0.001% HA PRO 86 - HA GLU- 12 21.71 +/- 6.18 0.095% * 0.0281% (0.07 1.0 1.00 0.02 0.02) = 0.001% HA HIS+ 14 - HA GLU- 109 20.22 +/- 5.12 0.147% * 0.0160% (0.04 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 66 - HA GLU- 109 20.41 +/- 3.10 0.083% * 0.0273% (0.07 1.0 1.00 0.02 0.02) = 0.001% HA ILE 100 - HA GLU- 109 16.63 +/- 2.89 0.165% * 0.0116% (0.03 1.0 1.00 0.02 0.02) = 0.001% HA THR 24 - HA GLU- 109 20.92 +/- 4.75 0.122% * 0.0144% (0.03 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1021 (4.26, 4.26, 56.70 ppm): 5 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 HIS+ 4 - HA HIS+ 4 (0.18) kept HA LYS+ 108 - HA LYS+ 108 (0.12) kept Peak 1032 (4.22, 4.21, 56.84 ppm): 6 diagonal assignments: HA GLU- 12 - HA GLU- 12 (0.89) kept 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): 91 chemical-shift based assignments, quality = 0.523, support = 3.43, residual support = 31.4: O HB2 LYS+ 108 - HA LYS+ 108 2.72 +/- 0.18 15.601% * 67.6923% (0.65 10.0 1.00 3.58 30.68) = 74.279% kept O T HB3 GLU- 75 - HA GLU- 75 2.72 +/- 0.19 15.522% * 18.1544% (0.17 10.0 10.00 3.24 36.94) = 19.820% kept O HB2 GLU- 18 - HA GLU- 18 2.67 +/- 0.31 17.343% * 3.2301% (0.04 10.0 1.00 1.68 30.73) = 3.940% kept HG2 PRO 86 - HA SER 85 4.43 +/- 0.18 3.673% * 7.2444% (0.39 1.0 1.00 3.57 3.43) = 1.872% kept T HB2 HIS+ 14 - HA GLU- 12 7.13 +/- 0.62 0.907% * 0.1432% (0.14 1.0 10.00 0.02 0.02) = 0.009% T HB2 HIS+ 14 - HA GLU- 75 17.45 +/- 4.77 0.223% * 0.5664% (0.54 1.0 10.00 0.02 0.02) = 0.009% HG3 PRO 104 - HA SER 85 6.69 +/- 2.11 3.528% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.006% HG3 PRO 104 - HA ARG+ 84 8.57 +/- 2.54 2.735% * 0.0294% (0.28 1.0 1.00 0.02 0.02) = 0.006% HG2 PRO 116 - HA GLU- 56 21.29 +/- 6.99 4.543% * 0.0164% (0.16 1.0 1.00 0.02 0.02) = 0.005% T HB2 HIS+ 14 - HA LYS+ 108 20.99 +/- 6.02 0.111% * 0.4883% (0.47 1.0 10.00 0.02 0.02) = 0.004% HG2 PRO 86 - HA GLU- 56 19.07 +/- 8.19 1.161% * 0.0386% (0.37 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - HA GLU- 75 11.67 +/- 3.11 0.738% * 0.0531% (0.51 1.0 1.00 0.02 0.02) = 0.003% T HB3 GLU- 75 - HA LYS+ 108 16.04 +/- 4.43 0.246% * 0.1565% (0.15 1.0 10.00 0.02 0.02) = 0.003% HG2 PRO 86 - HA ARG+ 84 7.98 +/- 0.79 0.709% * 0.0518% (0.49 1.0 1.00 0.02 0.18) = 0.003% HG2 PRO 86 - HA LYS+ 108 13.31 +/- 3.58 0.660% * 0.0548% (0.52 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - HA SER 85 9.22 +/- 2.56 0.859% * 0.0339% (0.32 1.0 1.00 0.02 0.02) = 0.002% T HB2 HIS+ 14 - HA GLU- 56 20.65 +/- 6.11 0.082% * 0.3439% (0.33 1.0 10.00 0.02 0.02) = 0.002% HB VAL 105 - HA ARG+ 84 10.77 +/- 3.55 0.642% * 0.0433% (0.41 1.0 1.00 0.02 0.02) = 0.002% HB VAL 105 - HA LYS+ 108 8.70 +/- 1.44 0.557% * 0.0458% (0.44 1.0 1.00 0.02 0.37) = 0.002% HG2 GLU- 64 - HA GLU- 56 13.31 +/- 4.32 0.978% * 0.0238% (0.23 1.0 1.00 0.02 0.12) = 0.002% HG3 PRO 104 - HA GLU- 18 8.17 +/- 5.03 7.581% * 0.0030% (0.03 1.0 1.00 0.02 1.34) = 0.002% HG3 PRO 104 - HA GLU- 75 9.06 +/- 2.20 0.613% * 0.0360% (0.34 1.0 1.00 0.02 0.68) = 0.002% HB2 LYS+ 108 - HA GLU- 75 16.02 +/- 4.62 0.258% * 0.0785% (0.75 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA ARG+ 84 14.06 +/- 4.30 0.282% * 0.0640% (0.61 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA GLU- 75 12.91 +/- 3.21 0.248% * 0.0636% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA SER 85 13.21 +/- 3.34 0.311% * 0.0502% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA SER 85 12.79 +/- 5.03 0.446% * 0.0294% (0.28 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HA SER 85 9.20 +/- 4.09 0.736% * 0.0173% (0.16 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA GLU- 56 18.61 +/- 4.93 0.106% * 0.1102% (0.11 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA LYS+ 108 16.11 +/- 5.43 0.291% * 0.0397% (0.38 1.0 1.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA GLU- 18 12.11 +/- 1.33 0.217% * 0.0473% (0.05 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA GLU- 12 19.19 +/- 5.08 0.214% * 0.0459% (0.04 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA GLU- 18 12.27 +/- 5.33 1.808% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA GLU- 75 14.38 +/- 3.38 0.208% * 0.0461% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - HA SER 85 12.62 +/- 3.29 0.753% * 0.0125% (0.12 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HA ARG+ 84 11.27 +/- 3.73 0.390% * 0.0220% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HA ARG+ 84 9.79 +/- 2.35 0.554% * 0.0148% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HA GLU- 75 14.39 +/- 4.11 0.294% * 0.0270% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HA SER 85 12.73 +/- 3.24 0.448% * 0.0155% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA ARG+ 84 15.18 +/- 4.76 0.185% * 0.0376% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA ARG+ 84 14.41 +/- 3.76 0.305% * 0.0199% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 75 19.38 +/- 5.86 0.152% * 0.0393% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 56 19.09 +/- 6.46 0.183% * 0.0322% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 12.66 +/- 1.47 0.187% * 0.0310% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA LYS+ 108 12.17 +/- 2.14 0.271% * 0.0210% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA LYS+ 108 15.03 +/- 3.91 0.236% * 0.0233% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA ARG+ 84 14.39 +/- 3.54 0.316% * 0.0159% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 75 17.05 +/- 4.34 0.187% * 0.0243% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA ARG+ 84 19.82 +/- 4.90 0.097% * 0.0462% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 18 11.11 +/- 4.05 0.979% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 56 18.24 +/- 5.57 0.152% * 0.0280% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 56 15.47 +/- 4.66 0.513% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA SER 85 18.52 +/- 4.50 0.112% * 0.0362% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA SER 85 10.96 +/- 2.28 0.341% * 0.0116% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 75 14.09 +/- 3.22 0.290% * 0.0135% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 85 14.90 +/- 3.44 0.444% * 0.0086% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 18 12.90 +/- 3.11 0.251% * 0.0152% (0.01 1.0 10.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 12 18.99 +/- 5.90 0.282% * 0.0134% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 12 22.88 +/- 8.75 0.189% * 0.0199% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 18 7.77 +/- 2.45 3.117% * 0.0011% (0.01 1.0 1.00 0.02 0.26) = 0.000% HB2 PRO 112 - HA LYS+ 108 12.69 +/- 1.79 0.200% * 0.0168% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 17.75 +/- 5.24 0.146% * 0.0219% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 12 14.77 +/- 3.87 0.266% * 0.0116% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 24.49 +/- 6.97 0.058% * 0.0477% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 75 17.06 +/- 3.81 0.134% * 0.0195% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 75 17.71 +/- 3.89 0.188% * 0.0135% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 56 23.02 +/- 7.62 0.156% * 0.0148% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 16.20 +/- 4.94 0.317% * 0.0066% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA ARG+ 84 16.78 +/- 3.57 0.169% * 0.0110% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 12 22.47 +/- 7.04 0.359% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA ARG+ 84 23.33 +/- 5.00 0.053% * 0.0320% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 56 15.59 +/- 3.78 0.192% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 56 22.99 +/- 7.58 0.121% * 0.0118% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 12 22.48 +/- 6.92 0.212% * 0.0062% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA LYS+ 108 17.73 +/- 3.63 0.101% * 0.0116% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA SER 85 22.34 +/- 4.24 0.046% * 0.0251% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 12 20.71 +/- 4.84 0.069% * 0.0161% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 108 25.67 +/- 4.67 0.027% * 0.0338% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 12 20.87 +/- 6.44 0.130% * 0.0068% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 12 17.82 +/- 3.83 0.096% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 18 14.22 +/- 5.49 0.308% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA ARG+ 84 20.90 +/- 3.94 0.057% * 0.0110% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 18 14.41 +/- 3.89 0.448% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA SER 85 19.76 +/- 3.52 0.056% * 0.0086% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 18 15.82 +/- 5.66 0.218% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 12 16.31 +/- 3.00 0.124% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA LYS+ 108 23.96 +/- 3.73 0.032% * 0.0116% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 12 24.35 +/- 5.19 0.033% * 0.0099% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 18 15.79 +/- 5.79 0.202% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 18 18.58 +/- 3.64 0.068% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 12 20.40 +/- 3.89 0.053% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1052 (1.96, 4.22, 56.81 ppm): 88 chemical-shift based assignments, quality = 0.433, support = 3.12, residual support = 26.0: O HB3 GLU- 109 - HA GLU- 109 2.58 +/- 0.20 24.655% * 72.8522% (0.46 10.0 1.00 3.12 26.29) = 90.471% kept O HB2 LYS+ 108 - HA LYS+ 108 2.72 +/- 0.18 20.964% * 6.4620% (0.04 10.0 1.00 3.58 30.68) = 6.823% kept HB VAL 13 - HA GLU- 12 5.23 +/- 0.66 3.656% * 8.1138% (0.84 1.0 1.00 1.22 1.46) = 1.494% kept HB3 GLU- 109 - HA LYS+ 108 5.60 +/- 0.29 2.528% * 4.9343% (0.21 1.0 1.00 3.03 7.67) = 0.628% kept HB3 LYS+ 55 - HA GLU- 56 4.34 +/- 0.48 5.631% * 0.9941% (0.04 1.0 1.00 3.34 14.20) = 0.282% kept HB2 LYS+ 108 - HA GLU- 109 5.75 +/- 0.39 2.427% * 1.4459% (0.09 1.0 1.00 2.00 7.67) = 0.177% kept T HB VAL 122 - HA LYS+ 44 20.51 +/- 7.10 3.474% * 0.2534% (0.16 1.0 10.00 0.02 0.02) = 0.044% T HB2 GLU- 75 - HA GLU- 12 19.67 +/- 5.21 0.408% * 0.7046% (0.44 1.0 10.00 0.02 0.02) = 0.014% T HB2 GLU- 75 - HA GLU- 109 15.69 +/- 4.36 0.579% * 0.3841% (0.24 1.0 10.00 0.02 0.02) = 0.011% HG3 PRO 104 - HA GLU- 18 8.17 +/- 5.03 9.797% * 0.0225% (0.14 1.0 1.00 0.02 1.34) = 0.011% T HB2 GLU- 75 - HA MET 126 17.44 +/- 6.57 0.242% * 0.2405% (0.15 1.0 10.00 0.02 0.02) = 0.003% T HB3 LYS+ 55 - HA LYS+ 44 14.20 +/- 3.58 0.274% * 0.1840% (0.12 1.0 10.00 0.02 0.02) = 0.003% T HB2 GLU- 75 - HA GLU- 18 13.36 +/- 3.14 0.267% * 0.1829% (0.12 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 116 - HA GLU- 56 20.97 +/- 6.79 5.749% * 0.0080% (0.05 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HA GLU- 109 8.31 +/- 1.98 1.942% * 0.0225% (0.14 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 31 - HA GLU- 18 8.32 +/- 2.34 1.548% * 0.0266% (0.17 1.0 1.00 0.02 0.26) = 0.002% T HB2 GLU- 75 - HA GLU- 64 20.31 +/- 5.43 0.108% * 0.3005% (0.19 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 116 - HA GLU- 109 12.35 +/- 3.01 0.412% * 0.0716% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HA LYS+ 44 8.73 +/- 2.28 1.330% * 0.0194% (0.12 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 75 - HA LYS+ 44 17.06 +/- 3.89 0.182% * 0.1333% (0.08 1.0 10.00 0.02 0.02) = 0.001% T HB VAL 13 - HA LYS+ 44 18.83 +/- 3.33 0.092% * 0.2512% (0.16 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA GLU- 12 21.82 +/- 7.10 0.171% * 0.1336% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HA GLU- 64 14.34 +/- 4.77 0.526% * 0.0415% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HA GLU- 109 18.97 +/- 4.97 0.291% * 0.0730% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA GLU- 109 11.45 +/- 1.84 0.397% * 0.0472% (0.30 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA GLU- 18 13.59 +/- 5.45 0.536% * 0.0341% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA GLU- 12 20.50 +/- 6.05 0.131% * 0.1313% (0.83 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HA GLU- 64 13.37 +/- 3.33 0.359% * 0.0437% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA GLU- 18 14.86 +/- 5.38 0.444% * 0.0347% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HA GLU- 12 16.42 +/- 2.79 0.150% * 0.1023% (0.65 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HA GLU- 18 11.60 +/- 2.52 0.441% * 0.0345% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HA LYS+ 108 21.00 +/- 6.91 0.428% * 0.0324% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HA GLU- 12 24.24 +/- 6.93 0.100% * 0.1339% (0.85 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HA GLU- 18 17.29 +/- 5.42 0.530% * 0.0253% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HA GLU- 109 20.02 +/- 6.20 0.175% * 0.0724% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HA GLU- 109 23.21 +/- 7.78 0.235% * 0.0530% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HA GLU- 64 24.67 +/- 7.63 0.185% * 0.0571% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA MET 126 20.29 +/- 6.42 0.236% * 0.0448% (0.28 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA GLU- 12 17.82 +/- 3.83 0.118% * 0.0866% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HA MET 126 12.84 +/- 0.79 0.209% * 0.0457% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 108 14.67 +/- 3.50 0.270% * 0.0320% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 109 16.09 +/- 3.06 0.142% * 0.0558% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 12 22.88 +/- 8.75 0.288% * 0.0265% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 22.40 +/- 6.69 0.176% * 0.0413% (0.26 1.0 1.00 0.02 0.02) = 0.000% T HB2 PRO 116 - HA LYS+ 44 17.12 +/- 3.25 0.113% * 0.0632% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 12 21.45 +/- 4.44 0.071% * 0.0972% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA MET 126 19.34 +/- 6.40 0.200% * 0.0296% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 12 20.39 +/- 6.37 0.167% * 0.0334% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 109 13.43 +/- 2.86 0.284% * 0.0182% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 64 19.26 +/- 3.13 0.136% * 0.0370% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 12.66 +/- 1.47 0.237% * 0.0211% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA LYS+ 108 20.18 +/- 5.51 0.148% * 0.0327% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 18 18.75 +/- 5.25 0.131% * 0.0348% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA LYS+ 108 16.16 +/- 4.72 0.244% * 0.0172% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA MET 126 21.31 +/- 7.29 0.118% * 0.0349% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 108 11.61 +/- 2.05 0.402% * 0.0101% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 18 13.76 +/- 5.20 0.453% * 0.0087% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 18 15.36 +/- 5.65 0.349% * 0.0107% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 16.20 +/- 4.94 0.474% * 0.0069% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 64 22.04 +/- 3.52 0.057% * 0.0560% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA MET 126 22.59 +/- 7.89 0.222% * 0.0141% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA LYS+ 108 17.52 +/- 3.04 0.125% * 0.0250% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA MET 126 22.95 +/- 5.86 0.063% * 0.0456% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 64 24.19 +/- 4.71 0.048% * 0.0570% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 44 17.46 +/- 3.57 0.107% * 0.0248% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA MET 126 24.91 +/- 7.75 0.058% * 0.0453% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 64 23.14 +/- 4.04 0.046% * 0.0566% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LYS+ 108 24.36 +/- 7.13 0.100% * 0.0237% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 44 15.22 +/- 2.04 0.138% * 0.0164% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA MET 126 27.15 +/- 9.63 0.062% * 0.0332% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA LYS+ 44 21.41 +/- 4.57 0.080% * 0.0253% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA MET 126 19.85 +/- 5.95 0.152% * 0.0114% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 56 23.09 +/- 7.17 0.184% * 0.0082% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA LYS+ 108 15.69 +/- 3.33 0.184% * 0.0081% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 56 20.96 +/- 6.26 0.704% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 56 14.74 +/- 3.22 0.210% * 0.0063% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 17.75 +/- 5.24 0.193% * 0.0053% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 64 21.94 +/- 3.71 0.068% * 0.0142% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 24.74 +/- 4.74 0.048% * 0.0176% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 56 19.97 +/- 4.50 0.094% * 0.0081% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 44 21.19 +/- 4.69 0.097% * 0.0078% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 22.79 +/- 8.00 0.230% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA GLU- 56 19.13 +/- 4.88 0.121% * 0.0043% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA MET 126 23.73 +/- 6.67 0.056% * 0.0090% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 64 25.61 +/- 5.18 0.043% * 0.0113% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 56 25.45 +/- 6.63 0.046% * 0.0082% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA LYS+ 44 23.33 +/- 3.81 0.061% * 0.0050% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 24.49 +/- 6.97 0.069% * 0.0016% (0.01 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 1053 (1.40, 4.21, 56.79 ppm): 84 chemical-shift based assignments, quality = 0.077, support = 3.76, residual support = 24.3: O T HG3 LYS+ 108 - HA LYS+ 108 3.00 +/- 0.56 23.003% * 33.6174% (0.05 10.0 10.00 4.09 30.68) = 66.211% kept HG3 LYS+ 108 - HA GLU- 109 4.63 +/- 1.15 12.568% * 12.9191% (0.17 1.0 1.00 2.36 7.67) = 13.902% kept HD3 LYS+ 44 - HA LYS+ 44 3.79 +/- 0.85 15.255% * 10.5507% (0.07 1.0 1.00 5.03 20.85) = 13.780% kept T QG2 THR 38 - HA LYS+ 44 7.86 +/- 1.32 1.938% * 25.6430% (0.14 1.0 10.00 0.57 0.02) = 4.256% kept HG LEU 74 - HA GLU- 18 10.28 +/- 3.32 2.769% * 3.3014% (0.09 1.0 1.00 1.13 0.78) = 0.783% kept QB ALA 42 - HA LYS+ 44 6.29 +/- 0.22 2.431% * 1.3570% (0.15 1.0 1.00 0.28 0.02) = 0.282% kept QB ALA 37 - HA GLU- 12 16.91 +/- 6.85 7.114% * 0.4035% (0.64 1.0 1.00 0.02 0.02) = 0.246% kept HB2 LYS+ 20 - HA GLU- 18 7.22 +/- 1.30 2.205% * 0.6072% (0.10 1.0 1.00 0.20 0.02) = 0.115% kept HD3 LYS+ 20 - HA LYS+ 44 11.90 +/- 2.84 0.859% * 0.9734% (0.17 1.0 1.00 0.18 0.02) = 0.072% HD3 LYS+ 20 - HA GLU- 18 8.03 +/- 1.93 4.450% * 0.1282% (0.20 1.0 1.00 0.02 0.02) = 0.049% T QG2 THR 39 - HA LYS+ 44 7.98 +/- 1.24 1.173% * 0.4198% (0.07 1.0 10.00 0.02 0.02) = 0.042% T QB ALA 37 - HA LYS+ 44 11.85 +/- 1.30 0.415% * 0.8957% (0.14 1.0 10.00 0.02 0.02) = 0.032% QG2 THR 38 - HA GLU- 12 15.07 +/- 4.81 0.463% * 0.4035% (0.64 1.0 1.00 0.02 0.02) = 0.016% HD3 LYS+ 20 - HA GLU- 12 15.50 +/- 3.65 0.344% * 0.4767% (0.75 1.0 1.00 0.02 0.02) = 0.014% HD3 LYS+ 113 - HA GLU- 12 22.86 +/- 8.97 1.938% * 0.0778% (0.12 1.0 1.00 0.02 0.02) = 0.013% QG2 THR 38 - HA GLU- 18 9.78 +/- 1.81 1.095% * 0.1085% (0.17 1.0 1.00 0.02 0.02) = 0.010% QB ALA 42 - HA GLU- 12 16.42 +/- 4.11 0.272% * 0.4371% (0.69 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 44 - HA GLU- 64 11.18 +/- 3.18 1.013% * 0.1012% (0.16 1.0 1.00 0.02 0.02) = 0.009% QB ALA 42 - HA GLU- 64 12.75 +/- 1.93 0.429% * 0.2338% (0.37 1.0 1.00 0.02 0.02) = 0.009% QG2 THR 38 - HA GLU- 109 16.72 +/- 4.46 0.311% * 0.2338% (0.37 1.0 1.00 0.02 0.02) = 0.006% QG2 THR 38 - HA GLU- 64 13.65 +/- 3.04 0.302% * 0.2158% (0.34 1.0 1.00 0.02 0.02) = 0.006% HD3 LYS+ 20 - HA MET 126 20.53 +/- 6.89 0.285% * 0.2263% (0.36 1.0 1.00 0.02 0.02) = 0.006% HD3 LYS+ 20 - HA GLU- 64 16.04 +/- 2.99 0.237% * 0.2550% (0.40 1.0 1.00 0.02 0.02) = 0.005% QB ALA 42 - HA GLU- 18 11.96 +/- 2.06 0.497% * 0.1175% (0.19 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 108 - HA GLU- 12 22.65 +/- 8.17 0.308% * 0.1891% (0.30 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 113 - HA MET 126 23.49 +/- 8.31 1.447% * 0.0369% (0.06 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 20 - HA GLU- 109 15.37 +/- 3.36 0.193% * 0.2762% (0.43 1.0 1.00 0.02 0.02) = 0.005% HB2 LYS+ 20 - HA GLU- 12 15.43 +/- 2.78 0.225% * 0.2259% (0.36 1.0 1.00 0.02 0.02) = 0.004% QB ALA 37 - HA MET 126 22.89 +/- 8.43 0.256% * 0.1916% (0.30 1.0 1.00 0.02 0.02) = 0.004% QB ALA 42 - HA GLU- 109 18.42 +/- 4.20 0.193% * 0.2533% (0.40 1.0 1.00 0.02 0.02) = 0.004% QB ALA 37 - HA GLU- 109 20.41 +/- 5.54 0.209% * 0.2338% (0.37 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 20 - HA GLU- 18 7.37 +/- 1.39 1.696% * 0.0268% (0.04 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 38 - HA MET 126 20.24 +/- 6.99 0.229% * 0.1916% (0.30 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 39 - HA GLU- 109 18.26 +/- 5.16 0.398% * 0.1096% (0.17 1.0 1.00 0.02 0.02) = 0.004% HG LEU 74 - HA GLU- 12 17.71 +/- 4.10 0.197% * 0.2173% (0.34 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 39 - HA GLU- 12 17.17 +/- 4.82 0.215% * 0.1891% (0.30 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 20 - HA LYS+ 44 11.18 +/- 2.23 0.780% * 0.0501% (0.08 1.0 1.00 0.02 0.02) = 0.003% QB ALA 37 - HA GLU- 18 13.27 +/- 2.35 0.345% * 0.1085% (0.17 1.0 1.00 0.02 0.02) = 0.003% QB ALA 37 - HA GLU- 64 17.04 +/- 3.44 0.170% * 0.2158% (0.34 1.0 1.00 0.02 0.02) = 0.003% HG LEU 74 - HA GLU- 109 14.23 +/- 2.87 0.281% * 0.1259% (0.20 1.0 1.00 0.02 0.02) = 0.003% HG LEU 74 - HA GLU- 64 17.13 +/- 4.10 0.292% * 0.1162% (0.18 1.0 1.00 0.02 0.02) = 0.003% HG LEU 74 - HA MET 126 17.94 +/- 6.87 0.327% * 0.1032% (0.16 1.0 1.00 0.02 0.02) = 0.003% T HG3 LYS+ 108 - HA LYS+ 44 22.87 +/- 3.84 0.079% * 0.4198% (0.07 1.0 10.00 0.02 0.02) = 0.003% HB2 LYS+ 20 - HA MET 126 20.07 +/- 7.39 0.271% * 0.1073% (0.17 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 39 - HA GLU- 18 12.02 +/- 2.70 0.547% * 0.0509% (0.08 1.0 1.00 0.02 0.02) = 0.002% QB ALA 42 - HA MET 126 20.87 +/- 7.27 0.133% * 0.2076% (0.33 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 78 - HA GLU- 64 25.34 +/- 7.15 0.449% * 0.0600% (0.09 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 39 - HA GLU- 64 14.03 +/- 2.24 0.264% * 0.1012% (0.16 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA GLU- 109 15.14 +/- 3.10 0.201% * 0.1309% (0.21 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 113 - HA GLU- 109 12.54 +/- 2.39 0.565% * 0.0450% (0.07 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 78 - HA MET 126 19.39 +/- 6.90 0.454% * 0.0533% (0.08 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA GLU- 64 15.98 +/- 2.79 0.194% * 0.1208% (0.19 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HA GLU- 18 15.99 +/- 4.04 0.431% * 0.0509% (0.08 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 20 - HA GLU- 12 15.30 +/- 2.67 0.211% * 0.0997% (0.16 1.0 1.00 0.02 0.02) = 0.002% T HG2 LYS+ 78 - HA LYS+ 44 22.95 +/- 4.38 0.076% * 0.2490% (0.04 1.0 10.00 0.02 0.02) = 0.002% HB3 LYS+ 20 - HA MET 126 20.43 +/- 7.54 0.377% * 0.0474% (0.07 1.0 1.00 0.02 0.02) = 0.002% HG LEU 74 - HA LYS+ 44 13.27 +/- 2.81 0.355% * 0.0482% (0.08 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA GLU- 109 18.77 +/- 6.02 0.253% * 0.0650% (0.10 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HA GLU- 12 21.35 +/- 4.00 0.087% * 0.1891% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA LYS+ 44 11.07 +/- 2.19 0.707% * 0.0221% (0.03 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HA MET 126 24.33 +/- 9.32 0.170% * 0.0898% (0.14 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 39 - HA MET 126 20.84 +/- 7.39 0.161% * 0.0898% (0.14 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA LYS+ 108 17.04 +/- 3.33 0.166% * 0.0847% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HA GLU- 18 15.88 +/- 4.49 0.275% * 0.0509% (0.08 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 38 - HA LYS+ 108 17.81 +/- 4.08 0.190% * 0.0717% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA LYS+ 108 18.71 +/- 7.06 0.658% * 0.0199% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA GLU- 64 15.52 +/- 3.00 0.243% * 0.0533% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA GLU- 109 15.24 +/- 3.36 0.213% * 0.0578% (0.09 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HA GLU- 18 17.12 +/- 7.14 0.555% * 0.0209% (0.03 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HA LYS+ 108 14.87 +/- 3.03 0.839% * 0.0138% (0.02 1.0 1.00 0.02 0.02) = 0.001% QB ALA 37 - HA LYS+ 108 21.30 +/- 5.34 0.152% * 0.0717% (0.11 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - HA LYS+ 108 19.55 +/- 3.57 0.114% * 0.0777% (0.12 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HA GLU- 64 24.81 +/- 5.45 0.208% * 0.0416% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HA MET 126 23.72 +/- 6.76 0.092% * 0.0898% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG LEU 74 - HA LYS+ 108 15.29 +/- 2.66 0.213% * 0.0386% (0.06 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HA GLU- 109 23.68 +/- 4.20 0.065% * 0.1096% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HA GLU- 64 25.23 +/- 4.80 0.058% * 0.1012% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA GLU- 18 19.20 +/- 4.54 0.190% * 0.0302% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 108 19.39 +/- 4.66 0.154% * 0.0336% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 12 26.01 +/- 5.23 0.046% * 0.1122% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LYS+ 108 16.79 +/- 2.51 0.128% * 0.0402% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA LYS+ 44 20.83 +/- 5.19 0.143% * 0.0173% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LYS+ 108 16.97 +/- 2.77 0.126% * 0.0177% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA LYS+ 108 24.90 +/- 3.86 0.058% * 0.0336% (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 1054 (0.89, 4.23, 56.68 ppm): 112 chemical-shift based assignments, quality = 0.21, support = 1.65, residual support = 4.33: QD1 LEU 67 - HA LYS+ 44 4.58 +/- 1.50 7.070% * 9.7078% (0.12 1.86 1.72) = 26.172% kept HG LEU 74 - HA GLU- 18 10.28 +/- 3.32 2.380% * 16.5505% (0.33 1.13 0.78) = 15.018% kept QG2 VAL 47 - HA GLU- 18 11.01 +/- 3.31 3.210% * 10.6853% (0.54 0.45 0.02) = 13.080% kept HG13 ILE 68 - HA LYS+ 44 7.62 +/- 2.03 2.024% * 15.5314% (0.10 3.38 10.22) = 11.984% kept HG LEU 74 - HA GLU- 75 5.16 +/- 0.95 3.348% * 7.8332% (0.04 4.22 24.80) = 9.999% kept QG1 VAL 47 - HA LYS+ 44 5.26 +/- 1.51 4.856% * 3.7712% (0.13 0.65 0.48) = 6.983% kept QG2 VAL 47 - HA LYS+ 44 6.05 +/- 1.06 1.913% * 4.4238% (0.15 0.67 0.48) = 3.226% kept QG1 VAL 40 - HA GLU- 18 11.57 +/- 3.49 0.913% * 5.3370% (0.49 0.24 0.02) = 1.859% kept HG13 ILE 68 - HA GLU- 18 7.96 +/- 1.70 1.202% * 3.7388% (0.37 0.22 0.02) = 1.713% kept QG2 ILE 100 - HA GLU- 75 6.93 +/- 2.79 5.773% * 0.7467% (0.02 0.86 0.02) = 1.644% kept QG1 VAL 40 - HA HIS+ 4 17.04 +/- 5.55 2.723% * 1.5605% (0.14 0.25 0.02) = 1.620% kept QD1 LEU 90 - HA GLU- 18 8.88 +/- 3.81 1.346% * 2.9397% (0.14 0.48 0.23) = 1.509% kept QG1 VAL 47 - HA GLU- 18 10.90 +/- 3.15 1.460% * 1.6300% (0.47 0.08 0.02) = 0.908% kept QG2 VAL 105 - HA GLU- 109 7.00 +/- 2.83 4.905% * 0.3377% (0.10 0.08 0.02) = 0.632% kept QD1 LEU 67 - HA GLU- 64 6.79 +/- 1.38 2.397% * 0.5739% (0.06 0.21 0.02) = 0.525% kept QG2 VAL 105 - HA LYS+ 108 7.70 +/- 1.44 1.138% * 1.1563% (0.11 0.24 0.37) = 0.502% kept QD1 LEU 67 - HA GLU- 18 11.22 +/- 2.91 0.572% * 1.4543% (0.42 0.08 0.02) = 0.317% kept QG2 VAL 105 - HA GLU- 18 8.69 +/- 3.61 1.689% * 0.4422% (0.49 0.02 0.02) = 0.285% kept QG2 ILE 100 - HA GLU- 18 9.88 +/- 3.49 3.892% * 0.1377% (0.15 0.02 0.02) = 0.204% kept QG2 VAL 87 - HA GLU- 18 11.15 +/- 4.98 1.208% * 0.3572% (0.40 0.02 0.02) = 0.165% kept QG1 VAL 122 - HA LYS+ 44 17.14 +/- 6.37 2.509% * 0.1463% (0.16 0.02 0.02) = 0.140% kept QG1 VAL 40 - HA LYS+ 44 7.05 +/- 1.37 2.694% * 0.1214% (0.14 0.02 0.02) = 0.125% kept QG1 VAL 80 - HA GLU- 75 7.20 +/- 2.04 3.869% * 0.0700% (0.08 0.02 0.02) = 0.103% kept QG2 VAL 122 - HA LYS+ 44 17.41 +/- 6.39 2.795% * 0.0797% (0.09 0.02 0.02) = 0.085% QG1 VAL 122 - HA GLU- 18 15.80 +/- 4.65 0.399% * 0.5329% (0.60 0.02 0.02) = 0.081% QG2 VAL 87 - HA GLU- 109 9.95 +/- 3.33 2.626% * 0.0722% (0.08 0.02 0.02) = 0.072% QG1 VAL 122 - HA GLU- 75 12.29 +/- 5.38 2.795% * 0.0676% (0.08 0.02 0.33) = 0.072% QG1 VAL 80 - HA LYS+ 108 13.76 +/- 5.18 1.409% * 0.1210% (0.14 0.02 0.02) = 0.065% QG1 VAL 80 - HA GLU- 18 14.07 +/- 3.59 0.255% * 0.5522% (0.62 0.02 0.02) = 0.054% QG2 VAL 47 - HA HIS+ 4 14.23 +/- 5.96 1.028% * 0.1359% (0.15 0.02 0.02) = 0.053% QG2 VAL 105 - HA GLU- 12 15.49 +/- 4.90 0.442% * 0.2980% (0.33 0.02 0.02) = 0.050% QG2 ILE 100 - HA LYS+ 44 11.22 +/- 4.25 3.487% * 0.0378% (0.04 0.02 0.02) = 0.050% QG1 VAL 80 - HA GLU- 109 13.35 +/- 4.74 0.875% * 0.1116% (0.12 0.02 0.02) = 0.037% QG2 ILE 100 - HA GLU- 12 14.19 +/- 5.27 0.964% * 0.0928% (0.10 0.02 0.02) = 0.034% QG2 VAL 87 - HA LYS+ 108 11.46 +/- 3.00 1.063% * 0.0783% (0.09 0.02 0.02) = 0.032% QG2 VAL 125 - HA GLU- 75 14.68 +/- 5.28 1.303% * 0.0585% (0.07 0.02 0.02) = 0.029% QG2 VAL 122 - HA GLU- 18 16.05 +/- 4.38 0.227% * 0.2905% (0.33 0.02 0.02) = 0.025% QG1 VAL 40 - HA GLU- 12 16.92 +/- 5.21 0.207% * 0.2980% (0.33 0.02 0.02) = 0.023% HG LEU 74 - HA GLU- 12 17.71 +/- 4.10 0.294% * 0.1975% (0.22 0.02 0.02) = 0.022% QG1 VAL 122 - HA GLU- 12 20.42 +/- 6.25 0.158% * 0.3592% (0.40 0.02 0.02) = 0.022% QG1 VAL 47 - HA HIS+ 4 14.12 +/- 5.89 0.457% * 0.1197% (0.13 0.02 0.02) = 0.021% QG2 VAL 47 - HA LYS+ 108 18.31 +/- 3.92 0.508% * 0.1049% (0.12 0.02 0.02) = 0.020% QG2 VAL 122 - HA GLU- 75 12.69 +/- 5.31 1.333% * 0.0368% (0.04 0.02 0.33) = 0.019% QG2 VAL 87 - HA GLU- 12 17.51 +/- 5.63 0.202% * 0.2408% (0.27 0.02 0.02) = 0.019% QG2 VAL 125 - HA GLU- 18 18.26 +/- 4.50 0.099% * 0.4612% (0.52 0.02 0.02) = 0.017% QD1 LEU 67 - HA GLU- 12 16.66 +/- 3.44 0.171% * 0.2557% (0.29 0.02 0.02) = 0.017% QG2 VAL 105 - HA LYS+ 44 14.06 +/- 3.12 0.355% * 0.1214% (0.14 0.02 0.02) = 0.016% QD1 LEU 67 - HA HIS+ 4 15.70 +/- 4.50 0.369% * 0.1076% (0.12 0.02 0.02) = 0.015% QG2 VAL 47 - HA GLU- 109 17.14 +/- 3.79 0.378% * 0.0968% (0.11 0.02 0.02) = 0.014% QG1 VAL 40 - HA GLU- 109 18.33 +/- 4.74 0.373% * 0.0894% (0.10 0.02 0.02) = 0.013% QG2 VAL 105 - HA GLU- 75 9.42 +/- 2.37 0.558% * 0.0561% (0.06 0.02 0.02) = 0.012% QG2 VAL 47 - HA GLU- 64 11.76 +/- 2.18 0.414% * 0.0705% (0.08 0.02 0.02) = 0.011% QG1 VAL 40 - HA GLU- 64 12.84 +/- 2.88 0.437% * 0.0651% (0.07 0.02 0.02) = 0.011% QG2 VAL 47 - HA GLU- 12 15.69 +/- 3.32 0.087% * 0.3228% (0.36 0.02 0.02) = 0.011% QG1 VAL 122 - HA GLU- 109 16.34 +/- 4.27 0.259% * 0.1077% (0.12 0.02 0.02) = 0.011% QG1 VAL 80 - HA GLU- 12 20.14 +/- 3.33 0.072% * 0.3722% (0.42 0.02 0.02) = 0.010% QG1 VAL 47 - HA GLU- 12 15.81 +/- 3.20 0.091% * 0.2844% (0.32 0.02 0.02) = 0.010% HG13 ILE 68 - HA GLU- 12 16.30 +/- 2.35 0.111% * 0.2257% (0.25 0.02 0.02) = 0.010% QG1 VAL 47 - HA LYS+ 108 18.06 +/- 3.52 0.256% * 0.0925% (0.10 0.02 0.02) = 0.009% QD1 LEU 90 - HA GLU- 12 15.16 +/- 4.79 0.282% * 0.0829% (0.09 0.02 0.02) = 0.009% QD1 LEU 90 - HA GLU- 75 11.55 +/- 3.11 1.484% * 0.0156% (0.02 0.02 0.02) = 0.009% QG2 VAL 122 - HA GLU- 12 20.56 +/- 5.58 0.118% * 0.1958% (0.22 0.02 0.02) = 0.009% QG2 VAL 47 - HA GLU- 75 14.51 +/- 3.97 0.375% * 0.0608% (0.07 0.02 0.02) = 0.009% QG1 VAL 47 - HA GLU- 64 11.23 +/- 2.03 0.331% * 0.0621% (0.07 0.02 0.02) = 0.008% QG1 VAL 47 - HA GLU- 109 16.94 +/- 3.65 0.241% * 0.0853% (0.10 0.02 0.02) = 0.008% QD1 LEU 67 - HA GLU- 75 13.06 +/- 3.80 0.421% * 0.0481% (0.05 0.02 0.02) = 0.008% QG2 VAL 125 - HA GLU- 12 22.54 +/- 6.15 0.058% * 0.3109% (0.35 0.02 0.02) = 0.007% QD1 LEU 90 - HA GLU- 109 11.25 +/- 3.02 0.662% * 0.0249% (0.03 0.02 0.02) = 0.006% QG1 VAL 122 - HA LYS+ 108 17.29 +/- 4.70 0.140% * 0.1167% (0.13 0.02 0.02) = 0.006% QG2 VAL 87 - HA LYS+ 44 15.42 +/- 3.12 0.163% * 0.0980% (0.11 0.02 0.02) = 0.006% QG2 VAL 105 - HA HIS+ 4 18.23 +/- 4.81 0.120% * 0.1254% (0.14 0.02 0.02) = 0.006% QG2 VAL 122 - HA GLU- 109 16.20 +/- 4.27 0.256% * 0.0587% (0.07 0.02 0.02) = 0.006% QG2 VAL 87 - HA GLU- 75 12.85 +/- 2.14 0.331% * 0.0453% (0.05 0.02 0.02) = 0.006% HG LEU 74 - HA LYS+ 44 13.27 +/- 2.81 0.179% * 0.0804% (0.09 0.02 0.02) = 0.005% QD1 LEU 67 - HA GLU- 109 16.86 +/- 3.18 0.188% * 0.0767% (0.09 0.02 0.02) = 0.005% QG1 VAL 47 - HA GLU- 75 14.30 +/- 4.05 0.260% * 0.0535% (0.06 0.02 0.02) = 0.005% QG2 VAL 87 - HA HIS+ 4 18.91 +/- 3.94 0.119% * 0.1013% (0.11 0.02 0.02) = 0.005% QG2 ILE 100 - HA HIS+ 4 15.24 +/- 4.28 0.308% * 0.0391% (0.04 0.02 0.02) = 0.005% QG2 VAL 125 - HA LYS+ 44 19.20 +/- 6.55 0.094% * 0.1266% (0.14 0.02 0.02) = 0.005% HG LEU 74 - HA GLU- 109 14.23 +/- 2.87 0.199% * 0.0592% (0.07 0.02 0.02) = 0.004% QG1 VAL 80 - HA LYS+ 44 17.54 +/- 3.78 0.073% * 0.1516% (0.17 0.02 0.02) = 0.004% QG1 VAL 40 - HA LYS+ 108 19.39 +/- 4.33 0.108% * 0.0969% (0.11 0.02 0.02) = 0.004% HG13 ILE 68 - HA GLU- 75 12.41 +/- 2.16 0.245% * 0.0425% (0.05 0.02 0.02) = 0.004% HG13 ILE 68 - HA HIS+ 4 17.22 +/- 3.76 0.106% * 0.0950% (0.11 0.02 0.02) = 0.004% QG2 VAL 125 - HA GLU- 109 19.03 +/- 4.50 0.106% * 0.0933% (0.10 0.02 0.02) = 0.004% QG1 VAL 80 - HA HIS+ 4 21.11 +/- 5.26 0.060% * 0.1566% (0.18 0.02 0.02) = 0.004% QD1 LEU 90 - HA LYS+ 108 12.22 +/- 2.46 0.346% * 0.0269% (0.03 0.02 0.02) = 0.004% QG2 VAL 122 - HA LYS+ 108 17.23 +/- 4.65 0.145% * 0.0636% (0.07 0.02 0.02) = 0.004% QD1 LEU 67 - HA LYS+ 108 17.96 +/- 3.04 0.107% * 0.0831% (0.09 0.02 0.02) = 0.003% HG13 ILE 68 - HA GLU- 109 16.54 +/- 3.10 0.129% * 0.0677% (0.08 0.02 0.02) = 0.003% HG LEU 74 - HA LYS+ 108 15.29 +/- 2.66 0.134% * 0.0642% (0.07 0.02 0.02) = 0.003% QG2 VAL 125 - HA LYS+ 108 19.76 +/- 4.82 0.081% * 0.1010% (0.11 0.02 0.02) = 0.003% QD1 LEU 90 - HA HIS+ 4 17.28 +/- 5.60 0.218% * 0.0349% (0.04 0.02 0.02) = 0.003% QG2 VAL 105 - HA GLU- 64 16.82 +/- 3.44 0.114% * 0.0651% (0.07 0.02 0.02) = 0.003% QG1 VAL 122 - HA HIS+ 4 22.75 +/- 4.86 0.049% * 0.1512% (0.17 0.02 0.02) = 0.003% HG13 ILE 68 - HA GLU- 64 14.49 +/- 1.11 0.147% * 0.0493% (0.06 0.02 0.02) = 0.003% HG LEU 74 - HA HIS+ 4 19.38 +/- 4.06 0.082% * 0.0831% (0.09 0.02 0.02) = 0.003% QG2 ILE 100 - HA GLU- 109 14.14 +/- 2.89 0.218% * 0.0278% (0.03 0.02 0.02) = 0.002% QG2 VAL 125 - HA GLU- 64 22.18 +/- 8.10 0.089% * 0.0679% (0.08 0.02 0.02) = 0.002% QG1 VAL 40 - HA GLU- 75 15.73 +/- 2.95 0.107% * 0.0561% (0.06 0.02 0.02) = 0.002% HG13 ILE 68 - HA LYS+ 108 17.99 +/- 2.74 0.080% * 0.0734% (0.08 0.02 0.02) = 0.002% QD1 LEU 90 - HA LYS+ 44 14.96 +/- 3.23 0.130% * 0.0337% (0.04 0.02 0.02) = 0.002% QG1 VAL 80 - HA GLU- 64 20.08 +/- 5.79 0.053% * 0.0813% (0.09 0.02 0.02) = 0.002% QG2 VAL 122 - HA HIS+ 4 22.82 +/- 5.06 0.049% * 0.0824% (0.09 0.02 0.02) = 0.002% QG2 VAL 87 - HA GLU- 64 18.84 +/- 3.33 0.074% * 0.0526% (0.06 0.02 0.02) = 0.001% QG2 ILE 100 - HA GLU- 64 14.51 +/- 4.28 0.192% * 0.0203% (0.02 0.02 0.02) = 0.001% QG2 ILE 100 - HA LYS+ 108 15.15 +/- 2.43 0.125% * 0.0302% (0.03 0.02 0.02) = 0.001% QG1 VAL 122 - HA GLU- 64 20.71 +/- 6.47 0.045% * 0.0784% (0.09 0.02 0.02) = 0.001% QG2 VAL 125 - HA HIS+ 4 25.12 +/- 4.50 0.027% * 0.1308% (0.15 0.02 0.02) = 0.001% HG LEU 74 - HA GLU- 64 17.13 +/- 4.10 0.080% * 0.0431% (0.05 0.02 0.02) = 0.001% QG2 VAL 122 - HA GLU- 64 21.04 +/- 6.46 0.068% * 0.0427% (0.05 0.02 0.02) = 0.001% QD1 LEU 90 - HA GLU- 64 17.94 +/- 4.23 0.138% * 0.0181% (0.02 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Too many assignments. Peak unassigned. Peak 1056 (8.09, 3.94, 56.35 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 0.02, residual support = 0.02: HN VAL 122 - HA LYS+ 44 19.91 +/- 6.87 13.114% * 21.1262% (0.22 0.02 0.02) = 23.808% kept HN CYS 121 - HA LYS+ 44 19.54 +/- 5.95 11.292% * 18.3255% (0.19 0.02 0.02) = 17.783% kept HN LYS+ 110 - HA LYS+ 44 21.36 +/- 4.27 8.631% * 18.3255% (0.19 0.02 0.02) = 13.593% kept HN HIS+ 3 - HA LYS+ 44 19.58 +/- 6.40 13.343% * 11.1397% (0.11 0.02 0.02) = 12.773% kept HN GLY 2 - HA LYS+ 44 20.69 +/- 6.65 10.855% * 11.1397% (0.11 0.02 0.02) = 10.391% kept HN HIS+ 5 - HA LYS+ 44 19.97 +/- 5.39 10.105% * 11.1397% (0.11 0.02 0.02) = 9.673% kept HN SER 88 - HA LYS+ 44 16.80 +/- 3.50 14.652% * 5.7066% (0.06 0.02 0.02) = 7.185% kept HN GLY 26 - HA LYS+ 44 15.65 +/- 2.28 18.009% * 3.0972% (0.03 0.02 0.02) = 4.793% kept Distance limit 5.50 A violated in 19 structures by 5.10 A, eliminated. Peak unassigned. Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.16) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 12 chemical-shift based assignments, quality = 0.138, support = 3.02, residual support = 9.6: O HD2 PRO 52 - HA TRP 51 2.47 +/- 0.35 65.325% * 52.2874% (0.11 10.0 3.14 10.30) = 88.918% kept HB2 HIS+ 4 - HA TRP 51 16.66 +/-11.54 13.906% * 17.5494% (0.28 1.0 2.57 6.27) = 6.353% kept HA ILE 48 - HA LYS+ 60 7.90 +/- 2.17 7.221% * 15.3783% (0.67 1.0 0.95 0.02) = 2.891% kept HA ILE 48 - HA TRP 51 7.50 +/- 2.06 5.440% * 12.8087% (0.29 1.0 1.86 2.32) = 1.814% kept HA ASN 89 - HA LYS+ 60 17.37 +/- 3.26 0.345% * 1.2673% (0.49 1.0 0.11 0.02) = 0.011% HB2 HIS+ 4 - HA LYS+ 60 18.68 +/- 7.62 0.508% * 0.3188% (0.66 1.0 0.02 0.02) = 0.004% HD2 PRO 52 - HA LYS+ 60 12.07 +/- 2.76 1.299% * 0.1221% (0.25 1.0 0.02 0.02) = 0.004% HA SER 27 - HA TRP 51 10.40 +/- 3.43 3.764% * 0.0189% (0.04 1.0 0.02 0.02) = 0.002% HA SER 27 - HA LYS+ 60 14.57 +/- 4.25 1.258% * 0.0440% (0.09 1.0 0.02 0.02) = 0.001% HA ASN 89 - HA TRP 51 17.37 +/- 3.63 0.407% * 0.1017% (0.21 1.0 0.02 0.02) = 0.001% HA LYS+ 81 - HA LYS+ 60 23.94 +/- 6.08 0.230% * 0.0724% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 81 - HA TRP 51 23.98 +/- 5.39 0.297% * 0.0310% (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 = 0.172, support = 0.166, residual support = 1.58: HD3 ARG+ 53 - HA TRP 51 5.85 +/- 1.75 40.779% * 15.0415% (0.11 1.00 0.24 1.60) = 59.403% kept T HA ASN 89 - HA LYS+ 60 17.37 +/- 3.26 3.224% * 63.3905% (0.10 10.00 0.11 0.02) = 19.795% kept HE3 LYS+ 63 - HA LYS+ 60 9.63 +/- 2.12 17.014% * 5.4872% (0.48 1.00 0.02 0.52) = 9.042% kept HD3 ARG+ 53 - HA LYS+ 60 13.33 +/- 2.91 8.293% * 5.5239% (0.48 1.00 0.02 0.02) = 4.437% kept HA LEU 23 - HA LYS+ 60 13.90 +/- 3.47 7.570% * 5.3428% (0.47 1.00 0.02 0.02) = 3.917% kept HA LEU 23 - HA TRP 51 9.47 +/- 2.00 15.065% * 1.2268% (0.11 1.00 0.02 32.45) = 1.790% kept T HA ASN 89 - HA TRP 51 17.37 +/- 3.63 4.460% * 2.7274% (0.02 10.00 0.02 0.02) = 1.178% kept HE3 LYS+ 63 - HA TRP 51 16.10 +/- 3.10 3.595% * 1.2600% (0.11 1.00 0.02 0.02) = 0.439% kept Distance limit 5.50 A violated in 3 structures by 0.41 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1091 (2.88, 4.24, 56.44 ppm): 6 chemical-shift based assignments, quality = 0.553, support = 0.632, residual support = 0.512: HA1 GLY 58 - HA GLU- 18 14.86 +/- 4.90 14.965% * 42.4221% (0.65 0.65 0.44) = 37.576% kept HA1 GLY 58 - HA HIS+ 4 17.56 +/- 8.72 17.247% * 34.3456% (0.60 0.57 0.95) = 35.060% kept HB2 HIS+ 98 - HA GLU- 18 11.57 +/- 4.05 21.230% * 14.5325% (0.50 0.29 0.02) = 18.261% kept HA1 GLY 58 - HA LYS+ 44 11.66 +/- 2.67 18.710% * 7.6925% (0.05 1.56 0.12) = 8.519% kept HB2 HIS+ 98 - HA HIS+ 4 18.12 +/- 5.40 9.057% * 0.9310% (0.47 0.02 0.02) = 0.499% kept HB2 HIS+ 98 - HA LYS+ 44 11.56 +/- 2.83 18.792% * 0.0763% (0.04 0.02 0.02) = 0.085% Distance limit 5.50 A violated in 12 structures by 2.20 A, kept. Peak 1092 (2.48, 4.25, 56.44 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 0.512, residual support = 0.542: HA1 GLY 58 - HA HIS+ 4 17.56 +/- 8.72 17.346% * 36.2565% (0.81 0.57 0.95) = 40.938% kept HA1 GLY 58 - HA GLU- 18 14.86 +/- 4.90 17.460% * 29.6457% (0.58 0.65 0.44) = 33.692% kept HB VAL 40 - HA GLU- 18 13.92 +/- 4.41 14.725% * 12.7222% (0.67 0.24 0.02) = 12.194% kept HB VAL 40 - HA HIS+ 4 20.29 +/- 6.13 9.351% * 18.3783% (0.94 0.25 0.02) = 11.186% kept HG3 PRO 35 - HA GLU- 18 12.23 +/- 2.69 17.540% * 0.7305% (0.47 0.02 0.02) = 0.834% kept HG3 PRO 35 - HA HIS+ 4 21.18 +/- 6.37 7.323% * 1.0237% (0.65 0.02 0.02) = 0.488% kept HB3 LYS+ 81 - HA HIS+ 4 27.56 +/- 8.20 8.827% * 0.7254% (0.46 0.02 0.02) = 0.417% kept HB3 LYS+ 81 - HA GLU- 18 19.31 +/- 3.40 7.428% * 0.5176% (0.33 0.02 0.02) = 0.250% kept Distance limit 5.50 A violated in 14 structures by 3.17 A, kept. Peak 1093 (1.79, 4.29, 56.51 ppm): 15 chemical-shift based assignments, quality = 0.148, support = 1.48, residual support = 2.22: HB3 HIS+ 7 - HA HIS+ 4 6.16 +/- 2.18 39.053% * 71.5758% (0.16 1.58 2.26) = 89.252% kept HB3 ARG+ 53 - HA HIS+ 4 17.93 +/-10.41 18.970% * 13.9597% (0.07 0.75 2.36) = 8.455% kept HB3 GLU- 18 - HA HIS+ 4 17.14 +/- 4.85 7.337% * 6.4991% (0.07 0.35 0.02) = 1.523% kept HG2 PRO 31 - HA HIS+ 4 17.23 +/- 4.00 5.910% * 0.7854% (0.14 0.02 0.02) = 0.148% kept HB3 LYS+ 44 - HA HIS+ 4 18.59 +/- 5.68 4.195% * 0.8359% (0.15 0.02 0.02) = 0.112% kept HB3 LYS+ 63 - HA HIS+ 4 21.69 +/- 6.88 3.336% * 0.8739% (0.15 0.02 0.02) = 0.093% HB2 LYS+ 117 - HA HIS+ 4 24.16 +/- 5.28 3.000% * 0.9035% (0.16 0.02 0.02) = 0.087% HB3 LYS+ 113 - HA HIS+ 4 24.55 +/- 7.64 2.968% * 0.9035% (0.16 0.02 0.02) = 0.086% HB3 LYS+ 117 - HA HIS+ 4 24.32 +/- 5.08 2.115% * 0.8876% (0.16 0.02 0.02) = 0.060% HB3 PRO 116 - HA HIS+ 4 22.37 +/- 5.15 2.386% * 0.7563% (0.13 0.02 0.02) = 0.058% HB3 LYS+ 108 - HA HIS+ 4 26.01 +/- 7.29 1.597% * 0.8975% (0.16 0.02 0.02) = 0.046% HB2 GLU- 109 - HA HIS+ 4 24.48 +/- 7.58 2.376% * 0.4407% (0.08 0.02 0.02) = 0.033% HD3 LYS+ 72 - HA HIS+ 4 20.85 +/- 5.15 1.962% * 0.3398% (0.06 0.02 0.02) = 0.021% HD3 LYS+ 117 - HA HIS+ 4 24.98 +/- 5.60 2.751% * 0.2016% (0.04 0.02 0.02) = 0.018% HB VAL 73 - HA HIS+ 4 20.82 +/- 5.82 2.045% * 0.1397% (0.02 0.02 0.02) = 0.009% Distance limit 4.91 A violated in 6 structures by 1.09 A, kept. Not enough quality. Peak unassigned. Peak 1094 (1.18, 3.94, 56.30 ppm): 6 chemical-shift based assignments, quality = 0.112, support = 4.4, residual support = 10.2: T HB ILE 68 - HA LYS+ 44 5.73 +/- 1.93 51.713% * 97.4428% (0.11 10.00 4.43 10.22) = 99.401% kept HB3 LYS+ 66 - HA LYS+ 44 9.13 +/- 1.20 21.072% * 1.2043% (0.13 1.00 0.21 0.02) = 0.501% kept T QG2 THR 106 - HA LYS+ 44 17.35 +/- 2.80 2.445% * 1.0556% (0.12 10.00 0.02 0.02) = 0.051% HG LEU 74 - HA LYS+ 44 13.27 +/- 2.81 8.354% * 0.1182% (0.14 1.00 0.02 0.02) = 0.019% HB2 LEU 74 - HA LYS+ 44 14.11 +/- 2.64 6.766% * 0.1151% (0.13 1.00 0.02 0.02) = 0.015% HG3 PRO 59 - HA LYS+ 44 12.75 +/- 2.56 9.649% * 0.0640% (0.07 1.00 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 4 structures by 0.76 A, kept. Peak 1095 (0.87, 4.34, 56.53 ppm): 14 chemical-shift based assignments, quality = 0.195, support = 0.02, residual support = 0.02: QG2 VAL 47 - HA LYS+ 60 9.64 +/- 1.78 19.509% * 9.2673% (0.20 0.02 0.02) = 22.535% kept QG2 ILE 100 - HA LYS+ 60 12.27 +/- 3.85 14.663% * 11.1940% (0.24 0.02 0.02) = 20.458% kept QG1 VAL 40 - HA LYS+ 60 13.67 +/- 2.81 10.469% * 10.1288% (0.21 0.02 0.02) = 13.217% kept QD1 LEU 90 - HA LYS+ 60 16.31 +/- 4.57 8.351% * 10.8753% (0.23 0.02 0.02) = 11.321% kept HB ILE 101 - HA LYS+ 60 15.82 +/- 4.10 7.260% * 6.3799% (0.13 0.02 0.02) = 5.773% kept QG2 VAL 122 - HA LYS+ 60 20.67 +/- 4.97 3.612% * 12.0190% (0.25 0.02 0.02) = 5.410% kept HG LEU 74 - HA LYS+ 60 14.86 +/- 3.81 7.474% * 5.7885% (0.12 0.02 0.02) = 5.393% kept QG2 VAL 125 - HA LYS+ 60 22.66 +/- 5.85 3.532% * 9.7100% (0.21 0.02 0.02) = 4.275% kept QG1 VAL 80 - HA LYS+ 60 18.92 +/- 5.00 5.005% * 5.4366% (0.11 0.02 0.02) = 3.392% kept QG1 VAL 122 - HA LYS+ 60 20.27 +/- 4.95 3.071% * 7.3550% (0.16 0.02 0.02) = 2.815% kept QG2 VAL 105 - HA LYS+ 60 15.16 +/- 3.65 8.474% * 1.8710% (0.04 0.02 0.02) = 1.976% kept HG3 LYS+ 117 - HA LYS+ 60 22.63 +/- 5.31 2.579% * 4.5511% (0.10 0.02 0.02) = 1.463% kept QG2 VAL 13 - HA LYS+ 60 16.86 +/- 3.18 3.725% * 2.3998% (0.05 0.02 0.02) = 1.114% kept HG2 LYS+ 117 - HA LYS+ 60 22.88 +/- 5.13 2.276% * 3.0237% (0.06 0.02 0.02) = 0.858% kept Distance limit 5.50 A violated in 15 structures by 2.15 A, eliminated. Peak unassigned. Peak 1096 (0.73, 4.25, 56.49 ppm): 18 chemical-shift based assignments, quality = 0.744, support = 0.706, residual support = 0.234: QD1 LEU 9 - HA HIS+ 4 8.95 +/- 2.91 10.169% * 55.9985% (0.83 0.90 0.20) = 60.177% kept QD2 LEU 9 - HA HIS+ 4 8.94 +/- 2.87 9.546% * 16.6377% (0.84 0.26 0.20) = 16.783% kept HG LEU 74 - HA GLU- 18 10.28 +/- 3.32 8.806% * 10.5244% (0.12 1.13 0.78) = 9.793% kept QD1 ILE 68 - HA GLU- 18 7.27 +/- 1.81 13.212% * 5.6401% (0.72 0.11 0.02) = 7.875% kept QD2 LEU 9 - HA GLU- 18 12.64 +/- 5.21 8.682% * 1.0740% (0.72 0.02 0.02) = 0.985% kept QG2 ILE 48 - HA GLU- 18 11.84 +/- 2.74 4.967% * 1.7137% (0.30 0.08 0.02) = 0.899% kept QG2 VAL 40 - HA GLU- 18 11.97 +/- 3.84 8.736% * 0.9399% (0.63 0.02 0.02) = 0.868% kept QG2 VAL 40 - HA HIS+ 4 16.98 +/- 5.65 7.214% * 1.1030% (0.74 0.02 0.02) = 0.841% kept QD1 LEU 9 - HA GLU- 18 11.72 +/- 4.99 4.194% * 1.0621% (0.71 0.02 0.02) = 0.471% kept QG2 ILE 101 - HA GLU- 18 9.99 +/- 2.89 8.093% * 0.3344% (0.22 0.02 0.02) = 0.286% kept QD1 ILE 68 - HA HIS+ 4 14.31 +/- 3.11 1.966% * 1.2603% (0.84 0.02 0.02) = 0.262% kept HG3 LYS+ 66 - HA GLU- 18 13.75 +/- 3.20 2.485% * 0.9718% (0.65 0.02 0.02) = 0.255% kept QG2 ILE 48 - HA HIS+ 4 14.65 +/- 5.23 2.864% * 0.5227% (0.35 0.02 0.02) = 0.158% kept HG3 LYS+ 66 - HA HIS+ 4 19.11 +/- 5.44 1.088% * 1.1404% (0.76 0.02 0.02) = 0.131% kept HG3 LYS+ 44 - HA GLU- 18 15.22 +/- 4.14 4.728% * 0.2144% (0.14 0.02 0.02) = 0.107% kept QG2 ILE 101 - HA HIS+ 4 16.30 +/- 3.86 1.659% * 0.3925% (0.26 0.02 0.02) = 0.069% HG3 LYS+ 44 - HA HIS+ 4 18.62 +/- 6.11 0.917% * 0.2516% (0.17 0.02 0.02) = 0.024% HG LEU 74 - HA HIS+ 4 19.38 +/- 4.06 0.675% * 0.2186% (0.15 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 1097 (0.73, 3.93, 56.31 ppm): 9 chemical-shift based assignments, quality = 0.0513, support = 3.0, residual support = 18.3: O HG3 LYS+ 44 - HA LYS+ 44 3.04 +/- 0.61 41.429% * 56.6961% (0.03 10.0 3.30 20.85) = 80.300% kept QD1 ILE 68 - HA LYS+ 44 6.28 +/- 1.66 12.822% * 34.5662% (0.16 1.0 2.14 10.22) = 15.152% kept QG2 ILE 48 - HA LYS+ 44 5.03 +/- 2.17 25.771% * 4.7666% (0.07 1.0 0.66 0.15) = 4.200% kept HG3 LYS+ 66 - HA LYS+ 44 10.01 +/- 1.48 1.830% * 2.8797% (0.14 1.0 0.21 0.02) = 0.180% kept QG2 VAL 40 - HA LYS+ 44 6.48 +/- 1.85 11.039% * 0.2903% (0.15 1.0 0.02 0.02) = 0.110% kept QD1 LEU 9 - HA LYS+ 44 13.77 +/- 5.07 3.337% * 0.3124% (0.16 1.0 0.02 0.02) = 0.036% QD2 LEU 9 - HA LYS+ 44 14.48 +/- 5.00 1.395% * 0.3230% (0.16 1.0 0.02 0.02) = 0.015% QG2 ILE 101 - HA LYS+ 44 12.40 +/- 2.93 1.515% * 0.1104% (0.06 1.0 0.02 0.02) = 0.006% HG LEU 74 - HA LYS+ 44 13.27 +/- 2.81 0.862% * 0.0552% (0.03 1.0 0.02 0.02) = 0.002% 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 = 0.506, support = 1.65, residual support = 6.04: T HB2 LYS+ 66 - HA LYS+ 60 7.66 +/- 3.13 26.102% * 81.0753% (0.53 10.00 1.57 3.25) = 80.230% kept HB2 PRO 59 - HA LYS+ 60 4.15 +/- 0.53 49.484% * 6.5062% (0.36 1.00 1.85 17.47) = 12.206% kept HB3 PRO 59 - HA LYS+ 60 5.52 +/- 0.32 19.776% * 9.9319% (0.47 1.00 2.18 17.47) = 7.446% kept T HB3 LYS+ 72 - HA LYS+ 60 16.78 +/- 4.07 1.920% * 1.0301% (0.53 10.00 0.02 0.02) = 0.075% T HB2 PRO 104 - HA LYS+ 60 18.50 +/- 3.70 0.836% * 1.0052% (0.52 10.00 0.02 0.02) = 0.032% T HB VAL 73 - HA LYS+ 60 19.43 +/- 4.04 0.732% * 0.3361% (0.17 10.00 0.02 0.02) = 0.009% HG3 PRO 112 - HA LYS+ 60 23.35 +/- 5.43 0.453% * 0.0910% (0.47 1.00 0.02 0.02) = 0.002% HD3 LYS+ 117 - HA LYS+ 60 22.44 +/- 5.84 0.696% * 0.0242% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 5.04 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 = 0.442, support = 2.47, residual support = 4.44: HN MET 97 - QD1 ILE 19 6.46 +/- 3.39 26.480% * 51.6770% (0.48 2.94 6.51) = 58.511% kept HN LEU 17 - QD1 ILE 19 6.39 +/- 0.98 20.194% * 31.2850% (0.55 1.54 0.86) = 27.013% kept HN THR 96 - QD1 ILE 19 7.30 +/- 3.43 18.228% * 11.5711% (0.11 2.78 4.14) = 9.018% kept HN PHE 21 - QD1 ILE 19 5.87 +/- 1.19 26.229% * 4.5602% (0.08 1.60 0.35) = 5.114% kept HN ARG+ 22 - QD1 ILE 19 8.00 +/- 1.32 8.869% * 0.9068% (0.14 0.17 0.02) = 0.344% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1107 (8.86, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.859, support = 5.43, residual support = 41.4: HN ILE 68 - QD1 ILE 68 3.38 +/- 0.80 95.074% * 99.8337% (0.86 5.43 41.38) = 99.991% kept HN ASP- 36 - QD1 ILE 68 11.48 +/- 2.12 4.926% * 0.1663% (0.39 0.02 0.02) = 0.009% 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 = 0.486, support = 5.05, residual support = 31.6: QE PHE 34 - QD1 ILE 19 2.92 +/- 0.90 35.445% * 47.7374% (0.54 5.66 31.62) = 55.458% kept QD PHE 34 - QD1 ILE 19 3.72 +/- 1.25 25.928% * 27.5536% (0.32 5.57 31.62) = 23.416% kept HZ PHE 34 - QD1 ILE 19 3.76 +/- 1.41 26.429% * 24.3461% (0.54 2.89 31.62) = 21.089% kept HZ2 TRP 51 - QD1 ILE 19 11.18 +/- 2.71 3.929% * 0.1687% (0.54 0.02 0.02) = 0.022% HN VAL 47 - QD1 ILE 19 9.59 +/- 2.00 2.620% * 0.0851% (0.27 0.02 0.02) = 0.007% HE22 GLN 102 - QD1 ILE 19 9.00 +/- 2.67 4.346% * 0.0306% (0.10 0.02 0.02) = 0.004% HN ARG+ 84 - QD1 ILE 19 13.33 +/- 2.40 1.303% * 0.0784% (0.25 0.02 0.02) = 0.003% 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 = 4.18, residual support = 41.3: HA ILE 68 - QD1 ILE 68 2.65 +/- 0.83 93.298% * 96.2561% (0.74 4.19 41.38) = 99.721% kept HA PHE 34 - QD1 ILE 68 8.86 +/- 1.47 6.702% * 3.7439% (0.33 0.37 0.02) = 0.279% 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 = 0.55, support = 3.99, residual support = 24.7: HA ILE 19 - QD1 ILE 19 3.04 +/- 0.78 33.652% * 64.0656% (0.59 4.47 28.72) = 84.029% kept HA THR 95 - QD1 ILE 19 7.62 +/- 3.20 15.674% * 11.6290% (0.40 1.21 0.44) = 7.104% kept HA SER 69 - QD1 ILE 19 5.59 +/- 1.91 10.449% * 7.6691% (0.61 0.52 0.14) = 3.123% kept HA ASN 89 - QD1 ILE 19 7.52 +/- 3.22 7.687% * 9.6122% (0.11 3.72 9.85) = 2.880% kept HA ILE 19 - QD1 ILE 68 4.63 +/- 1.47 14.865% * 2.9512% (0.12 1.01 9.28) = 1.710% kept HA SER 69 - QD1 ILE 68 5.32 +/- 0.86 7.583% * 3.7155% (0.12 1.24 7.41) = 1.098% kept HA ASN 89 - QD1 ILE 68 8.39 +/- 2.34 3.742% * 0.3181% (0.02 0.60 0.50) = 0.046% HA THR 95 - QD1 ILE 68 8.63 +/- 2.19 6.349% * 0.0392% (0.08 0.02 0.02) = 0.010% 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 = 0.309, support = 1.98, residual support = 9.28: T HA LYS+ 44 - QD1 ILE 68 6.28 +/- 1.66 37.412% * 85.9705% (0.29 10.00 2.14 10.22) = 90.592% kept HA ASN 89 - QD1 ILE 68 8.39 +/- 2.34 21.906% * 7.6249% (0.85 1.00 0.60 0.50) = 4.705% kept T HA VAL 73 - QD1 ILE 68 7.36 +/- 1.79 27.583% * 5.9833% (0.15 10.00 0.27 0.02) = 4.648% kept HA MET 126 - QD1 ILE 68 16.09 +/- 6.87 4.663% * 0.2102% (0.71 1.00 0.02 0.02) = 0.028% HA GLU- 64 - QD1 ILE 68 11.82 +/- 1.09 5.598% * 0.1381% (0.47 1.00 0.02 0.02) = 0.022% HA ASP- 82 - QD1 ILE 68 14.34 +/- 2.56 2.838% * 0.0730% (0.25 1.00 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 1 structures by 0.18 A, kept. Peak 1113 (2.88, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 1.48, residual support = 3.41: T HB2 HIS+ 98 - QD1 ILE 68 5.83 +/- 2.70 68.454% * 91.1091% (0.39 10.00 1.54 3.57) = 95.696% kept T HA1 GLY 58 - QD1 ILE 68 9.62 +/- 2.62 31.546% * 8.8909% (0.64 10.00 0.09 0.02) = 4.304% kept Distance limit 5.50 A violated in 4 structures by 0.82 A, kept. Peak 1114 (1.67, 0.69, 14.35 ppm): 7 chemical-shift based assignments, quality = 0.36, support = 1.45, residual support = 3.46: T HD3 LYS+ 55 - QD1 ILE 19 14.95 +/- 3.46 11.258% * 87.0679% (0.42 10.00 1.03 2.25) = 69.604% kept HB3 MET 97 - QD1 ILE 19 6.06 +/- 2.96 39.079% * 10.4639% (0.21 1.00 2.52 6.51) = 29.038% kept HB VAL 99 - QD1 ILE 19 9.45 +/- 2.29 13.125% * 0.7035% (0.42 1.00 0.08 0.02) = 0.656% kept T HB2 HIS+ 8 - QD1 ILE 19 14.99 +/- 3.28 4.579% * 1.3446% (0.34 10.00 0.02 0.02) = 0.437% kept HB3 MET 126 - QD1 ILE 19 16.30 +/- 7.17 6.431% * 0.2173% (0.54 1.00 0.02 0.21) = 0.099% HG3 ARG+ 84 - QD1 ILE 19 14.00 +/- 2.69 9.099% * 0.1345% (0.34 1.00 0.02 0.02) = 0.087% HB3 ARG+ 22 - QD1 ILE 19 9.19 +/- 1.73 16.429% * 0.0684% (0.17 1.00 0.02 0.02) = 0.080% Distance limit 4.55 A violated in 8 structures by 1.39 A, kept. Peak 1118 (0.91, 0.73, 14.31 ppm): 14 chemical-shift based assignments, quality = 0.728, support = 4.78, residual support = 40.4: O HG13 ILE 68 - QD1 ILE 68 2.15 +/- 0.01 42.754% * 74.5290% (0.73 10.0 4.90 41.38) = 94.029% kept QD1 LEU 67 - QD1 ILE 68 5.21 +/- 1.32 10.993% * 11.7483% (0.67 1.0 3.45 36.42) = 3.811% kept HG LEU 74 - QD1 ILE 68 6.56 +/- 1.90 5.945% * 7.3959% (0.53 1.0 2.77 6.22) = 1.298% kept QG2 VAL 99 - QD1 ILE 68 6.54 +/- 2.10 4.902% * 4.6558% (0.79 1.0 1.16 0.29) = 0.673% kept QG2 VAL 73 - QD1 ILE 68 7.55 +/- 1.72 3.654% * 1.3440% (0.81 1.0 0.33 0.02) = 0.145% kept QG1 VAL 47 - QD1 ILE 68 5.88 +/- 2.39 17.016% * 0.0613% (0.60 1.0 0.02 0.02) = 0.031% QG2 VAL 87 - QD1 ILE 68 10.25 +/- 2.65 2.129% * 0.0714% (0.70 1.0 0.02 0.02) = 0.004% QG2 VAL 105 - QD1 ILE 68 8.14 +/- 1.68 1.312% * 0.0577% (0.57 1.0 0.02 0.02) = 0.002% HG12 ILE 29 - QD1 ILE 68 7.09 +/- 2.26 4.727% * 0.0138% (0.14 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - QD1 ILE 68 7.64 +/- 1.86 1.654% * 0.0367% (0.36 1.0 0.02 0.02) = 0.002% QG1 VAL 122 - QD1 ILE 68 11.92 +/- 4.47 1.780% * 0.0156% (0.15 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - QD1 ILE 68 9.12 +/- 1.51 0.810% * 0.0335% (0.33 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - QD1 ILE 68 7.56 +/- 2.08 1.666% * 0.0121% (0.12 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - QD1 ILE 68 11.58 +/- 2.67 0.656% * 0.0248% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.07 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 = 4.47, residual support = 28.7: QG2 ILE 19 - QD1 ILE 19 2.38 +/- 0.63 100.000% *100.0000% (0.39 4.47 28.72) = 100.000% kept Distance limit 4.96 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 = 0.173, support = 3.2, residual support = 19.7: HN VAL 62 - QD1 ILE 48 2.77 +/- 0.77 89.694% * 94.3978% (0.17 3.21 19.75) = 99.760% kept HN SER 69 - QD1 ILE 48 8.49 +/- 1.63 5.823% * 2.2774% (0.67 0.02 0.02) = 0.156% kept HN THR 95 - QD1 ILE 48 13.08 +/- 2.14 1.974% * 2.3546% (0.69 0.02 0.02) = 0.055% HN PHE 34 - QD1 ILE 48 11.64 +/- 2.78 2.508% * 0.9702% (0.28 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1127 (8.44, 4.27, 55.48 ppm): 9 chemical-shift based assignments, quality = 0.165, support = 2.13, residual support = 1.87: HN GLY 92 - HA LEU 90 4.17 +/- 0.54 52.340% * 41.4445% (0.12 2.52 2.26) = 81.686% kept HN GLU- 75 - HA LEU 90 11.55 +/- 3.23 7.206% * 29.7594% (0.37 0.59 0.02) = 8.075% kept HN LYS+ 113 - HA LEU 90 13.32 +/- 4.89 9.232% * 17.2951% (0.30 0.41 0.31) = 6.012% kept HN LEU 74 - HA LEU 90 10.33 +/- 2.73 13.232% * 7.5320% (0.49 0.11 0.02) = 3.753% kept HN GLU- 107 - HA LEU 90 11.47 +/- 2.69 7.608% * 0.6080% (0.22 0.02 0.02) = 0.174% kept HN HIS+ 14 - HA LEU 90 14.76 +/- 4.79 6.251% * 0.6631% (0.24 0.02 0.02) = 0.156% kept HN ARG+ 53 - HA LEU 90 20.50 +/- 4.87 1.733% * 1.0739% (0.39 0.02 0.02) = 0.070% HN CYS 123 - HA LEU 90 18.13 +/- 4.15 1.205% * 1.0159% (0.37 0.02 0.02) = 0.046% HN HIS+ 6 - HA LEU 90 22.06 +/- 6.83 1.192% * 0.6080% (0.22 0.02 0.02) = 0.027% 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): 8 chemical-shift based assignments, quality = 0.333, support = 4.16, residual support = 16.7: O HN ALA 91 - HA LEU 90 2.42 +/- 0.16 85.908% * 92.5275% (0.33 10.0 4.18 16.58) = 99.129% kept HN ASN 89 - HA LEU 90 5.21 +/- 0.49 9.833% * 7.0786% (0.25 1.0 2.05 34.84) = 0.868% kept HN ASP- 28 - HA LEU 90 15.45 +/- 3.05 0.713% * 0.1029% (0.37 1.0 0.02 0.02) = 0.001% HN HIS+ 8 - HA LEU 90 21.18 +/- 6.53 0.641% * 0.1009% (0.36 1.0 0.02 0.02) = 0.001% HN LEU 9 - HA LEU 90 20.54 +/- 5.97 0.387% * 0.1029% (0.37 1.0 0.02 0.02) = 0.000% HN GLN 16 - HA LEU 90 12.30 +/- 4.50 1.633% * 0.0211% (0.08 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - HA LEU 90 21.66 +/- 6.48 0.506% * 0.0297% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 99 - HA LEU 90 16.20 +/- 2.33 0.378% * 0.0364% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.39 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 = 0.374, support = 2.43, residual support = 5.15: HN THR 61 - QD1 ILE 48 3.59 +/- 0.75 66.766% * 59.3791% (0.26 3.01 6.55) = 74.598% kept HN GLU- 64 - QD1 ILE 48 5.14 +/- 1.18 33.234% * 40.6209% (0.72 0.73 1.01) = 25.402% 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 = 0.545, support = 5.45, residual support = 128.7: HN ILE 48 - QD1 ILE 48 3.77 +/- 0.68 49.289% * 61.2067% (0.53 5.90 149.75) = 83.873% kept HN VAL 47 - QD1 ILE 48 5.59 +/- 0.88 15.134% * 38.0695% (0.62 3.15 19.36) = 16.018% kept QD PHE 34 - QD1 ILE 48 9.54 +/- 2.13 5.643% * 0.2194% (0.56 0.02 0.02) = 0.034% HZ2 TRP 51 - QD1 ILE 48 9.03 +/- 2.59 12.011% * 0.0840% (0.22 0.02 2.32) = 0.028% HZ PHE 34 - QD1 ILE 48 9.45 +/- 2.35 9.020% * 0.0840% (0.22 0.02 0.02) = 0.021% QE PHE 34 - QD1 ILE 48 8.62 +/- 1.97 7.779% * 0.0840% (0.22 0.02 0.02) = 0.018% HN ARG+ 84 - QD1 ILE 48 16.41 +/- 3.15 1.124% * 0.2524% (0.65 0.02 0.02) = 0.008% 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): 7 chemical-shift based assignments, quality = 0.275, support = 2.02, residual support = 5.88: HA THR 61 - QD1 ILE 48 2.56 +/- 0.83 73.233% * 56.5926% (0.24 2.21 6.55) = 89.747% kept HA PRO 31 - QD1 ILE 48 7.96 +/- 2.41 12.293% * 23.4883% (0.53 0.41 0.02) = 6.253% kept HA2 GLY 30 - QD1 ILE 48 7.01 +/- 2.05 10.058% * 18.1452% (0.73 0.23 0.02) = 3.952% kept HA ASN 89 - QD1 ILE 48 12.46 +/- 1.81 2.155% * 0.5505% (0.26 0.02 0.02) = 0.026% HA GLN 16 - QD1 ILE 48 13.54 +/- 3.09 1.295% * 0.5648% (0.26 0.02 0.02) = 0.016% HA HIS+ 7 - QD1 ILE 48 16.26 +/- 3.57 0.552% * 0.2900% (0.13 0.02 0.02) = 0.003% HA ASN 119 - QD1 ILE 48 17.23 +/- 2.74 0.414% * 0.3686% (0.17 0.02 0.02) = 0.003% 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 = 6.0, residual support = 138.1: T HA ILE 48 - QD1 ILE 48 3.55 +/- 0.40 54.541% * 85.4596% (0.34 10.00 6.36 149.75) = 92.220% kept HA LYS+ 44 - QD1 ILE 48 5.24 +/- 1.85 33.420% * 11.6139% (0.54 1.00 1.71 0.15) = 7.679% kept T HB3 SER 88 - QD1 ILE 48 12.95 +/- 2.71 2.043% * 1.7743% (0.70 10.00 0.02 0.02) = 0.072% HA ASN 89 - QD1 ILE 48 12.46 +/- 1.81 1.915% * 0.1869% (0.74 1.00 0.02 0.02) = 0.007% HA VAL 125 - QD1 ILE 48 19.77 +/- 6.61 1.650% * 0.1638% (0.65 1.00 0.02 0.02) = 0.005% HB2 SER 85 - QD1 ILE 48 14.74 +/- 2.88 1.264% * 0.2005% (0.80 1.00 0.02 0.02) = 0.005% HA VAL 87 - QD1 ILE 48 15.13 +/- 2.32 0.985% * 0.1935% (0.77 1.00 0.02 0.02) = 0.004% HD2 PRO 86 - QD1 ILE 48 14.80 +/- 2.01 1.033% * 0.1323% (0.53 1.00 0.02 0.02) = 0.003% HD2 PRO 116 - QD1 ILE 48 15.34 +/- 3.22 0.806% * 0.1485% (0.59 1.00 0.02 0.02) = 0.002% HD3 PRO 86 - QD1 ILE 48 14.15 +/- 1.95 1.179% * 0.0917% (0.36 1.00 0.02 0.02) = 0.002% HB3 SER 77 - QD1 ILE 48 16.58 +/- 3.67 1.165% * 0.0351% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 5.33 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 = 0.69, support = 4.67, residual support = 35.1: T HA VAL 62 - QD1 ILE 48 3.08 +/- 1.07 45.790% * 82.9014% (0.76 10.00 4.45 19.75) = 87.901% kept T HA ILE 48 - QD1 ILE 48 3.55 +/- 0.40 31.951% * 16.0363% (0.15 10.00 6.36 149.75) = 11.864% kept HD3 PRO 31 - QD1 ILE 48 7.04 +/- 2.05 12.612% * 0.7587% (0.14 1.00 1.04 0.02) = 0.222% kept HB2 SER 69 - QD1 ILE 48 9.24 +/- 2.02 4.773% * 0.0726% (0.67 1.00 0.02 0.02) = 0.008% HA THR 39 - QD1 ILE 48 11.28 +/- 1.90 1.426% * 0.0575% (0.53 1.00 0.02 0.02) = 0.002% HA VAL 80 - QD1 ILE 48 16.55 +/- 3.46 0.774% * 0.0507% (0.47 1.00 0.02 0.02) = 0.001% HA ASN 89 - QD1 ILE 48 12.46 +/- 1.81 0.999% * 0.0313% (0.29 1.00 0.02 0.02) = 0.001% HB THR 79 - QD1 ILE 48 19.11 +/- 3.53 0.377% * 0.0750% (0.69 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - QD1 ILE 48 12.05 +/- 2.16 1.298% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.23 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 = 0.22, support = 2.37, residual support = 5.92: T HG3 GLU- 45 - HA ALA 42 5.96 +/- 2.14 37.198% * 67.7810% (0.27 10.00 2.31 5.98) = 68.676% kept T HG2 GLU- 45 - HA ALA 42 6.02 +/- 2.18 36.497% * 30.4560% (0.12 10.00 2.57 5.98) = 30.277% kept HB VAL 40 - HA ALA 42 7.87 +/- 0.42 22.665% * 1.6830% (0.13 1.00 1.00 0.02) = 1.039% kept HA1 GLY 58 - HA ALA 42 14.95 +/- 1.78 3.640% * 0.0801% (0.31 1.00 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 1 structures by 0.34 A, kept. Peak 1148 (2.22, 4.23, 55.31 ppm): 15 chemical-shift based assignments, quality = 0.286, support = 0.02, residual support = 0.02: HB2 GLU- 50 - HA ALA 42 13.27 +/- 2.58 13.903% * 9.4660% (0.33 0.02 0.02) = 18.369% kept HG3 GLU- 18 - HA ALA 42 15.54 +/- 3.43 11.798% * 9.8962% (0.34 0.02 0.02) = 16.297% kept HG3 MET 118 - HA ALA 42 20.85 +/- 6.62 8.293% * 10.2544% (0.35 0.02 0.02) = 11.869% kept HG3 GLU- 75 - HA ALA 42 19.89 +/- 4.49 7.762% * 8.5652% (0.30 0.02 0.02) = 9.280% kept HG2 GLU- 56 - HA ALA 42 17.47 +/- 5.04 11.457% * 5.3951% (0.19 0.02 0.02) = 8.627% kept HB3 PRO 52 - HA ALA 42 18.18 +/- 3.55 5.268% * 10.0514% (0.35 0.02 0.02) = 7.391% kept HG3 GLU- 10 - HA ALA 42 18.69 +/- 5.07 7.191% * 5.8056% (0.20 0.02 0.02) = 5.827% kept HA1 GLY 58 - HA ALA 42 14.95 +/- 1.78 8.893% * 3.7855% (0.13 0.02 0.02) = 4.699% kept HG3 MET 126 - HA ALA 42 25.21 +/- 9.79 3.767% * 7.8367% (0.27 0.02 0.02) = 4.120% kept HG3 GLU- 109 - HA ALA 42 23.20 +/- 5.42 3.084% * 8.5652% (0.30 0.02 0.02) = 3.687% kept HG3 GLU- 107 - HA ALA 42 24.82 +/- 3.72 2.520% * 9.7003% (0.34 0.02 0.02) = 3.412% kept HG3 GLU- 54 - HA ALA 42 18.49 +/- 4.12 5.356% * 4.2157% (0.15 0.02 0.02) = 3.151% kept HB2 LYS+ 113 - HA ALA 42 22.21 +/- 4.89 3.917% * 2.8511% (0.10 0.02 0.02) = 1.559% kept HB VAL 80 - HA ALA 42 23.41 +/- 4.82 3.384% * 2.0293% (0.07 0.02 0.02) = 0.959% kept HG2 MET 126 - HA ALA 42 25.46 +/- 9.71 3.407% * 1.5822% (0.05 0.02 0.02) = 0.752% kept Distance limit 5.50 A violated in 16 structures by 3.66 A, eliminated. Peak unassigned. Peak 1149 (2.05, 0.39, 14.06 ppm): 14 chemical-shift based assignments, quality = 0.741, support = 2.41, residual support = 15.4: HB VAL 62 - QD1 ILE 48 3.93 +/- 0.89 26.521% * 62.0684% (0.78 2.90 19.75) = 78.036% kept HB2 GLU- 45 - QD1 ILE 48 5.60 +/- 2.09 15.921% * 15.0037% (0.80 0.69 0.02) = 11.324% kept HB3 GLU- 45 - QD1 ILE 48 5.37 +/- 2.09 18.905% * 8.0494% (0.40 0.75 0.02) = 7.214% kept HG3 ARG+ 53 - QD1 ILE 48 10.61 +/- 2.71 4.891% * 4.8366% (0.30 0.58 0.38) = 1.121% kept HB2 LYS+ 44 - QD1 ILE 48 6.33 +/- 2.31 18.158% * 0.9870% (0.23 0.16 0.15) = 0.850% kept HB3 GLU- 75 - QD1 ILE 48 13.35 +/- 3.60 2.656% * 5.8510% (0.56 0.38 0.02) = 0.737% kept HB3 PRO 31 - QD1 ILE 48 8.31 +/- 2.42 9.706% * 1.4749% (0.23 0.24 0.02) = 0.679% kept HG3 PRO 86 - QD1 ILE 48 14.16 +/- 1.87 0.580% * 0.4281% (0.78 0.02 0.02) = 0.012% HB3 GLU- 10 - QD1 ILE 48 16.05 +/- 3.37 0.440% * 0.4426% (0.81 0.02 0.02) = 0.009% HB3 LYS+ 110 - QD1 ILE 48 17.51 +/- 4.02 0.509% * 0.3552% (0.65 0.02 0.02) = 0.009% HB3 GLU- 107 - QD1 ILE 48 18.46 +/- 3.17 0.392% * 0.2869% (0.53 0.02 0.02) = 0.005% HG2 PRO 116 - QD1 ILE 48 15.10 +/- 2.79 0.587% * 0.0600% (0.11 0.02 0.02) = 0.002% HB2 PRO 112 - QD1 ILE 48 17.50 +/- 3.42 0.375% * 0.0878% (0.16 0.02 0.02) = 0.002% HB3 PRO 112 - QD1 ILE 48 17.63 +/- 3.48 0.358% * 0.0684% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1150 (1.96, 4.28, 55.61 ppm): 11 chemical-shift based assignments, quality = 0.223, support = 0.235, residual support = 0.02: HG3 PRO 104 - HA LEU 90 6.58 +/- 1.54 30.005% * 19.8909% (0.18 0.24 0.02) = 43.276% kept HG3 PRO 116 - HA LEU 90 10.86 +/- 3.35 12.154% * 42.3011% (0.29 0.31 0.02) = 37.281% kept HB3 LYS+ 55 - HA LEU 90 19.07 +/- 6.77 7.058% * 12.1365% (0.23 0.11 0.02) = 6.211% kept HB2 PRO 116 - HA LEU 90 11.08 +/- 2.79 9.392% * 7.0591% (0.08 0.18 0.02) = 4.808% kept HB2 GLU- 75 - HA LEU 90 13.49 +/- 3.48 7.026% * 6.6049% (0.17 0.08 0.02) = 3.365% kept HB VAL 13 - HA LEU 90 15.60 +/- 5.24 7.957% * 2.7839% (0.29 0.02 0.02) = 1.606% kept HG3 PRO 31 - HA LEU 90 12.53 +/- 2.60 8.858% * 2.2341% (0.24 0.02 0.02) = 1.435% kept HB3 GLU- 109 - HA LEU 90 13.88 +/- 3.40 3.878% * 2.7654% (0.29 0.02 0.02) = 0.778% kept HB VAL 122 - HA LEU 90 17.03 +/- 3.89 3.124% * 2.7839% (0.29 0.02 0.02) = 0.631% kept HG2 PRO 112 - HA LEU 90 13.12 +/- 3.98 7.037% * 0.9517% (0.10 0.02 0.02) = 0.486% kept HB2 LYS+ 108 - HA LEU 90 14.48 +/- 2.56 3.511% * 0.4886% (0.05 0.02 0.02) = 0.124% kept Distance limit 5.50 A violated in 2 structures by 0.65 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1151 (1.74, 0.39, 14.04 ppm): 6 chemical-shift based assignments, quality = 0.408, support = 6.04, residual support = 149.5: O HB ILE 48 - QD1 ILE 48 2.71 +/- 0.33 88.090% * 97.7475% (0.41 10.0 6.05 149.75) = 99.814% kept HB3 GLU- 50 - QD1 ILE 48 7.05 +/- 1.15 8.106% * 1.9457% (0.73 1.0 0.22 3.58) = 0.183% kept HB VAL 94 - QD1 ILE 48 12.86 +/- 1.53 1.118% * 0.0904% (0.38 1.0 0.02 0.02) = 0.001% HB2 GLN 16 - QD1 ILE 48 12.55 +/- 2.80 1.338% * 0.0634% (0.26 1.0 0.02 0.02) = 0.001% HB2 HIS+ 7 - QD1 ILE 48 16.02 +/- 3.47 0.718% * 0.0833% (0.35 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - QD1 ILE 48 16.96 +/- 3.20 0.630% * 0.0697% (0.29 1.0 0.02 0.02) = 0.001% Distance limit 5.24 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 = 0.429, support = 2.94, residual support = 7.59: T HG LEU 17 - HA LEU 90 9.48 +/- 6.26 18.935% * 83.5834% (0.42 10.00 3.17 8.03) = 87.121% kept HB3 LEU 17 - HA LEU 90 9.93 +/- 5.93 15.725% * 8.0826% (0.46 1.00 1.79 8.03) = 6.996% kept HD3 LYS+ 32 - HA LEU 90 13.04 +/- 5.49 12.487% * 6.0551% (0.56 1.00 1.09 0.67) = 4.162% kept HB ILE 19 - HA LEU 90 10.46 +/- 4.38 15.294% * 1.8168% (0.46 1.00 0.40 0.02) = 1.529% kept HB3 LYS+ 32 - HA LEU 90 12.78 +/- 4.73 8.607% * 0.1713% (0.86 1.00 0.02 0.67) = 0.081% HG3 LYS+ 110 - HA LEU 90 13.85 +/- 4.64 10.411% * 0.0644% (0.32 1.00 0.02 0.02) = 0.037% HG2 LYS+ 110 - HA LEU 90 13.78 +/- 4.00 8.499% * 0.0586% (0.30 1.00 0.02 0.02) = 0.027% HG3 LYS+ 60 - HA LEU 90 20.46 +/- 4.33 4.874% * 0.0972% (0.49 1.00 0.02 0.02) = 0.026% HD3 LYS+ 60 - HA LEU 90 19.82 +/- 3.93 5.167% * 0.0706% (0.36 1.00 0.02 0.02) = 0.020% Distance limit 4.82 A violated in 9 structures by 2.65 A, kept. Peak 1153 (1.47, 0.39, 14.05 ppm): 4 chemical-shift based assignments, quality = 0.804, support = 4.22, residual support = 15.2: HB3 LEU 67 - QD1 ILE 48 4.48 +/- 2.19 66.995% * 99.5204% (0.80 4.22 15.26) = 99.906% kept QB ALA 70 - QD1 ILE 48 9.63 +/- 1.98 16.292% * 0.2676% (0.46 0.02 0.02) = 0.065% HG LEU 74 - QD1 ILE 48 10.45 +/- 2.75 10.899% * 0.1292% (0.22 0.02 0.10) = 0.021% HG LEU 90 - QD1 ILE 48 15.28 +/- 3.45 5.815% * 0.0828% (0.14 0.02 0.02) = 0.007% Distance limit 4.73 A violated in 3 structures by 0.71 A, kept. Peak 1154 (1.14, 0.40, 14.02 ppm): 7 chemical-shift based assignments, quality = 0.579, support = 0.549, residual support = 0.333: HG3 LYS+ 32 - QD1 ILE 48 9.59 +/- 2.89 20.067% * 63.3764% (0.58 0.66 0.46) = 71.314% kept QB ALA 33 - QD1 ILE 48 10.41 +/- 2.68 14.109% * 30.5761% (0.58 0.32 0.02) = 24.191% kept HG LEU 74 - QD1 ILE 48 10.45 +/- 2.75 15.352% * 2.2940% (0.70 0.02 0.10) = 1.975% kept HG3 PRO 59 - QD1 ILE 48 6.71 +/- 1.53 31.147% * 0.9452% (0.29 0.02 0.02) = 1.651% kept QG2 THR 96 - QD1 ILE 48 10.81 +/- 2.66 12.914% * 0.7842% (0.24 0.02 0.02) = 0.568% kept HD3 LYS+ 111 - QD1 ILE 48 19.22 +/- 3.87 2.347% * 1.6694% (0.51 0.02 0.02) = 0.220% kept QG2 THR 106 - QD1 ILE 48 14.26 +/- 2.20 4.064% * 0.3547% (0.11 0.02 0.02) = 0.081% Distance limit 5.50 A violated in 1 structures by 0.46 A, kept. Peak 1155 (0.95, 0.40, 14.04 ppm): 8 chemical-shift based assignments, quality = 0.704, support = 4.12, residual support = 15.2: QG2 VAL 62 - QD1 ILE 48 2.88 +/- 0.81 44.085% * 49.1367% (0.69 5.02 19.75) = 73.517% kept QG2 ILE 29 - QD1 ILE 48 5.32 +/- 2.58 22.363% * 18.6465% (0.74 1.79 3.35) = 14.152% kept HG12 ILE 29 - QD1 ILE 48 6.93 +/- 2.57 12.344% * 16.4849% (0.67 1.75 3.35) = 6.906% kept HG3 LYS+ 63 - QD1 ILE 48 6.46 +/- 1.31 12.550% * 11.8825% (0.78 1.07 0.02) = 5.061% kept HG12 ILE 68 - QD1 ILE 48 7.65 +/- 1.17 2.853% * 3.4611% (0.74 0.33 0.02) = 0.335% kept HG LEU 74 - QD1 ILE 48 10.45 +/- 2.75 4.055% * 0.1597% (0.57 0.02 0.10) = 0.022% QD1 LEU 17 - QD1 ILE 48 11.24 +/- 2.65 1.025% * 0.1098% (0.39 0.02 0.02) = 0.004% QG1 VAL 105 - QD1 ILE 48 12.32 +/- 2.32 0.726% * 0.1187% (0.42 0.02 0.02) = 0.003% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.84, 4.28, 55.45 ppm): 15 chemical-shift based assignments, quality = 0.309, support = 2.7, residual support = 10.5: T QD2 LEU 90 - HA LEU 90 2.98 +/- 0.77 30.493% * 30.7885% (0.28 10.00 2.64 12.93) = 57.751% kept T QD2 LEU 17 - HA LEU 90 8.36 +/- 5.25 11.275% * 39.9306% (0.36 10.00 3.06 8.03) = 27.696% kept T QG1 VAL 94 - HA LEU 90 6.29 +/- 2.07 6.534% * 19.6251% (0.53 10.00 0.66 0.02) = 7.889% kept QD1 LEU 90 - HA LEU 90 2.85 +/- 0.69 33.498% * 3.0781% (0.13 1.00 4.28 12.93) = 6.343% kept T HG LEU 74 - HA LEU 90 10.60 +/- 2.46 0.804% * 4.9777% (0.28 10.00 0.32 0.02) = 0.246% kept HG3 LYS+ 113 - HA LEU 90 14.60 +/- 5.73 6.989% * 0.0498% (0.45 1.00 0.02 0.31) = 0.021% HG2 LYS+ 113 - HA LEU 90 14.74 +/- 5.93 4.450% * 0.0657% (0.59 1.00 0.02 0.31) = 0.018% T HG2 LYS+ 117 - HA LEU 90 16.55 +/- 2.50 0.266% * 0.6569% (0.59 10.00 0.02 0.02) = 0.011% T HG3 LYS+ 117 - HA LEU 90 15.92 +/- 2.33 0.303% * 0.5307% (0.48 10.00 0.02 0.02) = 0.010% QG1 VAL 13 - HA LEU 90 12.94 +/- 4.19 1.113% * 0.0776% (0.70 1.00 0.02 0.02) = 0.005% QG2 VAL 13 - HA LEU 90 12.48 +/- 3.93 0.796% * 0.0712% (0.64 1.00 0.02 0.02) = 0.003% HB ILE 101 - HA LEU 90 12.00 +/- 2.74 1.048% * 0.0399% (0.36 1.00 0.02 0.02) = 0.003% QD1 ILE 29 - HA LEU 90 13.52 +/- 2.54 0.477% * 0.0813% (0.73 1.00 0.02 0.02) = 0.002% QD2 LEU 67 - HA LEU 90 12.85 +/- 3.15 1.364% * 0.0144% (0.13 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - HA LEU 90 12.44 +/- 2.47 0.589% * 0.0127% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1158 (0.71, 0.39, 14.05 ppm): 14 chemical-shift based assignments, quality = 0.779, support = 6.64, residual support = 147.9: QG2 ILE 48 - QD1 ILE 48 1.84 +/- 0.22 70.751% * 88.7696% (0.78 6.72 149.75) = 98.622% kept HG LEU 67 - QD1 ILE 48 5.03 +/- 1.74 11.084% * 6.8497% (0.48 0.84 15.26) = 1.192% kept QD1 ILE 68 - QD1 ILE 48 6.33 +/- 1.68 3.291% * 3.0382% (0.48 0.37 0.02) = 0.157% kept HG2 PRO 59 - QD1 ILE 48 6.90 +/- 1.32 2.908% * 0.1743% (0.52 0.02 0.02) = 0.008% QG2 VAL 40 - QD1 ILE 48 8.64 +/- 1.77 1.321% * 0.2251% (0.67 0.02 0.02) = 0.005% QG2 ILE 101 - QD1 ILE 48 9.73 +/- 2.50 0.990% * 0.2487% (0.74 0.02 0.02) = 0.004% HG3 LYS+ 66 - QD1 ILE 48 6.51 +/- 1.34 2.670% * 0.0749% (0.22 0.02 0.02) = 0.003% QD2 LEU 9 - QD1 ILE 48 12.49 +/- 3.82 0.863% * 0.1634% (0.48 0.02 0.02) = 0.002% QD1 ILE 19 - QD1 ILE 48 8.17 +/- 2.14 2.257% * 0.0533% (0.16 0.02 0.02) = 0.002% QD1 LEU 9 - QD1 ILE 48 11.96 +/- 3.48 0.903% * 0.1108% (0.33 0.02 0.02) = 0.002% HB2 LEU 9 - QD1 ILE 48 14.83 +/- 4.16 0.544% * 0.1743% (0.52 0.02 0.02) = 0.001% HG LEU 74 - QD1 ILE 48 10.45 +/- 2.75 0.924% * 0.0397% (0.12 0.02 0.10) = 0.001% HG12 ILE 19 - QD1 ILE 48 9.67 +/- 2.17 0.907% * 0.0365% (0.11 0.02 0.02) = 0.001% QG2 VAL 94 - QD1 ILE 48 10.05 +/- 1.39 0.586% * 0.0416% (0.12 0.02 0.02) = 0.000% Distance limit 4.62 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 = 0.558, support = 1.78, residual support = 17.2: HA ILE 100 - QD1 ILE 100 3.26 +/- 0.62 34.318% * 38.3166% (0.61 2.04 21.38) = 63.736% kept HA ILE 101 - QD1 ILE 100 4.95 +/- 1.02 13.706% * 24.8535% (0.59 1.39 12.50) = 16.510% kept HA VAL 99 - QD1 ILE 100 4.46 +/- 1.04 19.335% * 14.9391% (0.31 1.55 10.63) = 14.000% kept HA VAL 73 - QD1 ILE 100 8.03 +/- 2.02 7.567% * 6.7054% (0.44 0.49 0.02) = 2.459% kept HA ASN 89 - QD1 ILE 100 9.64 +/- 2.55 5.145% * 9.6140% (0.49 0.64 0.13) = 2.397% kept HA ASN 76 - QD1 ILE 100 9.38 +/- 2.38 3.528% * 3.3307% (0.43 0.25 0.02) = 0.570% kept HA ALA 103 - QD1 ILE 100 8.53 +/- 2.03 5.814% * 0.4433% (0.72 0.02 0.02) = 0.125% kept HA SER 77 - QD1 ILE 100 10.36 +/- 2.58 2.979% * 0.5173% (0.21 0.08 0.02) = 0.075% HA LYS+ 32 - QD1 ILE 100 10.70 +/- 3.47 2.861% * 0.4326% (0.71 0.02 0.02) = 0.060% HA PRO 86 - QD1 ILE 100 12.98 +/- 3.28 1.563% * 0.4065% (0.66 0.02 0.02) = 0.031% HA GLU- 50 - QD1 ILE 100 10.53 +/- 3.01 2.241% * 0.2653% (0.43 0.02 0.02) = 0.029% HA CYS 123 - QD1 ILE 100 15.29 +/- 4.82 0.944% * 0.1759% (0.29 0.02 0.02) = 0.008% 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 11.01 +/- 2.55 100.000% *100.0000% (0.33 0.02 0.02) = 100.000% kept Distance limit 4.09 A violated in 20 structures by 6.91 A, eliminated. Peak unassigned. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.255, support = 2.31, residual support = 14.1: O HN ALA 70 - HA ALA 70 2.50 +/- 0.22 99.685% * 99.8372% (0.25 10.0 2.31 14.14) = 99.999% kept HE1 TRP 51 - HA ALA 70 19.03 +/- 3.29 0.315% * 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): 6 chemical-shift based assignments, quality = 0.197, support = 1.92, residual support = 4.86: HN GLU- 10 - HA ALA 11 5.45 +/- 0.39 66.350% * 97.5747% (0.20 1.93 4.87) = 99.693% kept HN GLU- 18 - HA ALA 11 13.74 +/- 3.74 9.686% * 0.9371% (0.18 0.02 0.02) = 0.140% kept HN HIS+ 4 - HA ALA 11 13.27 +/- 3.91 11.958% * 0.5341% (0.10 0.02 0.02) = 0.098% HN GLY 92 - HA ALA 11 19.53 +/- 5.99 6.140% * 0.4941% (0.10 0.02 0.02) = 0.047% HN GLU- 107 - HA ALA 11 22.87 +/- 7.12 3.841% * 0.2822% (0.05 0.02 0.02) = 0.017% HN LYS+ 113 - HA ALA 11 23.96 +/- 6.09 2.025% * 0.1778% (0.03 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 1232 (8.38, 4.09, 53.26 ppm): 3 chemical-shift based assignments, quality = 0.369, support = 3.0, residual support = 17.6: O HN GLY 71 - HA ALA 70 2.91 +/- 0.50 92.281% * 99.8537% (0.37 10.0 3.00 17.65) = 99.993% kept HN ALA 103 - HA ALA 70 11.28 +/- 4.09 5.412% * 0.0936% (0.35 1.0 0.02 0.02) = 0.005% HN LYS+ 108 - HA ALA 70 16.54 +/- 5.27 2.307% * 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 = 2.22, residual support = 14.1: O T QB ALA 70 - HA ALA 70 2.13 +/- 0.01 89.717% * 99.7893% (0.56 10.0 10.00 2.22 14.14) = 99.995% kept HB2 LYS+ 72 - HA ALA 70 6.98 +/- 1.47 4.516% * 0.0464% (0.26 1.0 1.00 0.02 2.13) = 0.002% HG3 LYS+ 72 - HA ALA 70 7.05 +/- 1.20 3.428% * 0.0353% (0.20 1.0 1.00 0.02 2.13) = 0.001% HB3 LEU 67 - HA ALA 70 10.28 +/- 0.95 0.874% * 0.0464% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA ALA 70 11.01 +/- 2.11 1.044% * 0.0242% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ALA 70 16.69 +/- 4.28 0.421% * 0.0585% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1238 (1.37, 4.23, 53.10 ppm): 12 chemical-shift based assignments, quality = 0.083, support = 2.44, residual support = 11.6: O QB ALA 11 - HA ALA 11 2.13 +/- 0.01 93.129% * 95.5759% (0.08 10.0 2.44 11.62) = 99.976% kept HB2 LEU 17 - HA ALA 11 12.70 +/- 4.28 3.004% * 0.1722% (0.15 1.0 0.02 0.02) = 0.006% QB ALA 91 - HA ALA 11 16.44 +/- 4.98 0.723% * 0.5978% (0.52 1.0 0.02 0.02) = 0.005% HG3 ARG+ 22 - HA ALA 11 17.24 +/- 5.59 0.533% * 0.5174% (0.45 1.0 0.02 0.02) = 0.003% QG2 THR 39 - HA ALA 11 17.36 +/- 5.25 0.497% * 0.4255% (0.37 1.0 0.02 0.02) = 0.002% HG13 ILE 19 - HA ALA 11 16.31 +/- 3.42 0.404% * 0.4960% (0.43 1.0 0.02 0.02) = 0.002% HB3 LYS+ 20 - HA ALA 11 16.04 +/- 2.94 0.283% * 0.5555% (0.48 1.0 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA ALA 11 16.17 +/- 2.96 0.317% * 0.3757% (0.33 1.0 0.02 0.02) = 0.001% HG3 LYS+ 20 - HA ALA 11 16.36 +/- 3.49 0.312% * 0.3259% (0.28 1.0 0.02 0.02) = 0.001% HG LEU 74 - HA ALA 11 18.60 +/- 4.42 0.242% * 0.3251% (0.28 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA ALA 11 16.22 +/- 4.33 0.479% * 0.0956% (0.08 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA ALA 11 26.75 +/- 5.50 0.076% * 0.5373% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1239 (8.25, 4.24, 52.81 ppm): 11 chemical-shift based assignments, quality = 0.169, support = 1.76, residual support = 4.91: O HN GLU- 12 - HA ALA 11 2.80 +/- 0.47 85.408% * 99.0090% (0.17 10.0 1.76 4.91) = 99.980% kept HN GLN 16 - HA ALA 11 10.36 +/- 2.58 7.998% * 0.1241% (0.19 1.0 0.02 0.02) = 0.012% HN HIS+ 7 - HA ALA 11 10.39 +/- 1.72 2.283% * 0.1065% (0.16 1.0 0.02 0.02) = 0.003% HN THR 106 - HA ALA 11 21.75 +/- 5.74 1.101% * 0.1550% (0.23 1.0 0.02 0.02) = 0.002% HN LEU 67 - HA ALA 11 19.11 +/- 5.26 0.882% * 0.0940% (0.14 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA ALA 11 23.06 +/- 6.17 0.396% * 0.1536% (0.23 1.0 0.02 0.02) = 0.001% HN MET 118 - HA ALA 11 23.27 +/- 7.39 0.510% * 0.0877% (0.13 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA ALA 11 20.49 +/- 5.24 0.353% * 0.0754% (0.11 1.0 0.02 0.02) = 0.000% HN SER 49 - HA ALA 11 20.36 +/- 4.03 0.459% * 0.0529% (0.08 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA ALA 11 19.37 +/- 5.31 0.469% * 0.0478% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA ALA 11 26.44 +/- 4.53 0.140% * 0.0940% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1240 (4.32, 4.31, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1241 (4.25, 4.24, 52.85 ppm): 19 chemical-shift based assignments, quality = 0.216, support = 0.02, residual support = 0.02: HA HIS+ 8 - HA ALA 11 8.52 +/- 1.17 23.771% * 5.8108% (0.19 0.02 0.02) = 23.973% kept HA HIS+ 4 - HA ALA 11 12.69 +/- 3.60 11.735% * 8.9824% (0.29 0.02 0.02) = 18.295% kept HA2 GLY 114 - HA ALA 11 23.61 +/- 6.82 5.650% * 8.8046% (0.28 0.02 0.02) = 8.634% kept HA LYS+ 108 - HA ALA 11 24.35 +/- 7.46 4.292% * 8.6687% (0.28 0.02 0.02) = 6.457% kept HA GLU- 18 - HA ALA 11 14.60 +/- 4.10 8.722% * 3.6928% (0.12 0.02 0.02) = 5.590% kept HA PRO 59 - HA ALA 11 21.14 +/- 5.77 3.753% * 8.4970% (0.27 0.02 0.02) = 5.535% kept HA VAL 73 - HA ALA 11 18.95 +/- 5.23 6.357% * 4.5613% (0.15 0.02 0.02) = 5.033% kept HA GLU- 75 - HA ALA 11 20.54 +/- 5.33 4.100% * 6.5226% (0.21 0.02 0.02) = 4.641% kept HA ASN 89 - HA ALA 11 18.65 +/- 4.81 3.129% * 8.1504% (0.26 0.02 0.02) = 4.426% kept HA GLU- 56 - HA ALA 11 21.08 +/- 5.86 2.539% * 8.2918% (0.27 0.02 0.02) = 3.654% kept HA VAL 65 - HA ALA 11 21.93 +/- 6.36 4.635% * 3.3712% (0.11 0.02 0.02) = 2.712% kept HA ALA 91 - HA ALA 11 20.19 +/- 6.33 5.228% * 2.4975% (0.08 0.02 0.02) = 2.266% kept HA GLU- 54 - HA ALA 11 21.74 +/- 5.45 2.386% * 4.7259% (0.15 0.02 0.02) = 1.957% kept HA SER 49 - HA ALA 11 21.14 +/- 4.36 2.434% * 4.0271% (0.13 0.02 0.02) = 1.702% kept HD3 PRO 59 - HA ALA 11 20.77 +/- 5.17 2.482% * 2.7724% (0.09 0.02 0.02) = 1.194% kept HA ARG+ 84 - HA ALA 11 23.39 +/- 5.42 1.847% * 3.6928% (0.12 0.02 0.02) = 1.184% kept HA PRO 52 - HA ALA 11 22.22 +/- 5.65 2.400% * 2.7724% (0.09 0.02 0.02) = 1.155% kept HA SER 85 - HA ALA 11 21.82 +/- 5.12 2.077% * 2.7724% (0.09 0.02 0.02) = 0.999% kept HA ALA 42 - HA ALA 11 20.29 +/- 4.72 2.462% * 1.3859% (0.04 0.02 0.02) = 0.592% kept Distance limit 3.03 A violated in 20 structures by 4.48 A, eliminated. Peak unassigned. Peak 1245 (4.08, 4.25, 53.15 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 2.75, residual support = 9.28: HA ASN 89 - HA ALA 91 6.34 +/- 0.48 43.838% * 97.6527% (0.20 2.76 9.32) = 99.618% kept HA ALA 70 - HA ALA 91 12.86 +/- 5.01 17.389% * 0.3721% (0.10 0.02 0.02) = 0.151% kept HA VAL 105 - HA ALA 91 8.97 +/- 1.77 20.574% * 0.1575% (0.04 0.02 0.02) = 0.075% HA LYS+ 63 - HA ALA 91 22.75 +/- 5.20 4.017% * 0.6933% (0.19 0.02 0.02) = 0.065% HA LYS+ 44 - HA ALA 91 18.76 +/- 4.11 3.425% * 0.5443% (0.15 0.02 0.02) = 0.043% HB3 SER 77 - HA ALA 91 16.04 +/- 3.97 9.257% * 0.1512% (0.04 0.02 0.02) = 0.033% HB2 SER 49 - HA ALA 91 21.93 +/- 3.68 1.501% * 0.4290% (0.12 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 1 structures by 0.72 A, kept. Peak 1246 (3.95, 4.26, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.343, support = 2.73, residual support = 9.21: HA ASN 89 - HA ALA 91 6.34 +/- 0.48 28.515% * 96.2340% (0.34 2.76 9.32) = 98.789% kept HA ALA 93 - HA ALA 91 6.91 +/- 0.38 21.598% * 0.5480% (0.27 0.02 2.60) = 0.426% kept HA1 GLY 114 - HA ALA 91 13.04 +/- 5.27 16.540% * 0.7028% (0.35 0.02 0.02) = 0.418% kept HA LEU 74 - HA ALA 91 11.36 +/- 3.10 13.792% * 0.2213% (0.11 0.02 0.02) = 0.110% kept HB3 CYS 121 - HA ALA 91 16.08 +/- 5.11 9.109% * 0.2948% (0.15 0.02 0.02) = 0.097% HB3 SER 77 - HA ALA 91 16.04 +/- 3.97 2.685% * 0.6369% (0.31 0.02 0.02) = 0.062% HA LYS+ 44 - HA ALA 91 18.76 +/- 4.11 1.878% * 0.6894% (0.34 0.02 0.02) = 0.047% HA VAL 122 - HA ALA 91 17.42 +/- 4.58 2.260% * 0.3772% (0.19 0.02 0.02) = 0.031% HB THR 96 - HA ALA 91 15.15 +/- 1.94 2.407% * 0.1788% (0.09 0.02 0.02) = 0.015% HA ILE 48 - HA ALA 91 19.13 +/- 2.64 1.216% * 0.1168% (0.06 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.19 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 = 1.95, residual support = 13.8: O T QB ALA 37 - HA ALA 37 2.14 +/- 0.01 87.179% * 87.3756% (0.16 10.0 10.00 1.95 13.92) = 98.739% kept QG2 THR 38 - HA ALA 37 5.04 +/- 0.87 9.325% * 10.3512% (0.16 1.0 1.00 2.37 7.99) = 1.251% kept T HG3 LYS+ 108 - HA ALA 37 24.87 +/- 5.88 0.293% * 1.4599% (0.27 1.0 10.00 0.02 0.02) = 0.006% QB ALA 42 - HA ALA 37 8.52 +/- 1.24 1.873% * 0.0751% (0.14 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HA ALA 37 14.51 +/- 2.07 0.415% * 0.1460% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG LEU 90 - HA ALA 37 20.14 +/- 5.39 0.366% * 0.1121% (0.20 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HA ALA 37 24.02 +/- 7.41 0.186% * 0.1513% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA ALA 37 20.36 +/- 3.16 0.151% * 0.1236% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA ALA 37 23.37 +/- 3.52 0.087% * 0.1489% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA ALA 37 19.63 +/- 2.14 0.126% * 0.0563% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.92 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 = 0.196, support = 0.02, residual support = 0.02: QG2 THR 96 - HA ALA 37 14.72 +/- 4.76 18.305% * 16.3642% (0.22 0.02 0.02) = 29.149% kept QG2 THR 61 - HA ALA 37 15.68 +/- 2.46 9.358% * 22.3362% (0.30 0.02 0.02) = 20.340% kept QB ALA 33 - HA ALA 37 9.55 +/- 1.34 32.499% * 5.6193% (0.08 0.02 0.02) = 17.771% kept HG LEU 74 - HA ALA 37 19.63 +/- 2.14 4.391% * 22.4342% (0.30 0.02 0.02) = 9.586% kept QG2 THR 79 - HA ALA 37 23.04 +/- 4.02 4.703% * 15.4799% (0.21 0.02 0.02) = 7.085% kept HG3 LYS+ 32 - HA ALA 37 13.61 +/- 1.68 12.432% * 5.6193% (0.08 0.02 0.02) = 6.798% kept QG2 THR 95 - HA ALA 37 14.65 +/- 4.32 14.096% * 4.4598% (0.06 0.02 0.02) = 6.117% kept HD3 LYS+ 111 - HA ALA 37 25.73 +/- 6.36 4.216% * 7.6871% (0.10 0.02 0.02) = 3.154% kept Distance limit 5.50 A violated in 17 structures by 2.99 A, eliminated. Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.177, support = 0.02, residual support = 0.02: QE TYR 83 - QD1 ILE 101 5.10 +/- 1.59 82.507% * 53.3284% (0.18 0.02 0.02) = 84.349% kept HZ3 TRP 51 - QD1 ILE 101 11.17 +/- 2.90 17.493% * 46.6716% (0.16 0.02 0.02) = 15.651% kept Distance limit 5.50 A violated in 2 structures by 0.41 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1262 (4.94, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.131, support = 2.27, residual support = 17.4: HA GLN 102 - QD1 ILE 101 3.99 +/- 0.80 68.702% * 44.2422% (0.11 2.36 25.05) = 66.706% kept HA HIS+ 98 - QD1 ILE 101 7.63 +/- 2.30 27.365% * 55.3835% (0.16 2.07 1.96) = 33.262% kept HA ALA 33 - QD1 ILE 101 12.82 +/- 2.44 3.933% * 0.3743% (0.11 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1268 (4.21, 0.55, 10.94 ppm): 17 chemical-shift based assignments, quality = 0.213, support = 2.11, residual support = 4.25: HA ASN 89 - QD1 ILE 101 7.29 +/- 1.97 13.646% * 61.9346% (0.29 1.95 2.94) = 58.004% kept HA VAL 73 - QD1 ILE 101 5.71 +/- 1.48 21.407% * 25.8373% (0.09 2.56 6.71) = 37.959% kept HA ASP- 82 - QD1 ILE 101 10.04 +/- 2.10 5.444% * 6.2704% (0.25 0.23 0.02) = 2.343% kept HA ALA 42 - QD1 ILE 101 13.45 +/- 3.11 6.494% * 0.5399% (0.25 0.02 0.02) = 0.241% kept HA LYS+ 110 - QD1 ILE 101 13.68 +/- 2.88 5.485% * 0.5632% (0.26 0.02 0.02) = 0.212% kept HB3 HIS+ 14 - QD1 ILE 101 13.05 +/- 4.08 4.391% * 0.6727% (0.31 0.02 0.02) = 0.203% kept HA GLU- 109 - QD1 ILE 101 12.70 +/- 2.87 4.094% * 0.6609% (0.30 0.02 0.02) = 0.186% kept HA GLU- 18 - QD1 ILE 101 9.52 +/- 3.02 7.838% * 0.3023% (0.14 0.02 0.02) = 0.163% kept HA SER 49 - QD1 ILE 101 12.49 +/- 3.46 7.368% * 0.2772% (0.13 0.02 0.02) = 0.140% kept HA GLU- 64 - QD1 ILE 101 14.82 +/- 4.08 5.560% * 0.3547% (0.16 0.02 0.02) = 0.135% kept HA GLU- 12 - QD1 ILE 101 14.92 +/- 4.00 2.923% * 0.6047% (0.28 0.02 0.02) = 0.121% kept HA MET 126 - QD1 ILE 101 15.67 +/- 5.85 6.126% * 0.1875% (0.09 0.02 0.02) = 0.079% HB3 SER 49 - QD1 ILE 101 13.41 +/- 3.07 1.810% * 0.5848% (0.27 0.02 0.02) = 0.073% HA ALA 11 - QD1 ILE 101 15.61 +/- 3.94 1.530% * 0.6682% (0.31 0.02 0.02) = 0.070% HA GLU- 54 - QD1 ILE 101 15.04 +/- 4.76 2.031% * 0.2300% (0.11 0.02 0.02) = 0.032% HA LYS+ 44 - QD1 ILE 101 11.99 +/- 2.58 2.619% * 0.1436% (0.07 0.02 0.02) = 0.026% HA HIS+ 8 - QD1 ILE 101 15.87 +/- 3.69 1.234% * 0.1681% (0.08 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1271 (2.07, 0.55, 10.97 ppm): 13 chemical-shift based assignments, quality = 0.334, support = 3.57, residual support = 12.0: HB3 GLU- 75 - QD1 ILE 101 4.76 +/- 1.66 27.905% * 89.5929% (0.34 3.73 12.65) = 95.213% kept HB3 LYS+ 120 - QD1 ILE 101 12.29 +/- 5.75 14.165% * 6.8761% (0.33 0.30 0.02) = 3.709% kept HA1 GLY 58 - QD1 ILE 101 10.96 +/- 4.28 12.701% * 1.4149% (0.06 0.35 0.02) = 0.684% kept HG3 ARG+ 53 - QD1 ILE 101 14.66 +/- 4.46 8.023% * 0.5346% (0.38 0.02 0.02) = 0.163% kept HG3 PRO 86 - QD1 ILE 101 9.46 +/- 3.22 10.568% * 0.1193% (0.08 0.02 0.02) = 0.048% HB2 GLU- 45 - QD1 ILE 101 12.79 +/- 3.61 4.141% * 0.2402% (0.17 0.02 0.02) = 0.038% HB3 GLU- 10 - QD1 ILE 101 15.49 +/- 3.85 3.871% * 0.2011% (0.14 0.02 0.02) = 0.030% HB2 LEU 43 - QD1 ILE 101 10.26 +/- 2.48 3.828% * 0.1828% (0.13 0.02 0.02) = 0.027% HD3 LYS+ 110 - QD1 ILE 101 14.24 +/- 3.40 2.614% * 0.2608% (0.18 0.02 0.02) = 0.026% HB2 LYS+ 110 - QD1 ILE 101 13.27 +/- 2.77 2.993% * 0.2203% (0.15 0.02 0.02) = 0.025% HB VAL 62 - QD1 ILE 101 13.84 +/- 2.92 3.377% * 0.1193% (0.08 0.02 0.02) = 0.015% HB VAL 87 - QD1 ILE 101 11.67 +/- 3.01 4.265% * 0.0725% (0.05 0.02 0.02) = 0.012% HB VAL 125 - QD1 ILE 101 15.97 +/- 4.98 1.550% * 0.1654% (0.12 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1272 (1.63, 0.55, 10.95 ppm): 13 chemical-shift based assignments, quality = 0.315, support = 3.42, residual support = 36.7: O T HG12 ILE 101 - QD1 ILE 101 2.14 +/- 0.02 60.603% * 88.8491% (0.31 10.0 10.00 3.45 37.32) = 97.715% kept HB ILE 100 - QD1 ILE 101 5.13 +/- 1.22 12.070% * 10.3106% (0.31 1.0 1.00 2.32 12.50) = 2.258% kept HB3 ARG+ 22 - QD1 ILE 101 9.26 +/- 4.24 13.863% * 0.0457% (0.16 1.0 1.00 0.02 0.02) = 0.012% HB3 MET 97 - QD1 ILE 101 7.42 +/- 2.41 5.630% * 0.0386% (0.14 1.0 1.00 0.02 0.02) = 0.004% T HG3 ARG+ 84 - QD1 ILE 101 9.85 +/- 2.14 1.001% * 0.2091% (0.07 1.0 10.00 0.02 0.02) = 0.004% HB2 LEU 67 - QD1 ILE 101 10.32 +/- 2.76 1.263% * 0.0888% (0.31 1.0 1.00 0.02 0.02) = 0.002% T HB2 HIS+ 8 - QD1 ILE 101 16.30 +/- 3.75 0.393% * 0.2091% (0.07 1.0 10.00 0.02 0.02) = 0.001% HG LEU 23 - QD1 ILE 101 10.48 +/- 2.36 0.805% * 0.0921% (0.33 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QD1 ILE 101 10.65 +/- 2.08 0.797% * 0.0645% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 ILE 101 13.81 +/- 3.18 1.152% * 0.0320% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 110 - QD1 ILE 101 13.51 +/- 2.96 0.665% * 0.0290% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - QD1 ILE 101 11.32 +/- 3.48 0.862% * 0.0186% (0.07 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 101 12.25 +/- 3.01 0.894% * 0.0127% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.17 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 = 0.287, support = 5.53, residual support = 33.2: T HG LEU 74 - QD1 ILE 101 3.61 +/- 0.81 45.984% * 92.9477% (0.29 10.00 5.78 33.19) = 93.771% kept HB3 LEU 74 - QD1 ILE 101 3.97 +/- 1.32 41.154% * 6.8813% (0.24 1.00 1.82 33.19) = 6.213% kept HG2 LYS+ 32 - QD1 ILE 101 11.76 +/- 2.96 4.035% * 0.1168% (0.37 1.00 0.02 0.02) = 0.010% HB2 LYS+ 55 - QD1 ILE 101 13.70 +/- 5.08 6.472% * 0.0361% (0.11 1.00 0.02 0.02) = 0.005% QG2 THR 46 - QD1 ILE 101 11.28 +/- 1.95 2.355% * 0.0181% (0.06 1.00 0.02 0.02) = 0.001% Distance limit 5.38 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 = 0.288, support = 4.15, residual support = 22.0: T HG LEU 74 - QD1 ILE 101 3.61 +/- 0.81 41.926% * 53.2125% (0.27 10.00 5.78 33.19) = 62.620% kept T QG1 VAL 99 - QD1 ILE 101 5.18 +/- 2.28 29.144% * 43.2334% (0.32 10.00 1.40 2.65) = 35.366% kept HG13 ILE 100 - QD1 ILE 101 5.61 +/- 1.51 21.277% * 3.2717% (0.20 1.00 1.71 12.50) = 1.954% kept HG2 LYS+ 20 - QD1 ILE 101 7.13 +/- 1.92 7.654% * 0.2824% (0.31 1.00 0.09 0.02) = 0.061% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1275 (0.72, 0.55, 10.95 ppm): 11 chemical-shift based assignments, quality = 0.214, support = 3.63, residual support = 36.4: QG2 ILE 101 - QD1 ILE 101 2.58 +/- 0.52 49.399% * 69.6355% (0.25 3.26 37.32) = 83.599% kept HG LEU 74 - QD1 ILE 101 3.61 +/- 0.81 25.903% * 24.8896% (0.05 5.78 33.19) = 15.668% kept QD1 ILE 68 - QD1 ILE 101 6.26 +/- 1.86 9.150% * 2.6845% (0.26 0.12 0.02) = 0.597% kept QG2 ILE 48 - QD1 ILE 101 9.43 +/- 2.50 2.878% * 0.4845% (0.28 0.02 0.02) = 0.034% QD1 LEU 9 - QD1 ILE 101 12.43 +/- 3.65 4.048% * 0.3388% (0.19 0.02 0.02) = 0.033% QD2 LEU 9 - QD1 ILE 101 13.06 +/- 3.84 2.308% * 0.4472% (0.26 0.02 0.02) = 0.025% QG2 VAL 40 - QD1 ILE 101 12.03 +/- 2.68 0.821% * 0.5390% (0.31 0.02 0.02) = 0.011% HG3 LYS+ 66 - QD1 ILE 101 11.01 +/- 3.45 1.524% * 0.2504% (0.14 0.02 0.02) = 0.009% HG2 PRO 59 - QD1 ILE 101 13.00 +/- 4.08 1.316% * 0.2504% (0.14 0.02 0.13) = 0.008% HG LEU 67 - QD1 ILE 101 10.90 +/- 3.16 1.423% * 0.2296% (0.13 0.02 0.02) = 0.008% HB2 LEU 9 - QD1 ILE 101 14.90 +/- 4.48 1.231% * 0.2504% (0.14 0.02 0.02) = 0.007% Distance limit 4.45 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 = 0.342, support = 1.31, residual support = 2.12: HA THR 95 - HD2 PRO 116 15.10 +/- 5.55 13.198% * 48.8002% (0.62 0.58 0.69) = 48.127% kept HA ASN 89 - HD2 PRO 116 10.23 +/- 2.26 8.737% * 28.4316% (0.17 1.27 0.47) = 18.563% kept HA ASN 89 - HD2 PRO 86 6.12 +/- 1.89 16.141% * 14.4564% (0.04 2.44 5.19) = 17.437% kept HA ASN 89 - HD3 PRO 86 5.01 +/- 2.07 33.803% * 6.0375% (0.02 2.42 5.19) = 15.250% kept HA ILE 19 - HD2 PRO 116 13.66 +/- 4.50 4.288% * 0.7888% (0.29 0.02 0.02) = 0.253% kept HA SER 69 - HD2 PRO 116 15.52 +/- 4.48 3.307% * 0.4050% (0.15 0.02 0.02) = 0.100% kept HA THR 95 - HD2 PRO 86 13.33 +/- 3.14 2.787% * 0.4446% (0.17 0.02 0.02) = 0.093% HA ILE 19 - HD2 PRO 86 12.27 +/- 3.90 4.103% * 0.2088% (0.08 0.02 0.02) = 0.064% HA THR 95 - HD3 PRO 86 12.90 +/- 3.09 3.909% * 0.1870% (0.07 0.02 0.02) = 0.055% HA ILE 19 - HD3 PRO 86 11.39 +/- 4.12 6.237% * 0.0878% (0.03 0.02 0.02) = 0.041% HA SER 69 - HD2 PRO 86 15.43 +/- 3.71 1.550% * 0.1072% (0.04 0.02 0.02) = 0.012% HA SER 69 - HD3 PRO 86 14.65 +/- 3.51 1.940% * 0.0451% (0.02 0.02 0.02) = 0.007% Distance limit 4.92 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): 51 chemical-shift based assignments, quality = 0.277, support = 3.41, residual support = 17.6: O HG2 PRO 116 - HD2 PRO 116 2.48 +/- 0.27 26.184% * 47.4847% (0.34 10.0 1.00 2.31 5.75) = 54.217% kept O HG3 PRO 86 - HD2 PRO 86 2.82 +/- 0.22 18.668% * 36.0156% (0.26 10.0 1.00 4.20 31.74) = 29.318% kept O T HG3 PRO 86 - HD3 PRO 86 2.39 +/- 0.21 29.324% * 12.8417% (0.09 10.0 10.00 5.62 31.74) = 16.421% kept HG3 PRO 86 - HD2 PRO 116 7.74 +/- 4.38 2.452% * 0.1197% (0.86 1.0 1.00 0.02 10.71) = 0.013% HB2 PRO 112 - HD2 PRO 116 7.34 +/- 1.66 1.987% * 0.0616% (0.44 1.0 1.00 0.02 0.02) = 0.005% T HB3 GLU- 45 - HD2 PRO 116 19.29 +/- 4.58 0.082% * 1.0568% (0.76 1.0 10.00 0.02 0.02) = 0.004% HB3 LYS+ 110 - HD2 PRO 116 11.15 +/- 3.03 0.573% * 0.1262% (0.91 1.0 1.00 0.02 0.02) = 0.003% T HB2 GLU- 45 - HD2 PRO 116 19.67 +/- 4.61 0.077% * 0.9187% (0.66 1.0 10.00 0.02 0.02) = 0.003% HB3 PRO 112 - HD2 PRO 116 8.30 +/- 1.40 0.947% * 0.0520% (0.38 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 107 - HD2 PRO 116 15.46 +/- 3.90 0.272% * 0.1197% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HD2 PRO 86 11.57 +/- 2.84 0.743% * 0.0380% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HD2 PRO 86 8.16 +/- 4.40 1.676% * 0.0143% (0.10 1.0 1.00 0.02 10.71) = 0.001% HB2 GLU- 18 - HD2 PRO 116 14.33 +/- 5.88 0.916% * 0.0250% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HD2 PRO 116 15.12 +/- 4.18 0.254% * 0.0767% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HD2 PRO 86 12.28 +/- 5.37 2.114% * 0.0075% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD2 PRO 86 12.63 +/- 3.38 0.430% * 0.0360% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - HD2 PRO 116 12.03 +/- 3.93 0.627% * 0.0195% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HD2 PRO 116 15.51 +/- 3.46 0.150% * 0.0761% (0.55 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 45 - HD3 PRO 86 18.40 +/- 3.53 0.094% * 0.1134% (0.08 1.0 10.00 0.02 0.02) = 0.000% HB2 PRO 112 - HD2 PRO 86 11.84 +/- 3.00 0.570% * 0.0185% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 45 - HD3 PRO 86 18.59 +/- 3.68 0.107% * 0.0986% (0.07 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD2 PRO 116 22.49 +/- 6.29 0.094% * 0.1013% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD3 PRO 86 7.84 +/- 4.01 1.861% * 0.0051% (0.04 1.0 1.00 0.02 10.71) = 0.000% HB3 LYS+ 110 - HD3 PRO 86 11.32 +/- 3.11 0.672% * 0.0135% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD2 PRO 86 11.71 +/- 2.58 0.390% * 0.0229% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD2 PRO 116 20.07 +/- 4.07 0.066% * 0.1197% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 86 14.44 +/- 3.32 0.336% * 0.0231% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 86 12.03 +/- 2.87 0.428% * 0.0157% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 86 11.51 +/- 5.51 2.476% * 0.0027% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 116 18.82 +/- 4.63 0.085% * 0.0767% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD2 PRO 86 9.18 +/- 2.44 1.089% * 0.0059% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 86 13.45 +/- 3.47 0.554% * 0.0082% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 86 12.63 +/- 2.58 0.320% * 0.0128% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HD3 PRO 86 11.63 +/- 2.64 0.436% * 0.0066% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 11.52 +/- 2.03 0.322% * 0.0082% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 86 19.22 +/- 3.49 0.080% * 0.0318% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD2 PRO 86 19.96 +/- 3.51 0.069% * 0.0360% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HD2 PRO 86 19.42 +/- 3.61 0.085% * 0.0276% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD3 PRO 86 8.68 +/- 2.40 1.049% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 86 11.81 +/- 2.45 0.382% * 0.0056% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 116 21.88 +/- 6.32 0.109% * 0.0171% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD2 PRO 86 21.64 +/- 4.49 0.060% * 0.0305% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 86 19.28 +/- 3.30 0.076% * 0.0231% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 116 22.91 +/- 4.93 0.055% * 0.0315% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 86 19.21 +/- 3.55 0.084% * 0.0128% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 86 18.45 +/- 3.38 0.096% * 0.0082% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 86 19.67 +/- 5.35 0.152% * 0.0052% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 86 21.01 +/- 4.76 0.071% * 0.0109% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 86 22.02 +/- 3.65 0.051% * 0.0095% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD3 PRO 86 19.34 +/- 5.07 0.143% * 0.0018% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 21.37 +/- 3.71 0.062% * 0.0034% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.78 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 = 0.371, support = 1.06, residual support = 1.68: HA THR 95 - HD3 PRO 116 14.86 +/- 5.46 14.597% * 60.6109% (0.58 0.58 0.69) = 58.226% kept HA ASN 89 - HD3 PRO 86 5.01 +/- 2.07 39.127% * 8.9560% (0.02 2.42 5.19) = 23.062% kept HA ASN 89 - HD3 PRO 116 9.96 +/- 2.40 10.006% * 26.3288% (0.15 0.94 0.47) = 17.338% kept HA THR 95 - HD3 PRO 112 15.83 +/- 6.21 10.981% * 1.0789% (0.30 0.02 0.02) = 0.780% kept HA ILE 19 - HD3 PRO 116 13.45 +/- 4.27 3.843% * 0.9883% (0.27 0.02 0.02) = 0.250% kept HA THR 95 - HD3 PRO 86 12.90 +/- 3.09 3.949% * 0.2773% (0.08 0.02 0.02) = 0.072% HA SER 69 - HD3 PRO 116 15.39 +/- 4.02 2.109% * 0.5074% (0.14 0.02 0.02) = 0.070% HA ILE 19 - HD3 PRO 86 11.39 +/- 4.12 7.529% * 0.1303% (0.04 0.02 0.02) = 0.065% HA ILE 19 - HD3 PRO 112 15.49 +/- 4.18 1.669% * 0.5068% (0.14 0.02 0.02) = 0.056% HA ASN 89 - HD3 PRO 112 12.29 +/- 2.09 2.816% * 0.2881% (0.08 0.02 0.02) = 0.053% HA SER 69 - HD3 PRO 112 18.31 +/- 4.59 1.076% * 0.2602% (0.07 0.02 0.02) = 0.018% HA SER 69 - HD3 PRO 86 14.65 +/- 3.51 2.299% * 0.0669% (0.02 0.02 0.02) = 0.010% Distance limit 4.86 A violated in 0 structures by 0.06 A, kept. Peak 1288 (4.60, 3.80, 50.88 ppm): 8 chemical-shift based assignments, quality = 0.0773, support = 0.873, residual support = 0.435: HA ASN 89 - HD3 PRO 116 9.96 +/- 2.40 34.092% * 78.1110% (0.07 0.94 0.47) = 93.011% kept HA ASN 89 - HD3 PRO 112 12.29 +/- 2.09 20.789% * 2.4824% (0.11 0.02 0.02) = 1.803% kept HA HIS+ 6 - HD3 PRO 112 25.95 +/- 8.51 8.609% * 5.1447% (0.22 0.02 0.02) = 1.547% kept HA ASP- 25 - HD3 PRO 112 20.49 +/- 6.40 10.141% * 3.6618% (0.16 0.02 0.02) = 1.297% kept HA ASP- 25 - HD3 PRO 116 18.40 +/- 6.97 11.819% * 2.4584% (0.11 0.02 0.02) = 1.015% kept HA HIS+ 6 - HD3 PRO 116 23.85 +/- 6.32 5.003% * 3.4539% (0.15 0.02 0.02) = 0.604% kept HA LEU 9 - HD3 PRO 116 22.62 +/- 6.03 6.554% * 1.8830% (0.08 0.02 0.02) = 0.431% kept HA LEU 9 - HD3 PRO 112 25.03 +/- 6.19 2.992% * 2.8047% (0.12 0.02 0.02) = 0.293% kept Distance limit 5.15 A violated in 18 structures by 3.55 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 = 8.05: O HD3 PRO 112 - HD2 PRO 112 1.75 +/- 0.00 96.486% * 99.5719% (0.13 10.0 2.96 8.05) = 99.998% kept HD3 PRO 116 - HD2 PRO 112 9.79 +/- 2.10 2.076% * 0.0387% (0.05 1.0 0.02 0.02) = 0.001% HA ASN 89 - HD2 PRO 112 12.61 +/- 1.68 0.301% * 0.0871% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 41 - HD2 PRO 112 24.49 +/- 5.71 0.194% * 0.0862% (0.11 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HD2 PRO 112 14.83 +/- 4.92 0.690% * 0.0230% (0.03 1.0 0.02 0.02) = 0.000% HA ILE 48 - HD2 PRO 112 20.60 +/- 4.14 0.093% * 0.0739% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 45 - HD2 PRO 112 22.27 +/- 4.67 0.075% * 0.0826% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HD2 PRO 112 21.68 +/- 4.04 0.085% * 0.0366% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.51 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 = 8.05: O T HD2 PRO 112 - HD3 PRO 112 1.75 +/- 0.00 96.374% * 97.3041% (0.17 10.0 10.00 2.96 8.05) = 99.968% kept HA ASN 89 - HD3 PRO 116 9.96 +/- 2.40 0.929% * 1.8910% (0.07 1.0 1.00 0.94 0.47) = 0.019% T HD2 PRO 112 - HD3 PRO 116 9.79 +/- 2.10 2.074% * 0.5794% (0.10 1.0 10.00 0.02 0.02) = 0.013% HA ASN 89 - HD3 PRO 112 12.29 +/- 2.09 0.353% * 0.0678% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HD3 PRO 112 20.40 +/- 4.36 0.103% * 0.0989% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HD3 PRO 116 17.88 +/- 4.02 0.168% * 0.0589% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 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): 18 chemical-shift based assignments, quality = 0.246, support = 4.56, residual support = 28.4: O HB3 PRO 86 - HD2 PRO 86 3.66 +/- 0.23 20.576% * 37.4807% (0.21 10.0 4.25 31.74) = 46.324% kept O HB2 PRO 86 - HD2 PRO 86 4.02 +/- 0.21 16.105% * 23.1924% (0.13 10.0 5.99 31.74) = 22.436% kept HB3 PRO 86 - HD2 PRO 116 7.08 +/- 5.31 12.593% * 13.6397% (0.82 1.0 1.84 10.71) = 10.317% kept O HB3 PRO 86 - HD3 PRO 86 3.99 +/- 0.13 15.926% * 9.6078% (0.05 10.0 5.97 31.74) = 9.191% kept O HB2 PRO 86 - HD3 PRO 86 3.88 +/- 0.12 17.077% * 5.9451% (0.03 10.0 6.45 31.74) = 6.098% kept HB2 PRO 86 - HD2 PRO 116 7.02 +/- 5.22 9.624% * 9.7200% (0.51 1.0 2.12 10.71) = 5.619% kept HB2 TYR 83 - HD2 PRO 116 13.75 +/- 2.95 1.112% * 0.0737% (0.41 1.0 0.02 0.02) = 0.005% HB2 TYR 83 - HD2 PRO 86 8.34 +/- 1.60 2.746% * 0.0186% (0.10 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HD2 PRO 116 19.16 +/- 5.30 0.492% * 0.0806% (0.45 1.0 0.02 0.02) = 0.002% HG3 GLU- 64 - HD2 PRO 116 22.59 +/- 5.06 0.175% * 0.1397% (0.78 1.0 0.02 0.02) = 0.001% HB2 TYR 83 - HD3 PRO 86 8.77 +/- 1.13 1.797% * 0.0048% (0.03 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HD2 PRO 86 17.69 +/- 4.60 0.404% * 0.0204% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 86 21.55 +/- 4.04 0.166% * 0.0353% (0.20 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HD2 PRO 116 24.12 +/- 6.21 0.184% * 0.0205% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 86 16.94 +/- 4.65 0.540% * 0.0052% (0.03 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 86 20.91 +/- 4.06 0.209% * 0.0090% (0.05 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HD2 PRO 86 23.19 +/- 5.31 0.129% * 0.0052% (0.03 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HD3 PRO 86 22.56 +/- 5.15 0.146% * 0.0013% (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 1311 (2.30, 3.82, 51.00 ppm): 10 chemical-shift based assignments, quality = 0.492, support = 2.16, residual support = 10.7: HB2 PRO 86 - HD3 PRO 116 6.65 +/- 5.64 25.796% * 67.4147% (0.51 2.59 10.71) = 68.808% kept HB3 PRO 86 - HD3 PRO 116 6.72 +/- 5.68 25.865% * 29.9581% (0.47 1.24 10.71) = 30.659% kept HB2 PRO 86 - HD3 PRO 112 11.25 +/- 3.72 7.524% * 0.3956% (0.38 0.02 0.02) = 0.118% kept HB3 PRO 86 - HD3 PRO 112 11.42 +/- 3.52 7.878% * 0.3652% (0.35 0.02 0.02) = 0.114% kept HA1 GLY 58 - HD3 PRO 116 19.19 +/- 5.45 6.122% * 0.3116% (0.30 0.02 0.02) = 0.075% HG3 GLU- 64 - HD3 PRO 116 22.50 +/- 4.88 2.978% * 0.5997% (0.58 0.02 0.02) = 0.071% HB2 TYR 83 - HD3 PRO 116 13.47 +/- 3.35 9.320% * 0.1499% (0.15 0.02 0.02) = 0.055% HB2 TYR 83 - HD3 PRO 112 15.88 +/- 4.12 9.814% * 0.1137% (0.11 0.02 0.02) = 0.044% HA1 GLY 58 - HD3 PRO 112 21.16 +/- 5.87 3.357% * 0.2365% (0.23 0.02 0.02) = 0.031% HG3 GLU- 64 - HD3 PRO 112 24.77 +/- 5.03 1.346% * 0.4551% (0.44 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 3 structures by 1.23 A, kept. Peak 1312 (2.02, 3.81, 50.97 ppm): 34 chemical-shift based assignments, quality = 0.431, support = 1.6, residual support = 7.35: O HG2 PRO 116 - HD3 PRO 116 2.72 +/- 0.27 32.709% * 17.3706% (0.46 10.0 1.00 1.00 5.75) = 39.457% kept O HB3 PRO 112 - HD3 PRO 112 3.83 +/- 0.25 12.372% * 32.3237% (0.43 10.0 1.00 2.13 8.05) = 27.773% kept O HB2 PRO 112 - HD3 PRO 112 3.95 +/- 0.16 11.094% * 32.0376% (0.43 10.0 1.00 2.14 8.05) = 24.682% kept T HG2 PRO 86 - HD3 PRO 116 7.55 +/- 5.23 6.845% * 13.1009% (0.34 1.0 10.00 1.04 10.71) = 6.227% kept T HG3 PRO 86 - HD3 PRO 116 7.41 +/- 4.76 5.788% * 4.4987% (0.12 1.0 10.00 1.04 10.71) = 1.808% kept HB2 PRO 112 - HD3 PRO 116 7.81 +/- 1.76 4.321% * 0.0345% (0.46 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 110 - HD3 PRO 112 5.12 +/- 1.44 8.828% * 0.0145% (0.19 1.0 1.00 0.02 0.02) = 0.009% HG2 PRO 116 - HD3 PRO 112 10.06 +/- 2.94 2.273% * 0.0323% (0.43 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 112 - HD3 PRO 116 8.71 +/- 1.69 2.080% * 0.0348% (0.46 1.0 1.00 0.02 0.02) = 0.005% HB2 GLU- 18 - HD3 PRO 116 14.17 +/- 5.63 1.703% * 0.0312% (0.42 1.0 1.00 0.02 0.02) = 0.004% HB2 GLU- 18 - HD3 PRO 112 15.04 +/- 6.31 1.699% * 0.0290% (0.39 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - HD3 PRO 116 12.03 +/- 3.86 1.230% * 0.0291% (0.39 1.0 1.00 0.02 0.02) = 0.002% HB VAL 105 - HD3 PRO 112 11.13 +/- 3.14 0.995% * 0.0270% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 107 - HD3 PRO 116 15.42 +/- 4.29 1.026% * 0.0211% (0.28 1.0 1.00 0.02 0.02) = 0.002% HB2 HIS+ 14 - HD3 PRO 116 20.18 +/- 5.43 0.685% * 0.0279% (0.37 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HD3 PRO 112 11.59 +/- 3.06 0.756% * 0.0235% (0.31 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HD3 PRO 116 11.29 +/- 3.27 1.009% * 0.0156% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HD3 PRO 116 15.13 +/- 3.76 0.344% * 0.0329% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 14 - HD3 PRO 112 20.90 +/- 5.89 0.431% * 0.0259% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HD3 PRO 112 17.34 +/- 4.64 0.712% * 0.0129% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD3 PRO 112 12.50 +/- 1.49 0.425% * 0.0196% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 86 - HD3 PRO 112 11.42 +/- 2.97 0.844% * 0.0081% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 112 16.95 +/- 3.54 0.220% * 0.0306% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 116 18.81 +/- 4.35 0.145% * 0.0329% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 116 15.31 +/- 3.72 0.342% * 0.0139% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 116 19.40 +/- 4.44 0.154% * 0.0266% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 116 22.85 +/- 4.72 0.097% * 0.0329% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 112 22.50 +/- 4.35 0.094% * 0.0306% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 112 22.31 +/- 5.14 0.109% * 0.0247% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 112 25.23 +/- 4.88 0.066% * 0.0306% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 112 24.47 +/- 7.18 0.251% * 0.0044% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 116 20.08 +/- 3.73 0.113% * 0.0087% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 116 22.31 +/- 6.02 0.165% * 0.0047% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 112 23.21 +/- 4.59 0.076% * 0.0081% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.99, 3.62, 50.80 ppm): 13 chemical-shift based assignments, quality = 0.0806, support = 2.4, residual support = 20.9: O HG3 PRO 104 - HD2 PRO 104 2.66 +/- 0.29 66.982% * 81.4659% (0.08 10.0 2.41 21.14) = 98.402% kept HB VAL 105 - HD2 PRO 104 6.99 +/- 1.02 4.643% * 14.7904% (0.14 1.0 2.11 7.90) = 1.239% kept HG2 PRO 86 - HD2 PRO 104 7.53 +/- 1.95 6.318% * 2.8602% (0.16 1.0 0.34 0.24) = 0.326% kept HB2 GLU- 18 - HD2 PRO 104 9.04 +/- 4.51 6.726% * 0.1229% (0.12 1.0 0.02 1.34) = 0.015% HG2 PRO 116 - HD2 PRO 104 10.13 +/- 2.85 5.137% * 0.0740% (0.07 1.0 0.02 0.02) = 0.007% HB3 PRO 31 - HD2 PRO 104 9.92 +/- 2.69 3.844% * 0.0380% (0.04 1.0 0.02 0.02) = 0.003% HB2 LYS+ 108 - HD2 PRO 104 13.00 +/- 1.94 0.765% * 0.1883% (0.18 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HD2 PRO 104 9.27 +/- 1.86 2.306% * 0.0464% (0.05 1.0 0.02 0.68) = 0.002% HB2 HIS+ 14 - HD2 PRO 104 15.59 +/- 3.25 0.492% * 0.1491% (0.15 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HD2 PRO 104 18.47 +/- 3.55 0.596% * 0.1057% (0.10 1.0 0.02 0.02) = 0.001% HB3 PRO 112 - HD2 PRO 104 13.11 +/- 2.31 0.855% * 0.0670% (0.07 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HD2 PRO 104 13.06 +/- 1.81 0.716% * 0.0541% (0.05 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HD2 PRO 104 15.79 +/- 2.71 0.618% * 0.0380% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.90 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): 11 chemical-shift based assignments, quality = 0.356, support = 2.67, residual support = 25.9: O HG3 PRO 31 - HD3 PRO 31 2.67 +/- 0.27 84.711% * 99.1947% (0.36 10.0 2.67 25.88) = 99.986% kept HG3 PRO 104 - HD3 PRO 31 9.55 +/- 2.72 4.477% * 0.0672% (0.24 1.0 0.02 0.02) = 0.004% HG3 PRO 116 - HD3 PRO 31 13.61 +/- 3.59 1.803% * 0.1185% (0.43 1.0 0.02 0.02) = 0.003% HB2 GLU- 75 - HD3 PRO 31 13.03 +/- 3.42 1.922% * 0.0720% (0.26 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HD3 PRO 31 13.62 +/- 3.03 1.420% * 0.0951% (0.34 1.0 0.02 0.02) = 0.002% HB VAL 13 - HD3 PRO 31 14.07 +/- 2.52 1.111% * 0.1188% (0.43 1.0 0.02 0.02) = 0.002% HB VAL 122 - HD3 PRO 31 18.42 +/- 4.61 1.009% * 0.1177% (0.42 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HD3 PRO 31 13.47 +/- 3.59 2.040% * 0.0367% (0.13 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HD3 PRO 31 16.47 +/- 3.33 0.612% * 0.1164% (0.42 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HD3 PRO 31 16.62 +/- 3.85 0.521% * 0.0446% (0.16 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 31 18.06 +/- 2.75 0.375% * 0.0183% (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 1316 (1.78, 3.58, 50.95 ppm): 30 chemical-shift based assignments, quality = 0.391, support = 2.53, residual support = 25.8: O HG2 PRO 31 - HD2 PRO 31 2.69 +/- 0.29 52.020% * 95.1734% (0.39 10.0 2.53 25.88) = 99.812% kept HB3 GLU- 18 - HD2 PRO 31 9.57 +/- 2.04 2.327% * 2.9550% (0.30 1.0 0.81 0.26) = 0.139% kept HB3 GLU- 18 - HD2 PRO 104 8.88 +/- 4.67 6.119% * 0.0857% (0.35 1.0 0.02 1.34) = 0.011% HB VAL 94 - HD2 PRO 104 6.03 +/- 2.32 15.992% * 0.0196% (0.08 1.0 0.02 2.08) = 0.006% HG2 PRO 31 - HD2 PRO 104 9.23 +/- 2.25 2.763% * 0.1119% (0.46 1.0 0.02 0.02) = 0.006% HB3 PRO 116 - HD2 PRO 104 10.50 +/- 2.47 1.814% * 0.1122% (0.46 1.0 0.02 0.02) = 0.004% HB3 LYS+ 44 - HD2 PRO 31 9.89 +/- 2.16 2.349% * 0.0579% (0.24 1.0 0.02 0.02) = 0.003% HB2 LYS+ 117 - HD2 PRO 31 16.52 +/- 4.80 1.733% * 0.0764% (0.31 1.0 0.02 0.02) = 0.003% HB3 LYS+ 63 - HD2 PRO 31 12.92 +/- 3.15 0.847% * 0.0902% (0.37 1.0 0.02 0.02) = 0.002% HB2 ARG+ 84 - HD2 PRO 104 10.62 +/- 2.15 2.718% * 0.0280% (0.12 1.0 0.02 0.02) = 0.002% HB3 LYS+ 117 - HD2 PRO 31 16.84 +/- 4.69 1.028% * 0.0693% (0.28 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HD2 PRO 104 13.49 +/- 3.26 0.752% * 0.0898% (0.37 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HD2 PRO 31 14.58 +/- 3.55 0.651% * 0.0954% (0.39 1.0 0.02 0.02) = 0.001% HB2 LYS+ 117 - HD2 PRO 104 13.65 +/- 2.24 0.538% * 0.0898% (0.37 1.0 0.02 0.02) = 0.001% HB3 LYS+ 63 - HD2 PRO 104 18.92 +/- 3.91 0.453% * 0.1061% (0.44 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HD2 PRO 104 13.45 +/- 2.01 0.558% * 0.0857% (0.35 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HD2 PRO 104 17.39 +/- 4.79 0.552% * 0.0857% (0.35 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HD2 PRO 104 14.01 +/- 2.22 0.501% * 0.0815% (0.33 1.0 0.02 0.02) = 0.001% HB3 HIS+ 7 - HD2 PRO 104 19.99 +/- 4.89 0.406% * 0.0937% (0.39 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HD2 PRO 31 14.33 +/- 2.36 0.463% * 0.0729% (0.30 1.0 0.02 0.02) = 0.001% HB3 LYS+ 44 - HD2 PRO 104 16.05 +/- 2.62 0.429% * 0.0680% (0.28 1.0 0.02 0.02) = 0.001% HB3 HIS+ 7 - HD2 PRO 31 17.55 +/- 4.12 0.340% * 0.0797% (0.33 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HD2 PRO 31 17.30 +/- 4.59 0.350% * 0.0764% (0.31 1.0 0.02 0.02) = 0.001% HB VAL 94 - HD2 PRO 31 10.58 +/- 2.41 1.484% * 0.0167% (0.07 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 104 12.56 +/- 2.23 0.890% * 0.0222% (0.09 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 31 18.77 +/- 2.83 0.219% * 0.0729% (0.30 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 31 17.42 +/- 3.86 0.510% * 0.0238% (0.10 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HD2 PRO 104 19.70 +/- 4.85 0.378% * 0.0222% (0.09 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 31 17.38 +/- 3.35 0.422% * 0.0189% (0.08 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HD2 PRO 31 17.04 +/- 3.83 0.395% * 0.0189% (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): 14 chemical-shift based assignments, quality = 0.432, support = 4.07, residual support = 25.8: O HG2 PRO 31 - HD3 PRO 31 2.50 +/- 0.27 82.541% * 94.8033% (0.43 10.0 4.08 25.88) = 99.758% kept HB3 GLU- 18 - HD3 PRO 31 8.62 +/- 2.00 4.092% * 4.4583% (0.48 1.0 0.85 0.26) = 0.233% kept HB2 LYS+ 117 - HD3 PRO 31 16.22 +/- 4.68 2.285% * 0.0575% (0.26 1.0 0.02 0.02) = 0.002% HB3 PRO 116 - HD3 PRO 31 14.16 +/- 3.70 1.060% * 0.0980% (0.45 1.0 0.02 0.02) = 0.001% HB VAL 94 - HD3 PRO 31 9.68 +/- 2.50 2.404% * 0.0410% (0.19 1.0 0.02 0.02) = 0.001% HB3 LYS+ 63 - HD3 PRO 31 13.70 +/- 3.20 1.076% * 0.0794% (0.36 1.0 0.02 0.02) = 0.001% HB3 LYS+ 44 - HD3 PRO 31 10.40 +/- 1.94 2.083% * 0.0373% (0.17 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HD3 PRO 31 16.54 +/- 4.60 1.353% * 0.0490% (0.22 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HD3 PRO 31 14.73 +/- 2.61 0.577% * 0.1055% (0.48 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HD3 PRO 31 17.05 +/- 4.59 0.646% * 0.0575% (0.26 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HD3 PRO 31 17.25 +/- 4.30 0.517% * 0.0619% (0.28 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD3 PRO 31 16.94 +/- 3.53 0.573% * 0.0532% (0.24 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HD3 PRO 31 16.77 +/- 4.04 0.494% * 0.0449% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 PRO 31 18.28 +/- 2.76 0.300% * 0.0532% (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 1320 (4.55, 3.75, 50.58 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 5.21, residual support = 55.6: HA ASN 89 - HD3 PRO 104 3.09 +/- 0.75 55.258% * 74.4895% (0.44 5.32 61.70) = 89.344% kept HA VAL 73 - HD3 PRO 104 6.13 +/- 1.97 20.496% * 23.6155% (0.17 4.37 4.91) = 10.506% kept HA LEU 17 - HD3 PRO 104 9.49 +/- 4.17 7.341% * 0.5179% (0.81 0.02 0.23) = 0.083% HA LYS+ 72 - HD3 PRO 104 7.81 +/- 2.89 14.530% * 0.1443% (0.23 0.02 0.02) = 0.046% HA THR 79 - HD3 PRO 104 13.62 +/- 2.58 1.155% * 0.5145% (0.81 0.02 0.02) = 0.013% HA LYS+ 78 - HD3 PRO 104 14.86 +/- 2.51 0.809% * 0.2527% (0.40 0.02 0.02) = 0.004% HA GLU- 10 - HD3 PRO 104 18.26 +/- 4.08 0.412% * 0.4655% (0.73 0.02 0.02) = 0.004% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1321 (4.57, 3.61, 50.61 ppm): 8 chemical-shift based assignments, quality = 0.165, support = 6.73, residual support = 58.6: HA ASN 89 - HD2 PRO 104 2.49 +/- 0.87 62.533% * 86.3821% (0.17 6.91 61.70) = 94.550% kept HA VAL 73 - HD2 PRO 104 6.55 +/- 2.31 25.167% * 12.1892% (0.05 3.66 4.91) = 5.369% kept HA LYS+ 72 - HD2 PRO 104 8.05 +/- 3.09 7.646% * 0.4908% (0.34 0.02 0.02) = 0.066% HA LEU 17 - HD2 PRO 104 9.56 +/- 4.47 2.783% * 0.1678% (0.12 0.02 0.23) = 0.008% HA ASP- 25 - HD2 PRO 104 16.57 +/- 3.88 0.589% * 0.2205% (0.15 0.02 0.02) = 0.002% HA THR 79 - HD2 PRO 104 13.95 +/- 2.70 0.551% * 0.1846% (0.13 0.02 0.02) = 0.002% HA LEU 9 - HD2 PRO 104 18.79 +/- 4.38 0.339% * 0.2984% (0.20 0.02 0.02) = 0.002% HA GLU- 10 - HD2 PRO 104 18.37 +/- 4.41 0.393% * 0.0666% (0.05 0.02 0.02) = 0.000% Distance limit 4.86 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 = 5.32, residual support = 61.7: HA ASN 89 - HD3 PRO 104 3.09 +/- 0.75 96.419% * 98.8762% (0.47 5.32 61.70) = 99.979% kept HA ILE 48 - HD3 PRO 104 13.57 +/- 2.23 2.088% * 0.5352% (0.67 0.02 0.02) = 0.012% HD2 PRO 112 - HD3 PRO 104 13.31 +/- 1.43 1.493% * 0.5885% (0.74 0.02 0.02) = 0.009% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 1326 (1.96, 3.75, 50.63 ppm): 11 chemical-shift based assignments, quality = 0.529, support = 3.33, residual support = 21.1: O HG3 PRO 104 - HD3 PRO 104 2.53 +/- 0.29 77.935% * 98.7701% (0.53 10.0 3.33 21.14) = 99.963% kept HG3 PRO 31 - HD3 PRO 104 9.10 +/- 2.84 7.762% * 0.1457% (0.78 1.0 0.02 0.02) = 0.015% HG3 PRO 116 - HD3 PRO 104 9.58 +/- 2.58 2.945% * 0.1741% (0.93 1.0 0.02 0.02) = 0.007% HB3 LYS+ 55 - HD3 PRO 104 16.12 +/- 5.53 2.535% * 0.1397% (0.75 1.0 0.02 0.02) = 0.005% HB2 GLU- 75 - HD3 PRO 104 9.52 +/- 1.53 2.003% * 0.1058% (0.57 1.0 0.02 0.68) = 0.003% HB3 GLU- 109 - HD3 PRO 104 12.30 +/- 2.02 1.115% * 0.1710% (0.92 1.0 0.02 0.02) = 0.002% HB2 PRO 116 - HD3 PRO 104 9.83 +/- 2.47 2.519% * 0.0538% (0.29 1.0 0.02 0.02) = 0.002% HB VAL 13 - HD3 PRO 104 14.97 +/- 3.29 0.663% * 0.1745% (0.93 1.0 0.02 0.02) = 0.002% HB VAL 122 - HD3 PRO 104 15.64 +/- 3.69 0.601% * 0.1729% (0.93 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HD3 PRO 104 12.95 +/- 2.20 1.045% * 0.0655% (0.35 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HD3 PRO 104 13.09 +/- 1.68 0.877% * 0.0269% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.31, 3.75, 50.60 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 2.81, residual support = 9.16: T QB ALA 103 - HD3 PRO 104 2.83 +/- 0.99 61.956% * 88.6294% (0.84 10.00 2.76 9.28) = 94.926% kept HG LEU 74 - HD3 PRO 104 5.49 +/- 2.00 26.083% * 11.2407% (0.56 1.00 3.76 6.95) = 5.068% kept HB2 LYS+ 55 - HD3 PRO 104 16.49 +/- 5.76 3.890% * 0.0333% (0.31 1.00 0.02 0.02) = 0.002% HB2 LEU 17 - HD3 PRO 104 10.23 +/- 4.35 5.842% * 0.0155% (0.15 1.00 0.02 0.23) = 0.002% QG2 THR 46 - HD3 PRO 104 13.50 +/- 3.43 1.236% * 0.0538% (0.51 1.00 0.02 0.02) = 0.001% QB ALA 11 - HD3 PRO 104 15.97 +/- 3.37 0.995% * 0.0274% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1328 (1.32, 3.60, 50.59 ppm): 6 chemical-shift based assignments, quality = 0.514, support = 2.54, residual support = 9.25: T QB ALA 103 - HD2 PRO 104 2.48 +/- 0.93 70.134% * 95.2850% (0.52 10.00 2.55 9.28) = 98.752% kept HG LEU 74 - HD2 PRO 104 6.04 +/- 1.89 18.384% * 4.5769% (0.35 1.00 1.43 6.95) = 1.243% kept HB2 LEU 17 - HD2 PRO 104 10.30 +/- 4.59 6.487% * 0.0189% (0.10 1.00 0.02 0.23) = 0.002% HB2 LYS+ 55 - HD2 PRO 104 16.55 +/- 6.31 2.971% * 0.0326% (0.18 1.00 0.02 0.02) = 0.001% QG2 THR 46 - HD2 PRO 104 13.80 +/- 3.05 1.209% * 0.0541% (0.29 1.00 0.02 0.02) = 0.001% QB ALA 11 - HD2 PRO 104 16.04 +/- 3.56 0.815% * 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): 9 chemical-shift based assignments, quality = 0.325, support = 0.083, residual support = 0.02: HA GLU- 45 - HD3 PRO 59 11.42 +/- 2.82 14.061% * 50.3055% (0.36 0.13 0.02) = 59.145% kept HA ILE 48 - HD3 PRO 59 7.83 +/- 2.43 36.966% * 5.4721% (0.25 0.02 0.02) = 16.914% kept HD3 PRO 116 - HD3 PRO 59 20.59 +/- 5.59 8.225% * 7.7628% (0.35 0.02 0.02) = 5.339% kept HA LYS+ 44 - HD3 PRO 59 12.14 +/- 2.85 15.441% * 3.5051% (0.16 0.02 0.02) = 4.526% kept HA ASN 89 - HD3 PRO 59 16.54 +/- 3.02 6.432% * 7.2379% (0.33 0.02 0.02) = 3.893% kept HD3 PRO 112 - HD3 PRO 59 22.40 +/- 6.14 6.973% * 6.4266% (0.29 0.02 0.02) = 3.747% kept HB3 SER 41 - HD3 PRO 59 17.98 +/- 2.77 4.371% * 7.7628% (0.35 0.02 0.02) = 2.837% kept HA2 GLY 92 - HD3 PRO 59 20.81 +/- 3.64 3.498% * 6.4266% (0.29 0.02 0.02) = 1.879% kept HA VAL 13 - HD3 PRO 59 20.07 +/- 3.72 4.032% * 5.1005% (0.23 0.02 0.02) = 1.720% kept Distance limit 5.50 A violated in 11 structures by 1.97 A, kept. Not enough support, support cutoff is 0.24 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 = 0.288, support = 4.38, residual support = 19.4: T HG LEU 74 - HB3 LEU 67 11.12 +/- 3.54 25.010% * 94.0318% (0.32 10.00 4.49 16.17) = 84.012% kept HB ILE 68 - HB3 LEU 67 4.67 +/- 0.76 74.990% * 5.9682% (0.11 1.00 3.80 36.42) = 15.988% kept Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.384, support = 3.54, residual support = 46.5: O QD2 LEU 67 - HB3 LEU 67 2.64 +/- 0.48 71.870% * 74.1065% (0.39 10.0 1.00 3.50 47.59) = 96.541% kept T HG LEU 74 - HB3 LEU 67 11.12 +/- 3.54 7.410% * 25.5626% (0.14 1.0 10.00 4.49 16.17) = 3.433% kept QB ALA 93 - HB3 LEU 67 13.64 +/- 3.64 8.713% * 0.0837% (0.44 1.0 1.00 0.02 0.02) = 0.013% QD1 ILE 100 - HB3 LEU 67 9.24 +/- 3.26 6.170% * 0.0789% (0.42 1.0 1.00 0.02 0.02) = 0.009% QD2 LEU 90 - HB3 LEU 67 13.52 +/- 2.64 1.695% * 0.0518% (0.27 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 17 - HB3 LEU 67 11.75 +/- 2.43 1.152% * 0.0416% (0.22 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 94 - HB3 LEU 67 10.96 +/- 2.21 1.738% * 0.0238% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 113 - HB3 LEU 67 19.26 +/- 4.07 0.601% * 0.0321% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB3 LEU 67 19.37 +/- 4.23 0.650% * 0.0190% (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 = 13.4: O T HA2 GLY 71 - HA1 GLY 71 1.75 +/- 0.00 87.310% * 99.5606% (0.68 10.0 10.00 2.00 13.37) = 99.988% kept HA ASN 89 - HA1 GLY 71 10.16 +/- 4.03 8.138% * 0.0981% (0.67 1.0 1.00 0.02 0.02) = 0.009% HB THR 106 - HA1 GLY 71 12.59 +/- 5.29 2.699% * 0.0374% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 88 - HA1 GLY 71 13.02 +/- 3.92 0.654% * 0.0944% (0.65 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - HA1 GLY 71 12.43 +/- 2.95 0.714% * 0.0491% (0.34 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HA1 GLY 71 18.86 +/- 3.76 0.188% * 0.0921% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HA1 GLY 71 22.88 +/- 4.66 0.110% * 0.0486% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HA1 GLY 71 16.32 +/- 3.00 0.187% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.00 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 = 13.4: O T HA1 GLY 71 - HA2 GLY 71 1.75 +/- 0.00 87.892% * 99.7051% (0.68 10.0 10.00 2.00 13.37) = 99.991% kept HD3 PRO 31 - HA2 GLY 71 10.88 +/- 3.67 6.401% * 0.0986% (0.67 1.0 1.00 0.02 0.02) = 0.007% HA ASN 89 - HA2 GLY 71 10.51 +/- 4.05 2.648% * 0.0407% (0.28 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 30 - HA2 GLY 71 12.72 +/- 3.83 2.261% * 0.0176% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HA2 GLY 71 14.64 +/- 3.24 0.338% * 0.0806% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA VAL 62 - HA2 GLY 71 16.55 +/- 3.47 0.303% * 0.0310% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HA2 GLY 71 16.42 +/- 3.18 0.157% * 0.0264% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.96 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 = 6.31, residual support = 68.8: O HN LEU 17 - HB2 LEU 17 3.29 +/- 0.60 96.054% * 99.9352% (0.33 10.0 6.31 68.76) = 99.997% kept HN MET 97 - HB2 LEU 17 12.91 +/- 3.32 3.946% * 0.0648% (0.21 1.0 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.46, 3.98, 45.56 ppm): 7 chemical-shift based assignments, quality = 0.403, support = 2.6, residual support = 9.99: O HN GLY 92 - HA1 GLY 92 2.43 +/- 0.23 80.915% * 99.5976% (0.40 10.0 2.60 10.00) = 99.984% kept HN GLU- 18 - HA1 GLY 92 10.13 +/- 4.46 9.488% * 0.0472% (0.19 1.0 0.02 0.02) = 0.006% HN LEU 74 - HA1 GLY 92 8.85 +/- 2.76 3.957% * 0.0834% (0.34 1.0 0.02 0.02) = 0.004% HN GLU- 107 - HA1 GLY 92 11.40 +/- 3.31 2.661% * 0.1138% (0.46 1.0 0.02 0.02) = 0.004% HN LYS+ 113 - HA1 GLY 92 14.66 +/- 4.82 1.044% * 0.1138% (0.46 1.0 0.02 0.02) = 0.001% HN GLU- 10 - HA1 GLY 92 20.11 +/- 7.02 1.745% * 0.0286% (0.12 1.0 0.02 0.02) = 0.001% HN ARG+ 53 - HA1 GLY 92 21.98 +/- 4.45 0.189% * 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 = 13.4: O HN GLY 71 - HA2 GLY 71 2.67 +/- 0.20 92.453% * 99.8623% (0.30 10.0 3.15 13.37) = 99.993% kept HN ALA 103 - HA2 GLY 71 10.62 +/- 4.02 6.350% * 0.0920% (0.27 1.0 0.02 0.02) = 0.006% HN LYS+ 108 - HA2 GLY 71 15.65 +/- 5.43 1.197% * 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 = 13.4: O HN GLY 71 - HA1 GLY 71 2.73 +/- 0.23 88.851% * 99.8560% (0.30 10.0 3.15 13.37) = 99.989% kept HN ALA 103 - HA1 GLY 71 10.02 +/- 3.94 9.849% * 0.0932% (0.28 1.0 0.02 0.02) = 0.010% HN LYS+ 108 - HA1 GLY 71 16.02 +/- 5.14 1.300% * 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): 8 chemical-shift based assignments, quality = 0.348, support = 3.61, residual support = 36.8: O HN ASP- 28 - HB3 ASP- 28 3.56 +/- 0.15 68.032% * 98.5540% (0.35 10.0 3.61 36.90) = 99.797% kept HN VAL 99 - HB3 ASP- 28 9.35 +/- 3.19 13.002% * 0.9677% (0.31 1.0 0.22 0.31) = 0.187% kept HN ASN 76 - HB3 ASP- 28 14.57 +/- 4.12 5.246% * 0.0419% (0.15 1.0 0.02 0.02) = 0.003% HN GLY 114 - HB3 ASP- 28 15.74 +/- 5.15 6.836% * 0.0302% (0.11 1.0 0.02 0.02) = 0.003% HN ALA 91 - HB3 ASP- 28 14.27 +/- 2.05 1.394% * 0.1357% (0.48 1.0 0.02 0.02) = 0.003% HN LEU 9 - HB3 ASP- 28 16.24 +/- 3.70 1.331% * 0.1310% (0.46 1.0 0.02 0.02) = 0.003% HN ASN 89 - HB3 ASP- 28 11.80 +/- 2.58 2.897% * 0.0463% (0.16 1.0 0.02 0.23) = 0.002% HN HIS+ 8 - HB3 ASP- 28 17.47 +/- 4.43 1.263% * 0.0932% (0.33 1.0 0.02 0.02) = 0.002% 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 = 0.353, support = 2.87, residual support = 5.75: O HN GLY 26 - HA1 GLY 26 2.64 +/- 0.27 50.531% * 50.6844% (0.36 10.0 2.87 5.75) = 52.309% kept O HN GLY 26 - HA2 GLY 26 2.69 +/- 0.21 47.650% * 49.0024% (0.35 10.0 2.88 5.75) = 47.690% kept HN SER 77 - HA1 GLY 26 19.65 +/- 4.97 0.245% * 0.0942% (0.67 1.0 0.02 0.02) = 0.000% HN SER 77 - HA2 GLY 26 19.60 +/- 4.92 0.240% * 0.0911% (0.64 1.0 0.02 0.02) = 0.000% HN SER 88 - HA2 GLY 26 16.00 +/- 4.05 0.600% * 0.0297% (0.21 1.0 0.02 0.02) = 0.000% HN SER 88 - HA1 GLY 26 16.24 +/- 4.04 0.463% * 0.0307% (0.22 1.0 0.02 0.02) = 0.000% HN SER 41 - HA2 GLY 26 19.41 +/- 2.19 0.138% * 0.0331% (0.23 1.0 0.02 0.02) = 0.000% HN SER 41 - HA1 GLY 26 19.56 +/- 2.33 0.134% * 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 = 3.66, residual support = 36.9: O T HA ASP- 28 - HB3 ASP- 28 2.65 +/- 0.24 100.000% *100.0000% (0.32 10.0 10.00 3.66 36.90) = 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 = 36.9: O T HA ASP- 28 - HB2 ASP- 28 2.55 +/- 0.32 100.000% *100.0000% (0.39 10.0 10.00 3.00 36.90) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.55, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1385 (4.55, 1.35, 45.38 ppm): 8 chemical-shift based assignments, quality = 0.536, support = 5.46, residual support = 67.8: O HA LEU 17 - HB2 LEU 17 2.69 +/- 0.29 68.646% * 88.3942% (0.54 10.0 5.49 68.76) = 98.242% kept HA ASN 89 - HB2 LEU 17 9.58 +/- 5.45 9.498% * 11.3410% (0.33 1.0 4.22 11.55) = 1.744% kept HA GLU- 10 - HB2 LEU 17 12.65 +/- 4.66 9.332% * 0.0577% (0.35 1.0 0.02 0.02) = 0.009% HA LYS+ 72 - HB2 LEU 17 12.45 +/- 4.35 2.096% * 0.0618% (0.38 1.0 0.02 0.02) = 0.002% HA VAL 73 - HB2 LEU 17 11.54 +/- 4.59 4.959% * 0.0180% (0.11 1.0 0.02 0.14) = 0.001% HA LEU 9 - HB2 LEU 17 13.66 +/- 5.48 4.554% * 0.0157% (0.10 1.0 0.02 0.02) = 0.001% HA THR 79 - HB2 LEU 17 19.84 +/- 4.04 0.400% * 0.0914% (0.56 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HB2 LEU 17 20.51 +/- 4.93 0.515% * 0.0202% (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 = 0.458, support = 0.626, residual support = 0.163: T HA ASN 89 - HA2 GLY 26 14.53 +/- 4.18 19.740% * 73.3726% (0.45 10.00 0.44 0.02) = 62.773% kept HA ILE 48 - HA2 GLY 26 9.93 +/- 3.71 34.054% * 19.4872% (0.48 1.00 1.09 0.41) = 28.761% kept HA ILE 48 - HA1 GLY 26 10.29 +/- 3.46 27.780% * 6.8210% (0.47 1.00 0.40 0.41) = 8.212% kept HA ASN 89 - HA1 GLY 26 14.82 +/- 4.31 18.426% * 0.3192% (0.43 1.00 0.02 0.02) = 0.255% kept Distance limit 5.13 A violated in 14 structures by 2.76 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 = 3.66, residual support = 36.9: O T HB3 ASP- 28 - HB2 ASP- 28 1.75 +/- 0.00 96.831% * 95.0529% (0.38 10.0 10.00 3.66 36.90) = 99.872% kept HA1 GLY 58 - HB2 ASP- 28 9.73 +/- 3.67 2.966% * 3.9174% (0.28 1.0 1.00 1.12 0.02) = 0.126% kept T HB2 LYS+ 78 - HB2 ASP- 28 17.71 +/- 4.31 0.204% * 1.0297% (0.41 1.0 10.00 0.02 0.02) = 0.002% Distance limit 5.10 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 = 3.66, residual support = 36.9: O T HB2 ASP- 28 - HB3 ASP- 28 1.75 +/- 0.00 87.052% * 99.5700% (0.40 10.0 10.00 3.66 36.90) = 99.991% kept HB VAL 47 - HB3 ASP- 28 10.05 +/- 4.58 3.501% * 0.0996% (0.40 1.0 1.00 0.02 0.02) = 0.004% HG3 GLN 102 - HB3 ASP- 28 10.34 +/- 3.55 2.402% * 0.0901% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - HB3 ASP- 28 12.75 +/- 3.45 0.977% * 0.0798% (0.32 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 ASP- 28 9.52 +/- 3.37 2.938% * 0.0230% (0.09 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 56 - HB3 ASP- 28 12.66 +/- 3.46 1.769% * 0.0310% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 43 - HB3 ASP- 28 10.73 +/- 2.21 0.749% * 0.0279% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 28 18.50 +/- 4.05 0.145% * 0.0650% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 28 11.22 +/- 2.15 0.468% * 0.0136% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.01 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): 7 chemical-shift based assignments, quality = 0.222, support = 3.83, residual support = 35.1: HB3 GLU- 18 - HB2 LEU 17 4.82 +/- 1.07 42.819% * 69.9141% (0.16 4.53 42.31) = 82.940% kept HB VAL 94 - HB2 LEU 17 10.30 +/- 4.85 22.004% * 23.0273% (0.52 0.46 0.02) = 14.038% kept HB2 HIS+ 7 - HB2 LEU 17 14.76 +/- 6.48 19.989% * 5.0385% (0.50 0.10 0.02) = 2.790% kept HB3 GLU- 50 - HB2 LEU 17 17.01 +/- 4.97 10.142% * 0.6284% (0.33 0.02 0.02) = 0.177% kept HB2 ARG+ 84 - HB2 LEU 17 17.07 +/- 5.08 1.272% * 0.8888% (0.47 0.02 0.02) = 0.031% HB ILE 48 - HB2 LEU 17 15.30 +/- 3.87 2.674% * 0.1944% (0.10 0.02 0.02) = 0.014% HB3 ARG+ 53 - HB2 LEU 17 18.20 +/- 4.40 1.099% * 0.3086% (0.16 0.02 0.02) = 0.009% Distance limit 4.93 A violated in 0 structures by 0.00 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): 12 chemical-shift based assignments, quality = 0.262, support = 5.37, residual support = 68.5: O HB3 LEU 17 - HB2 LEU 17 1.75 +/- 0.00 63.684% * 25.0410% (0.15 10.0 4.74 68.76) = 54.706% kept O HG LEU 17 - HB2 LEU 17 2.70 +/- 0.27 19.013% * 68.8290% (0.40 10.0 6.18 68.76) = 44.894% kept HB ILE 19 - HB2 LEU 17 6.79 +/- 1.40 1.916% * 5.7834% (0.42 1.0 1.60 0.86) = 0.380% kept HD3 LYS+ 32 - HB2 LEU 17 9.69 +/- 3.21 9.945% * 0.0338% (0.20 1.0 0.02 0.02) = 0.012% HB3 LYS+ 32 - HB2 LEU 17 9.00 +/- 2.68 1.967% * 0.0781% (0.46 1.0 0.02 0.02) = 0.005% HB3 LEU 90 - HB2 LEU 17 10.65 +/- 5.26 1.134% * 0.0250% (0.15 1.0 0.02 8.03) = 0.001% HB3 LEU 9 - HB2 LEU 17 13.91 +/- 5.56 0.550% * 0.0250% (0.15 1.0 0.02 0.02) = 0.000% HG13 ILE 29 - HB2 LEU 17 12.92 +/- 3.61 0.540% * 0.0178% (0.10 1.0 0.02 0.12) = 0.000% HG3 LYS+ 60 - HB2 LEU 17 19.00 +/- 5.50 0.114% * 0.0752% (0.44 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 17 16.52 +/- 6.02 0.539% * 0.0158% (0.09 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB2 LEU 17 18.63 +/- 4.75 0.114% * 0.0619% (0.36 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 17 16.68 +/- 5.76 0.484% * 0.0139% (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 = 0.559, support = 4.52, residual support = 68.3: O QD1 LEU 17 - HB2 LEU 17 2.55 +/- 0.45 56.795% * 91.2137% (0.56 10.0 4.54 68.76) = 99.241% kept HG LEU 74 - HB2 LEU 17 11.86 +/- 4.28 4.645% * 8.1671% (0.38 1.0 2.64 3.10) = 0.727% kept QG1 VAL 105 - HB2 LEU 17 11.47 +/- 4.08 3.752% * 0.0890% (0.55 1.0 0.02 0.02) = 0.006% QG2 VAL 73 - HB2 LEU 17 11.07 +/- 4.33 3.544% * 0.0805% (0.49 1.0 0.02 0.14) = 0.005% HG12 ILE 29 - HB2 LEU 17 12.42 +/- 3.59 3.521% * 0.0624% (0.38 1.0 0.02 0.12) = 0.004% QG2 ILE 29 - HB2 LEU 17 10.22 +/- 3.01 3.895% * 0.0507% (0.31 1.0 0.02 0.12) = 0.004% QG2 VAL 105 - HB2 LEU 17 10.42 +/- 4.03 11.110% * 0.0149% (0.09 1.0 0.02 0.02) = 0.003% QG2 VAL 99 - HB2 LEU 17 12.63 +/- 3.90 1.822% * 0.0836% (0.51 1.0 0.02 0.25) = 0.003% HG12 ILE 68 - HB2 LEU 17 10.65 +/- 2.38 2.027% * 0.0507% (0.31 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HB2 LEU 17 12.48 +/- 3.69 4.093% * 0.0169% (0.10 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HB2 LEU 17 10.03 +/- 2.00 1.605% * 0.0268% (0.16 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB2 LEU 17 11.95 +/- 5.00 1.459% * 0.0240% (0.15 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB2 LEU 17 14.61 +/- 3.43 0.565% * 0.0585% (0.36 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LEU 17 12.64 +/- 2.96 1.008% * 0.0215% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB2 LEU 17 21.31 +/- 4.30 0.159% * 0.0396% (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 = 0.112, support = 1.43, residual support = 2.22: HD2 PRO 116 - HA1 GLY 114 2.60 +/- 0.28 81.009% * 46.3881% (0.11 1.00 1.46 2.26) = 98.407% kept T HB THR 96 - HA1 GLY 114 17.36 +/- 5.30 1.353% * 15.0448% (0.26 10.00 0.02 0.02) = 0.533% kept T HA LYS+ 44 - HA1 GLY 114 18.69 +/- 4.63 0.513% * 23.7844% (0.41 10.00 0.02 0.02) = 0.320% kept HA ASN 89 - HA1 GLY 114 10.85 +/- 2.75 4.368% * 2.7002% (0.46 1.00 0.02 0.02) = 0.309% kept HA THR 96 - HA1 GLY 114 16.42 +/- 5.50 2.554% * 2.8029% (0.48 1.00 0.02 0.02) = 0.187% kept HD2 PRO 86 - HA1 GLY 114 10.05 +/- 3.93 4.229% * 0.7951% (0.14 1.00 0.02 0.02) = 0.088% HA LEU 74 - HA1 GLY 114 13.72 +/- 3.59 1.159% * 1.2820% (0.22 1.00 0.02 0.02) = 0.039% HA VAL 122 - HA1 GLY 114 16.20 +/- 4.34 1.487% * 0.7130% (0.12 1.00 0.02 0.02) = 0.028% HB2 SER 77 - HA1 GLY 114 19.36 +/- 3.89 0.332% * 2.8532% (0.49 1.00 0.02 0.02) = 0.025% HB3 CYS 121 - HA1 GLY 114 15.13 +/- 3.69 0.843% * 0.9754% (0.17 1.00 0.02 0.02) = 0.022% HA ILE 48 - HA1 GLY 114 18.26 +/- 4.52 0.849% * 0.7969% (0.14 1.00 0.02 0.02) = 0.018% HA VAL 125 - HA1 GLY 114 20.44 +/- 6.83 0.966% * 0.5008% (0.09 1.00 0.02 0.02) = 0.013% HB3 SER 77 - HA1 GLY 114 18.76 +/- 3.57 0.339% * 1.3629% (0.23 1.00 0.02 0.02) = 0.012% Distance limit 3.07 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 1406 (3.91, 3.88, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1407 (2.95, 4.29, 45.18 ppm): 4 chemical-shift based assignments, quality = 0.0348, support = 0.02, residual support = 0.02: HA1 GLY 58 - HA2 GLY 114 20.36 +/- 5.56 21.327% * 44.9768% (0.05 0.02 0.02) = 39.597% kept HG3 MET 97 - HA2 GLY 114 18.09 +/- 5.86 31.037% * 21.1508% (0.03 0.02 0.02) = 27.099% kept HB2 PHE 21 - HA2 GLY 114 16.72 +/- 4.80 31.233% * 16.9362% (0.02 0.02 0.02) = 21.836% kept HE3 LYS+ 60 - HA2 GLY 114 22.89 +/- 6.18 16.402% * 16.9362% (0.02 0.02 0.02) = 11.467% kept Distance limit 5.50 A violated in 20 structures by 7.76 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 13.18 +/- 4.08 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 7.68 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): 16 chemical-shift based assignments, quality = 0.385, support = 2.04, residual support = 30.1: O HB2 ARG+ 84 - HD3 ARG+ 84 3.05 +/- 0.47 47.291% * 68.3777% (0.45 10.0 2.08 35.67) = 74.337% kept O HB3 ARG+ 53 - HD2 ARG+ 53 3.51 +/- 0.51 35.835% * 31.1379% (0.21 10.0 1.94 14.13) = 25.652% kept HB2 HIS+ 7 - HD2 ARG+ 53 19.74 +/- 7.75 2.689% * 0.0491% (0.32 1.0 0.02 0.02) = 0.003% HB3 PRO 116 - HD3 ARG+ 84 12.20 +/- 4.95 7.270% * 0.0171% (0.11 1.0 0.02 0.02) = 0.003% HB2 HIS+ 7 - HD3 ARG+ 84 26.18 +/- 7.29 1.326% * 0.0678% (0.44 1.0 0.02 0.02) = 0.002% HB VAL 94 - HD3 ARG+ 84 13.72 +/- 1.87 0.560% * 0.0670% (0.44 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HD3 ARG+ 84 17.06 +/- 4.94 0.483% * 0.0442% (0.29 1.0 0.02 0.02) = 0.000% HB3 GLU- 50 - HD2 ARG+ 53 9.46 +/- 1.34 1.868% * 0.0110% (0.07 1.0 0.02 0.42) = 0.000% HB3 GLU- 18 - HD2 ARG+ 53 18.81 +/- 3.97 0.557% * 0.0320% (0.21 1.0 0.02 0.02) = 0.000% HB VAL 94 - HD2 ARG+ 53 20.34 +/- 3.79 0.365% * 0.0485% (0.32 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 ARG+ 53 22.19 +/- 6.16 0.297% * 0.0495% (0.32 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD3 ARG+ 84 23.59 +/- 6.20 0.179% * 0.0442% (0.29 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HD3 ARG+ 84 18.42 +/- 3.96 0.463% * 0.0152% (0.10 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 ARG+ 53 16.33 +/- 1.87 0.352% * 0.0110% (0.07 1.0 0.02 0.02) = 0.000% HB3 GLU- 50 - HD3 ARG+ 84 22.07 +/- 5.15 0.232% * 0.0152% (0.10 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HD2 ARG+ 53 21.33 +/- 5.35 0.232% * 0.0124% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.39 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 = 0.421, support = 0.479, residual support = 1.16: QG2 VAL 73 - HD3 ARG+ 84 10.04 +/- 3.08 8.099% * 33.2413% (0.49 0.50 0.13) = 45.129% kept HG LEU 74 - HD3 ARG+ 84 12.09 +/- 2.54 4.812% * 34.1011% (0.35 0.73 3.99) = 27.504% kept QG1 VAL 105 - HD3 ARG+ 84 10.80 +/- 3.09 6.731% * 16.7230% (0.47 0.26 0.02) = 18.868% kept QG2 VAL 87 - HD3 ARG+ 84 9.84 +/- 1.86 5.490% * 1.9916% (0.17 0.09 0.02) = 1.833% kept QG2 VAL 105 - HD3 ARG+ 84 10.28 +/- 2.21 5.758% * 1.1559% (0.11 0.08 0.02) = 1.116% kept QG2 VAL 99 - HD3 ARG+ 84 15.16 +/- 3.51 3.205% * 1.3627% (0.50 0.02 0.02) = 0.732% kept QD1 LEU 17 - HD3 ARG+ 84 14.12 +/- 4.51 2.555% * 1.3239% (0.49 0.02 0.02) = 0.567% kept QG2 VAL 99 - HD2 ARG+ 53 13.77 +/- 4.13 4.966% * 0.6332% (0.23 0.02 0.02) = 0.527% kept QG2 ILE 29 - HD2 ARG+ 53 9.02 +/- 2.17 8.373% * 0.3075% (0.11 0.02 0.02) = 0.432% kept HG12 ILE 29 - HD3 ARG+ 84 20.38 +/- 5.41 2.829% * 0.8358% (0.31 0.02 0.02) = 0.396% kept QG2 ILE 29 - HD3 ARG+ 84 17.11 +/- 4.37 3.073% * 0.6618% (0.24 0.02 0.02) = 0.341% kept HG12 ILE 29 - HD2 ARG+ 53 11.17 +/- 2.42 4.160% * 0.3883% (0.14 0.02 0.02) = 0.271% kept QG2 VAL 62 - HD2 ARG+ 53 12.89 +/- 3.09 4.066% * 0.3609% (0.13 0.02 0.02) = 0.246% kept QD1 LEU 17 - HD2 ARG+ 53 15.79 +/- 3.94 2.334% * 0.6152% (0.23 0.02 0.02) = 0.241% kept HG12 ILE 68 - HD3 ARG+ 84 17.88 +/- 4.16 1.953% * 0.6618% (0.24 0.02 0.02) = 0.217% kept HG LEU 74 - HD2 ARG+ 53 16.92 +/- 3.16 2.841% * 0.4368% (0.16 0.02 0.02) = 0.208% kept QG2 VAL 87 - HD2 ARG+ 53 17.02 +/- 5.55 5.048% * 0.2117% (0.08 0.02 0.02) = 0.179% kept QG1 VAL 47 - HD2 ARG+ 53 10.91 +/- 2.85 5.995% * 0.1527% (0.06 0.02 0.02) = 0.153% kept QG1 VAL 105 - HD2 ARG+ 53 17.83 +/- 4.30 1.470% * 0.5950% (0.22 0.02 0.02) = 0.147% kept QG2 VAL 73 - HD2 ARG+ 53 18.37 +/- 2.73 1.405% * 0.6152% (0.23 0.02 0.02) = 0.145% kept HG13 ILE 68 - HD3 ARG+ 84 17.98 +/- 3.86 1.330% * 0.5035% (0.18 0.02 0.02) = 0.112% kept HG3 LYS+ 63 - HD2 ARG+ 53 17.55 +/- 4.02 2.813% * 0.2340% (0.09 0.02 0.02) = 0.110% kept HG12 ILE 68 - HD2 ARG+ 53 15.92 +/- 3.14 1.788% * 0.3075% (0.11 0.02 0.02) = 0.092% QG2 VAL 62 - HD3 ARG+ 84 19.86 +/- 3.05 0.704% * 0.7767% (0.29 0.02 0.02) = 0.092% QD1 LEU 67 - HD3 ARG+ 84 17.84 +/- 3.53 1.289% * 0.4104% (0.15 0.02 0.02) = 0.089% QD1 LEU 67 - HD2 ARG+ 53 14.36 +/- 2.66 2.147% * 0.1907% (0.07 0.02 0.02) = 0.069% QG1 VAL 47 - HD3 ARG+ 84 17.65 +/- 3.85 1.115% * 0.3287% (0.12 0.02 0.02) = 0.061% HG13 ILE 68 - HD2 ARG+ 53 16.29 +/- 2.81 1.392% * 0.2340% (0.09 0.02 0.02) = 0.055% QG2 VAL 105 - HD2 ARG+ 53 16.47 +/- 4.13 1.960% * 0.1357% (0.05 0.02 0.02) = 0.045% HG3 LYS+ 63 - HD3 ARG+ 84 26.70 +/- 4.25 0.298% * 0.5035% (0.18 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 3 structures by 0.49 A, kept. Too many assignments. Peak unassigned. 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): 15 chemical-shift based assignments, quality = 0.637, support = 1.46, residual support = 14.1: O HB3 ARG+ 53 - HD3 ARG+ 53 2.82 +/- 0.58 68.867% * 98.5026% (0.64 10.0 1.46 14.13) = 99.958% kept HB3 HIS+ 7 - HD3 ARG+ 53 20.21 +/- 8.36 9.502% * 0.1348% (0.64 1.0 0.02 0.02) = 0.019% HB2 HIS+ 7 - HD3 ARG+ 53 19.72 +/- 8.04 11.550% * 0.0375% (0.18 1.0 0.02 0.02) = 0.006% HB3 LYS+ 113 - HD3 ARG+ 53 23.85 +/- 8.04 2.101% * 0.1287% (0.61 1.0 0.02 0.02) = 0.004% HB3 LYS+ 117 - HD3 ARG+ 53 22.91 +/- 6.87 1.556% * 0.1156% (0.55 1.0 0.02 0.02) = 0.003% HB3 LYS+ 63 - HD3 ARG+ 53 16.89 +/- 4.07 0.857% * 0.1554% (0.73 1.0 0.02 0.02) = 0.002% HB2 LYS+ 117 - HD3 ARG+ 53 22.75 +/- 6.93 0.977% * 0.1287% (0.61 1.0 0.02 0.02) = 0.002% HB3 LYS+ 44 - HD3 ARG+ 53 17.10 +/- 3.08 0.948% * 0.0953% (0.45 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HD3 ARG+ 53 19.22 +/- 3.81 0.590% * 0.1348% (0.64 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HD3 ARG+ 53 22.04 +/- 5.30 0.470% * 0.1680% (0.79 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HD3 ARG+ 53 26.00 +/- 7.59 0.625% * 0.1222% (0.58 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HD3 ARG+ 53 16.66 +/- 2.16 0.439% * 0.1669% (0.79 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HD3 ARG+ 53 25.14 +/- 7.19 0.757% * 0.0295% (0.14 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD3 ARG+ 53 22.61 +/- 6.24 0.319% * 0.0468% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 94 - HD3 ARG+ 53 20.75 +/- 3.87 0.442% * 0.0333% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.75, 2.64, 43.40 ppm): 8 chemical-shift based assignments, quality = 0.202, support = 0.687, residual support = 0.749: QD1 LEU 9 - HA1 GLY 58 14.64 +/- 4.00 10.062% * 31.4921% (0.23 1.01 1.11) = 26.632% kept HG3 LYS+ 66 - HA1 GLY 58 10.94 +/- 2.73 15.568% * 14.2013% (0.28 0.38 0.12) = 18.582% kept HG12 ILE 100 - HA1 GLY 58 11.83 +/- 4.17 15.672% * 13.9841% (0.13 0.79 1.30) = 18.419% kept HG3 LYS+ 44 - HA1 GLY 58 12.54 +/- 2.90 13.749% * 14.6987% (0.23 0.47 0.12) = 16.985% kept QD2 LEU 9 - HA1 GLY 58 15.44 +/- 4.24 6.948% * 16.9702% (0.17 0.75 1.11) = 9.909% kept HG LEU 74 - HA1 GLY 58 12.69 +/- 3.72 11.186% * 6.3234% (0.06 0.75 0.99) = 5.945% kept QD1 ILE 68 - HA1 GLY 58 9.62 +/- 2.62 19.370% * 2.0648% (0.17 0.09 0.02) = 3.361% kept QG2 VAL 40 - HA1 GLY 58 13.99 +/- 2.73 7.445% * 0.2655% (0.10 0.02 0.02) = 0.166% kept Distance limit 5.50 A violated in 8 structures by 1.72 A, kept. Peak 1444 (0.74, 2.46, 43.39 ppm): 8 chemical-shift based assignments, quality = 0.193, support = 0.694, residual support = 0.748: QD1 LEU 9 - HA1 GLY 58 14.64 +/- 4.00 10.062% * 35.5962% (0.24 1.01 1.11) = 31.344% kept HG3 LYS+ 66 - HA1 GLY 58 10.94 +/- 2.73 15.568% * 14.9501% (0.26 0.38 0.12) = 20.368% kept HG3 LYS+ 44 - HA1 GLY 58 12.54 +/- 2.90 13.749% * 10.8438% (0.15 0.47 0.12) = 13.048% kept QD2 LEU 9 - HA1 GLY 58 15.44 +/- 4.24 6.948% * 20.9648% (0.19 0.75 1.11) = 12.747% kept HG12 ILE 100 - HA1 GLY 58 11.83 +/- 4.17 15.672% * 8.9489% (0.08 0.79 1.30) = 12.273% kept HG LEU 74 - HA1 GLY 58 12.69 +/- 3.72 11.186% * 5.7805% (0.05 0.75 0.99) = 5.659% kept QD1 ILE 68 - HA1 GLY 58 9.62 +/- 2.62 19.370% * 2.5508% (0.19 0.09 0.02) = 4.324% kept QG2 VAL 40 - HA1 GLY 58 13.99 +/- 2.73 7.445% * 0.3649% (0.12 0.02 0.02) = 0.238% kept Distance limit 5.50 A violated in 8 structures by 1.72 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 = 3.11, residual support = 10.1: O HN GLY 30 - HA1 GLY 30 2.72 +/- 0.23 99.616% * 99.8927% (0.44 10.0 3.11 10.06) = 100.000% kept HN THR 79 - HA1 GLY 30 18.92 +/- 3.30 0.384% * 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): 22 chemical-shift based assignments, quality = 0.218, support = 2.7, residual support = 15.5: O HN GLY 58 - HA1 GLY 58 2.49 +/- 0.24 45.873% * 56.2907% (0.22 10.0 3.42 15.54) = 64.243% kept O HN GLY 58 - HA2 GLY 58 2.72 +/- 0.24 36.065% * 39.6507% (0.22 10.0 1.42 15.54) = 35.578% kept HN SER 49 - HA1 GLY 58 7.96 +/- 2.28 4.738% * 0.8920% (0.15 1.0 0.45 0.02) = 0.105% kept HN LEU 67 - HA1 GLY 58 10.97 +/- 2.23 1.241% * 1.7453% (0.27 1.0 0.50 0.02) = 0.054% HN LEU 67 - HA2 GLY 58 11.32 +/- 2.75 3.831% * 0.0698% (0.27 1.0 0.02 0.02) = 0.007% HN SER 49 - HA2 GLY 58 8.44 +/- 2.31 2.911% * 0.0393% (0.15 1.0 0.02 0.02) = 0.003% HN HIS+ 7 - HA2 GLY 58 19.73 +/- 6.86 0.669% * 0.0791% (0.31 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA2 GLY 58 19.84 +/- 5.66 0.394% * 0.1141% (0.44 1.0 0.02 0.02) = 0.001% HN GLN 16 - HA1 GLY 58 15.61 +/- 4.90 0.450% * 0.0926% (0.36 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA1 GLY 58 19.28 +/- 5.51 0.329% * 0.1146% (0.45 1.0 0.02 0.02) = 0.001% HN THR 106 - HA1 GLY 58 18.46 +/- 4.50 0.297% * 0.1156% (0.45 1.0 0.02 0.02) = 0.001% HN HIS+ 7 - HA1 GLY 58 19.38 +/- 6.54 0.388% * 0.0794% (0.31 1.0 0.02 0.02) = 0.001% HN GLN 16 - HA2 GLY 58 16.39 +/- 4.67 0.313% * 0.0922% (0.36 1.0 0.02 0.02) = 0.001% HN MET 118 - HA1 GLY 58 20.01 +/- 5.46 0.433% * 0.0655% (0.25 1.0 0.02 0.02) = 0.001% HN THR 106 - HA2 GLY 58 18.99 +/- 4.07 0.213% * 0.1151% (0.45 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA1 GLY 58 15.53 +/- 4.45 0.584% * 0.0357% (0.14 1.0 0.02 0.02) = 0.001% HN MET 118 - HA2 GLY 58 20.56 +/- 5.38 0.298% * 0.0652% (0.25 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA2 GLY 58 16.12 +/- 4.13 0.444% * 0.0355% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA1 GLY 58 19.31 +/- 5.00 0.168% * 0.0840% (0.33 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA2 GLY 58 19.91 +/- 4.94 0.159% * 0.0836% (0.33 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 22.10 +/- 4.89 0.106% * 0.0701% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA2 GLY 58 22.61 +/- 4.87 0.094% * 0.0698% (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): 11 chemical-shift based assignments, quality = 0.101, support = 3.41, residual support = 15.5: O HN GLY 58 - HA1 GLY 58 2.49 +/- 0.24 81.906% * 94.6405% (0.10 10.0 3.42 15.54) = 99.684% kept HN SER 49 - HA1 GLY 58 7.96 +/- 2.28 8.453% * 1.5541% (0.07 1.0 0.45 0.02) = 0.169% kept HN LEU 67 - HA1 GLY 58 10.97 +/- 2.23 3.769% * 2.8571% (0.12 1.0 0.50 0.02) = 0.138% kept HN THR 106 - HA1 GLY 58 18.46 +/- 4.50 0.798% * 0.1657% (0.18 1.0 0.02 0.02) = 0.002% HN ASP- 115 - HA1 GLY 58 19.28 +/- 5.51 0.708% * 0.1613% (0.17 1.0 0.02 0.02) = 0.001% HN MET 118 - HA1 GLY 58 20.01 +/- 5.46 1.009% * 0.1081% (0.12 1.0 0.02 0.02) = 0.001% HN GLN 16 - HA1 GLY 58 15.61 +/- 4.90 0.806% * 0.1214% (0.13 1.0 0.02 0.02) = 0.001% HN HIS+ 7 - HA1 GLY 58 19.38 +/- 6.54 0.670% * 0.1014% (0.11 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA1 GLY 58 15.53 +/- 4.45 1.306% * 0.0417% (0.04 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA1 GLY 58 19.31 +/- 5.00 0.321% * 0.1339% (0.14 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA1 GLY 58 22.10 +/- 4.89 0.253% * 0.1148% (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 = 0.546, support = 3.73, residual support = 49.4: O QD PHE 34 - HB2 PHE 34 2.46 +/- 0.17 59.884% * 75.7191% (0.54 10.0 3.81 49.84) = 95.481% kept QE PHE 34 - HB2 PHE 34 4.47 +/- 0.04 10.322% * 12.7769% (0.74 1.0 2.45 49.84) = 2.777% kept HZ PHE 34 - HB2 PHE 34 5.84 +/- 0.00 4.688% * 9.0531% (0.74 1.0 1.74 49.84) = 0.894% kept HZ2 TRP 51 - HA1 GLY 58 7.39 +/- 3.28 19.596% * 2.0420% (0.31 1.0 0.93 4.06) = 0.843% kept HZ2 TRP 51 - HB2 PHE 34 16.89 +/- 3.52 0.475% * 0.1043% (0.74 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB2 PHE 34 12.98 +/- 2.25 0.691% * 0.0675% (0.48 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HA1 GLY 58 13.22 +/- 3.20 0.978% * 0.0437% (0.31 1.0 0.02 0.02) = 0.001% HN VAL 47 - HA1 GLY 58 10.73 +/- 1.94 1.479% * 0.0283% (0.20 1.0 0.02 0.02) = 0.001% QE PHE 34 - HA1 GLY 58 12.28 +/- 2.73 0.948% * 0.0437% (0.31 1.0 0.02 0.02) = 0.001% QD PHE 34 - HA1 GLY 58 13.76 +/- 2.69 0.558% * 0.0317% (0.23 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB2 PHE 34 20.81 +/- 3.22 0.131% * 0.0632% (0.45 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 19.59 +/- 4.48 0.249% * 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 = 2.14, residual support = 2.45: HA ILE 68 - HA1 GLY 30 7.05 +/- 1.97 76.411% * 99.7050% (0.29 2.14 2.46) = 99.909% kept HA PHE 34 - HA1 GLY 30 11.36 +/- 1.45 23.589% * 0.2950% (0.09 0.02 0.02) = 0.091% Distance limit 5.50 A violated in 13 structures by 1.87 A, kept. Peak 1456 (4.73, 3.48, 42.75 ppm): 7 chemical-shift based assignments, quality = 0.272, support = 1.98, residual support = 9.55: O HA2 GLY 30 - HA1 GLY 30 1.75 +/- 0.00 91.145% * 34.4808% (0.25 10.0 1.80 10.06) = 89.826% kept O HA PRO 31 - HA1 GLY 30 4.50 +/- 0.15 5.451% * 65.2824% (0.43 10.0 3.60 5.10) = 10.170% kept HA VAL 40 - HA1 GLY 30 10.72 +/- 3.10 1.927% * 0.0383% (0.25 1.0 0.02 0.02) = 0.002% HA ASN 89 - HA1 GLY 30 10.72 +/- 2.69 0.801% * 0.0262% (0.17 1.0 0.02 0.02) = 0.001% HA HIS+ 7 - HA1 GLY 30 16.75 +/- 4.72 0.213% * 0.0824% (0.55 1.0 0.02 0.02) = 0.001% HA HIS+ 5 - HA1 GLY 30 18.07 +/- 5.59 0.242% * 0.0449% (0.30 1.0 0.02 0.02) = 0.000% HA MET 118 - HA1 GLY 30 17.26 +/- 4.77 0.222% * 0.0449% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.36 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 = 0.121, support = 0.801, residual support = 0.499: HB3 PRO 59 - HA1 GLY 58 5.74 +/- 0.38 39.437% * 26.4401% (0.11 0.93 0.47) = 59.449% kept HB2 PRO 59 - HA1 GLY 58 6.16 +/- 0.44 32.035% * 9.2716% (0.07 0.49 0.47) = 16.933% kept HB2 PRO 104 - HA1 GLY 58 16.17 +/- 3.71 4.993% * 45.5825% (0.20 0.91 1.01) = 12.975% kept HB2 LYS+ 66 - HA1 GLY 58 10.21 +/- 2.33 10.629% * 16.6695% (0.14 0.46 0.12) = 10.101% kept HB3 LYS+ 72 - HA1 GLY 58 15.86 +/- 3.72 7.286% * 0.9946% (0.20 0.02 0.02) = 0.413% kept HG3 PRO 112 - HA1 GLY 58 21.01 +/- 5.71 2.794% * 0.5681% (0.11 0.02 0.02) = 0.090% HB3 ARG+ 84 - HA1 GLY 58 20.76 +/- 4.49 1.514% * 0.2502% (0.05 0.02 0.02) = 0.022% HG3 LYS+ 120 - HA1 GLY 58 23.45 +/- 6.33 1.313% * 0.2234% (0.04 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 1470 (1.80, 2.79, 42.90 ppm): 30 chemical-shift based assignments, quality = 0.416, support = 0.443, residual support = 0.128: HB3 LYS+ 44 - HA2 GLY 58 13.13 +/- 3.41 5.827% * 16.5359% (0.48 0.47 0.12) = 18.155% kept HB3 LYS+ 63 - HA1 GLY 58 11.54 +/- 2.12 6.543% * 14.5419% (0.52 0.38 0.02) = 17.929% kept HB3 GLU- 18 - HA1 GLY 58 15.68 +/- 4.86 5.401% * 15.5560% (0.19 1.10 0.44) = 15.833% kept HB3 LYS+ 44 - HA1 GLY 58 12.65 +/- 3.11 5.904% * 12.6203% (0.55 0.32 0.12) = 14.041% kept HB3 LYS+ 63 - HA2 GLY 58 11.39 +/- 2.19 7.396% * 9.6104% (0.46 0.29 0.02) = 13.394% kept HB3 ARG+ 53 - HA2 GLY 58 9.45 +/- 2.73 10.948% * 2.9584% (0.17 0.24 0.02) = 6.103% kept HG2 PRO 31 - HA1 GLY 58 11.28 +/- 3.55 7.667% * 4.1031% (0.46 0.12 0.02) = 5.928% kept HB3 GLU- 18 - HA2 GLY 58 16.33 +/- 4.72 3.079% * 3.6124% (0.17 0.29 0.44) = 2.096% kept HB VAL 73 - HA1 GLY 58 17.94 +/- 4.14 2.120% * 2.5114% (0.11 0.31 0.02) = 1.003% kept HB3 LYS+ 117 - HA1 GLY 58 20.46 +/- 5.10 1.233% * 3.4476% (0.57 0.08 0.02) = 0.801% kept HB2 LYS+ 117 - HA1 GLY 58 20.27 +/- 5.34 1.155% * 3.4476% (0.57 0.08 0.02) = 0.750% kept HG2 PRO 31 - HA2 GLY 58 11.86 +/- 3.64 6.296% * 0.5830% (0.40 0.02 0.02) = 0.692% kept HB3 ARG+ 53 - HA1 GLY 58 9.18 +/- 2.41 11.440% * 0.2831% (0.19 0.02 0.02) = 0.610% kept HB3 HIS+ 7 - HA1 GLY 58 19.71 +/- 6.20 2.130% * 0.8227% (0.56 0.02 0.02) = 0.330% kept HB3 HIS+ 7 - HA2 GLY 58 20.16 +/- 6.31 2.021% * 0.7216% (0.49 0.02 0.02) = 0.275% kept HD3 LYS+ 117 - HA1 GLY 58 20.94 +/- 5.93 1.439% * 0.9607% (0.16 0.08 0.02) = 0.261% kept HB3 LYS+ 117 - HA2 GLY 58 20.99 +/- 5.09 1.282% * 0.7265% (0.50 0.02 0.02) = 0.175% kept HB2 GLU- 109 - HA1 GLY 58 21.49 +/- 5.78 1.893% * 0.4700% (0.32 0.02 0.02) = 0.168% kept HB3 LYS+ 108 - HA1 GLY 58 22.77 +/- 5.60 1.029% * 0.8301% (0.57 0.02 0.02) = 0.161% kept HB3 PRO 116 - HA1 GLY 58 18.89 +/- 4.72 1.299% * 0.6344% (0.43 0.02 0.02) = 0.155% kept HB2 GLU- 109 - HA2 GLY 58 21.95 +/- 5.61 1.940% * 0.4122% (0.28 0.02 0.02) = 0.151% kept HB2 LYS+ 117 - HA2 GLY 58 20.80 +/- 5.35 1.096% * 0.7265% (0.50 0.02 0.02) = 0.150% kept HD3 LYS+ 72 - HA1 GLY 58 16.97 +/- 3.58 2.081% * 0.3721% (0.25 0.02 0.02) = 0.146% kept HB3 LYS+ 113 - HA1 GLY 58 21.10 +/- 5.45 0.843% * 0.8282% (0.57 0.02 0.02) = 0.132% kept HB3 LYS+ 108 - HA2 GLY 58 23.11 +/- 5.41 0.855% * 0.7281% (0.50 0.02 0.02) = 0.117% kept HB3 PRO 116 - HA2 GLY 58 19.50 +/- 4.52 1.097% * 0.5564% (0.38 0.02 0.02) = 0.115% kept HD3 LYS+ 72 - HA2 GLY 58 17.67 +/- 3.48 1.847% * 0.3264% (0.22 0.02 0.02) = 0.114% kept HB3 LYS+ 113 - HA2 GLY 58 21.63 +/- 5.67 0.786% * 0.7265% (0.50 0.02 0.02) = 0.108% kept HD3 LYS+ 117 - HA2 GLY 58 21.42 +/- 5.96 1.641% * 0.2024% (0.14 0.02 0.02) = 0.063% HB VAL 73 - HA2 GLY 58 18.68 +/- 4.02 1.715% * 0.1441% (0.10 0.02 0.02) = 0.047% Distance limit 5.50 A violated in 6 structures by 1.04 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 1472 (8.30, 1.56, 42.51 ppm): 16 chemical-shift based assignments, quality = 0.535, support = 2.02, residual support = 8.57: O HN LEU 9 - HB3 LEU 9 3.48 +/- 0.39 37.307% * 65.2100% (0.47 10.0 1.77 6.47) = 81.279% kept HN ALA 91 - HB3 LEU 90 4.42 +/- 0.23 18.732% * 24.8048% (0.93 1.0 3.38 16.58) = 15.524% kept HN ASN 89 - HB3 LEU 90 5.58 +/- 1.07 13.102% * 4.5080% (0.32 1.0 1.80 34.84) = 1.973% kept HN HIS+ 8 - HB3 LEU 9 6.28 +/- 0.86 7.534% * 4.7079% (0.33 1.0 1.80 4.30) = 1.185% kept HN GLY 114 - HB3 LEU 90 12.42 +/- 5.44 13.663% * 0.0327% (0.21 1.0 0.02 0.02) = 0.015% HN HIS+ 8 - HB3 LEU 90 21.20 +/- 6.89 2.031% * 0.1007% (0.64 1.0 0.02 0.02) = 0.007% HN VAL 99 - HB3 LEU 9 16.21 +/- 5.25 2.077% * 0.0494% (0.31 1.0 0.02 0.02) = 0.003% HN LEU 9 - HB3 LEU 90 20.64 +/- 6.07 0.687% * 0.1415% (0.90 1.0 0.02 0.02) = 0.003% HN ASP- 28 - HB3 LEU 90 15.79 +/- 3.07 0.689% * 0.1065% (0.68 1.0 0.02 0.02) = 0.002% HN ASP- 28 - HB3 LEU 9 16.03 +/- 4.41 1.202% * 0.0554% (0.35 1.0 0.02 0.02) = 0.002% HN VAL 99 - HB3 LEU 90 17.13 +/- 2.92 0.583% * 0.0949% (0.60 1.0 0.02 0.02) = 0.002% HN ALA 91 - HB3 LEU 9 20.63 +/- 6.48 0.551% * 0.0763% (0.48 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 LEU 90 15.25 +/- 3.20 0.661% * 0.0453% (0.29 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 LEU 9 21.19 +/- 5.76 0.530% * 0.0236% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB3 LEU 9 20.19 +/- 5.20 0.422% * 0.0260% (0.17 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB3 LEU 9 23.45 +/- 6.71 0.229% * 0.0170% (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 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): 28 chemical-shift based assignments, quality = 0.871, support = 3.02, residual support = 13.5: O HA LEU 90 - HB3 LEU 90 2.70 +/- 0.26 46.265% * 78.7692% (0.88 10.0 2.98 12.93) = 96.451% kept HA ASN 89 - HB3 LEU 90 5.79 +/- 0.68 6.249% * 16.4648% (0.76 1.0 4.81 34.84) = 2.723% kept HA ALA 91 - HB3 LEU 90 5.26 +/- 0.62 7.330% * 4.0439% (0.46 1.0 1.95 16.58) = 0.785% kept HA THR 106 - HB3 LEU 90 10.57 +/- 3.13 3.918% * 0.0747% (0.83 1.0 0.02 0.02) = 0.008% HA SER 85 - HB3 LEU 90 7.78 +/- 2.86 6.729% * 0.0384% (0.43 1.0 0.02 0.02) = 0.007% HA PRO 104 - HB3 LEU 90 7.37 +/- 1.83 3.962% * 0.0603% (0.67 1.0 0.02 0.02) = 0.006% HA ARG+ 84 - HB3 LEU 90 10.88 +/- 3.63 7.949% * 0.0296% (0.33 1.0 0.02 0.02) = 0.006% HA VAL 73 - HB3 LEU 90 11.26 +/- 2.89 3.751% * 0.0593% (0.66 1.0 0.02 0.13) = 0.006% HA VAL 73 - HB3 LEU 9 18.45 +/- 6.60 3.088% * 0.0271% (0.30 1.0 0.02 0.02) = 0.002% HA PRO 112 - HB3 LEU 90 13.53 +/- 5.03 2.248% * 0.0176% (0.20 1.0 0.02 0.02) = 0.001% HA VAL 65 - HB3 LEU 9 19.62 +/- 6.77 1.648% * 0.0148% (0.17 1.0 0.02 0.02) = 0.001% HA PRO 52 - HB3 LEU 90 21.44 +/- 5.60 0.499% * 0.0384% (0.43 1.0 0.02 0.02) = 0.001% HA THR 106 - HB3 LEU 9 23.20 +/- 6.57 0.472% * 0.0341% (0.38 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LEU 90 19.06 +/- 5.04 0.389% * 0.0384% (0.43 1.0 0.02 0.02) = 0.000% HA ILE 29 - HB3 LEU 90 14.86 +/- 2.86 0.413% * 0.0354% (0.39 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 LEU 9 20.63 +/- 6.69 0.388% * 0.0359% (0.40 1.0 0.02 0.02) = 0.000% HA ALA 91 - HB3 LEU 9 21.48 +/- 7.03 0.566% * 0.0189% (0.21 1.0 0.02 0.02) = 0.000% HA ILE 29 - HB3 LEU 9 14.75 +/- 3.63 0.612% * 0.0161% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 104 - HB3 LEU 9 19.94 +/- 5.99 0.340% * 0.0275% (0.31 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LEU 9 18.73 +/- 5.25 0.491% * 0.0175% (0.20 1.0 0.02 0.29) = 0.000% HA ASN 89 - HB3 LEU 9 19.29 +/- 5.31 0.259% * 0.0312% (0.35 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 LEU 90 19.58 +/- 3.66 0.232% * 0.0325% (0.36 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LEU 90 14.14 +/- 3.29 0.595% * 0.0122% (0.14 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 LEU 9 20.36 +/- 5.20 0.254% * 0.0175% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LEU 9 19.98 +/- 5.63 0.719% * 0.0056% (0.06 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LEU 9 23.70 +/- 5.62 0.291% * 0.0135% (0.15 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 LEU 9 22.40 +/- 5.17 0.187% * 0.0175% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 112 - HB3 LEU 9 24.86 +/- 6.42 0.158% * 0.0080% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.28 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): 12 chemical-shift based assignments, quality = 0.188, support = 1.15, residual support = 1.68: HB2 HIS+ 98 - HB ILE 19 9.62 +/- 3.90 18.378% * 34.0715% (0.22 1.38 1.58) = 51.495% kept HB2 HIS+ 98 - HB3 LEU 9 15.24 +/- 6.05 13.304% * 12.8149% (0.17 0.66 1.07) = 14.021% kept HA1 GLY 58 - HB ILE 19 13.63 +/- 3.74 7.339% * 18.8768% (0.15 1.09 0.43) = 11.393% kept HG3 MET 97 - HB ILE 19 8.79 +/- 2.80 21.347% * 5.0827% (0.03 1.33 6.51) = 8.923% kept HA1 GLY 58 - HB3 LEU 9 18.05 +/- 4.95 6.623% * 15.0289% (0.12 1.11 1.11) = 8.185% kept HA1 GLY 58 - HB3 LEU 90 17.76 +/- 5.26 5.344% * 11.7867% (0.41 0.25 0.02) = 5.180% kept HB2 HIS+ 98 - HB3 LEU 90 17.70 +/- 3.16 3.862% * 1.3577% (0.59 0.02 0.02) = 0.431% kept HG3 MET 97 - HB3 LEU 9 16.71 +/- 5.87 5.885% * 0.3264% (0.03 0.11 0.02) = 0.158% kept HG3 MET 97 - HB3 LEU 90 16.55 +/- 3.14 5.087% * 0.2100% (0.09 0.02 0.02) = 0.088% HE3 LYS+ 60 - HB ILE 19 16.25 +/- 4.15 7.847% * 0.0982% (0.04 0.02 0.02) = 0.063% HE3 LYS+ 60 - HB3 LEU 90 20.39 +/- 4.84 1.963% * 0.2693% (0.12 0.02 0.02) = 0.043% HE3 LYS+ 60 - HB3 LEU 9 20.34 +/- 6.37 3.019% * 0.0768% (0.03 0.02 0.02) = 0.019% Distance limit 4.59 A violated in 11 structures by 2.14 A, kept. Not enough quality. Peak unassigned. 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): 56 chemical-shift based assignments, quality = 0.767, support = 1.17, residual support = 38.6: O HD3 LYS+ 72 - HE3 LYS+ 72 2.77 +/- 0.27 24.362% * 44.8221% (0.72 10.0 1.31 42.93) = 50.152% kept O HD3 LYS+ 117 - HE3 LYS+ 117 2.73 +/- 0.27 25.113% * 40.3628% (0.84 10.0 1.00 34.80) = 46.553% kept HB VAL 73 - HE3 LYS+ 72 8.09 +/- 1.77 3.556% * 5.4842% (0.77 1.0 1.49 16.99) = 0.896% kept HB3 LYS+ 108 - HE3 LYS+ 108 4.45 +/- 0.65 8.538% * 2.0535% (0.24 1.0 1.80 30.68) = 0.805% kept HB3 LYS+ 117 - HE3 LYS+ 117 4.22 +/- 0.69 10.580% * 1.4562% (0.24 1.0 1.29 34.80) = 0.708% kept HB2 LYS+ 117 - HE3 LYS+ 117 4.36 +/- 0.75 8.971% * 1.2268% (0.19 1.0 1.36 34.80) = 0.505% kept HB2 GLU- 109 - HE3 LYS+ 108 7.33 +/- 1.77 3.177% * 2.4104% (0.80 1.0 0.63 7.67) = 0.352% kept HB2 LYS+ 66 - HE3 LYS+ 72 13.39 +/- 5.20 2.711% * 0.0306% (0.32 1.0 0.02 0.02) = 0.004% HB VAL 73 - HE3 LYS+ 108 14.71 +/- 5.44 0.870% * 0.0904% (0.95 1.0 0.02 0.02) = 0.004% HB3 LYS+ 44 - HE3 LYS+ 72 14.46 +/- 4.90 2.717% * 0.0279% (0.29 1.0 0.02 0.02) = 0.003% HD3 LYS+ 72 - HE3 LYS+ 81 17.79 +/- 5.21 0.456% * 0.0817% (0.85 1.0 0.02 0.02) = 0.002% HD3 LYS+ 72 - HE3 LYS+ 108 16.63 +/- 4.90 0.387% * 0.0842% (0.88 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HE3 LYS+ 81 18.97 +/- 6.67 0.400% * 0.0740% (0.77 1.0 0.02 0.02) = 0.001% HB VAL 73 - HE3 LYS+ 81 14.74 +/- 3.58 0.317% * 0.0878% (0.92 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HE3 LYS+ 117 14.53 +/- 4.14 0.439% * 0.0458% (0.48 1.0 0.02 0.02) = 0.001% HD3 LYS+ 117 - HE3 LYS+ 72 18.55 +/- 4.52 0.245% * 0.0742% (0.78 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HE3 LYS+ 108 13.01 +/- 2.16 0.314% * 0.0517% (0.54 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HE3 LYS+ 72 16.55 +/- 4.71 0.234% * 0.0621% (0.65 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HE3 LYS+ 72 17.77 +/- 5.21 0.277% * 0.0421% (0.44 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HE3 LYS+ 117 19.54 +/- 4.35 0.148% * 0.0747% (0.78 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HE3 LYS+ 72 18.74 +/- 5.00 0.192% * 0.0568% (0.59 1.0 0.02 0.02) = 0.001% HD3 LYS+ 117 - HE3 LYS+ 81 20.83 +/- 5.54 0.108% * 0.0884% (0.92 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 72 19.03 +/- 5.23 0.226% * 0.0421% (0.44 1.0 0.02 0.02) = 0.000% HB VAL 73 - HE3 LYS+ 117 18.76 +/- 3.48 0.117% * 0.0802% (0.84 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 108 14.48 +/- 3.38 0.458% * 0.0203% (0.21 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 72 17.31 +/- 4.64 0.436% * 0.0207% (0.22 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 72 17.28 +/- 4.58 0.492% * 0.0165% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 81 18.51 +/- 6.60 0.358% * 0.0221% (0.23 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 117 19.72 +/- 4.47 0.113% * 0.0676% (0.71 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 117 24.13 +/- 6.35 0.116% * 0.0618% (0.65 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HE3 LYS+ 108 21.40 +/- 4.31 0.075% * 0.0911% (0.95 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 72 17.61 +/- 5.78 0.389% * 0.0165% (0.17 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HE3 LYS+ 81 19.98 +/- 4.37 0.119% * 0.0501% (0.52 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 72 17.11 +/- 5.66 0.316% * 0.0185% (0.19 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 117 24.10 +/- 6.56 0.128% * 0.0458% (0.48 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 117 13.45 +/- 2.70 0.309% * 0.0180% (0.19 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 108 24.79 +/- 5.52 0.065% * 0.0697% (0.73 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 81 20.42 +/- 5.80 0.220% * 0.0197% (0.21 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HE3 LYS+ 108 25.77 +/- 7.47 0.236% * 0.0181% (0.19 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 108 24.63 +/- 6.00 0.081% * 0.0517% (0.54 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 81 20.03 +/- 5.13 0.161% * 0.0246% (0.26 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HE3 LYS+ 81 29.64 +/- 7.63 0.215% * 0.0175% (0.18 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 81 27.20 +/- 6.66 0.052% * 0.0677% (0.71 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 108 22.58 +/- 4.15 0.092% * 0.0375% (0.39 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 117 22.12 +/- 6.26 0.108% * 0.0304% (0.32 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 117 22.12 +/- 5.24 0.097% * 0.0333% (0.35 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HE3 LYS+ 72 21.42 +/- 6.07 0.209% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 81 27.10 +/- 6.82 0.057% * 0.0501% (0.52 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 81 24.97 +/- 5.94 0.072% * 0.0364% (0.38 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 81 20.02 +/- 5.12 0.131% * 0.0197% (0.21 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 108 20.16 +/- 3.78 0.092% * 0.0254% (0.27 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 108 19.90 +/- 3.85 0.099% * 0.0203% (0.21 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HE3 LYS+ 117 26.81 +/- 7.11 0.097% * 0.0160% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 117 21.75 +/- 4.46 0.073% * 0.0202% (0.21 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 108 25.12 +/- 4.25 0.043% * 0.0342% (0.36 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 81 26.78 +/- 4.40 0.036% * 0.0332% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1500 (1.80, 2.92, 42.39 ppm): 15 chemical-shift based assignments, quality = 0.621, support = 0.02, residual support = 0.147: HB3 LYS+ 63 - HE3 LYS+ 60 9.83 +/- 2.30 21.061% * 7.7650% (0.65 0.02 0.52) = 25.642% kept HB3 LYS+ 44 - HE3 LYS+ 60 14.09 +/- 3.81 10.913% * 9.6973% (0.81 0.02 0.02) = 16.593% kept HG2 PRO 31 - HE3 LYS+ 60 13.05 +/- 3.24 11.614% * 6.2732% (0.52 0.02 0.02) = 11.424% kept HB2 GLU- 109 - HE3 LYS+ 60 23.23 +/- 6.40 7.600% * 7.0417% (0.59 0.02 0.02) = 8.391% kept HB3 ARG+ 53 - HE3 LYS+ 60 13.78 +/- 4.09 14.334% * 2.1589% (0.18 0.02 0.02) = 4.852% kept HB3 HIS+ 7 - HE3 LYS+ 60 22.04 +/- 6.19 3.447% * 8.9517% (0.75 0.02 0.02) = 4.839% kept HD3 LYS+ 72 - HE3 LYS+ 60 18.09 +/- 4.74 5.102% * 5.8817% (0.49 0.02 0.02) = 4.705% kept HB2 LYS+ 117 - HE3 LYS+ 60 22.93 +/- 5.93 3.110% * 9.1732% (0.77 0.02 0.02) = 4.473% kept HB3 LYS+ 117 - HE3 LYS+ 60 23.01 +/- 5.95 2.998% * 9.5052% (0.80 0.02 0.02) = 4.468% kept HD3 LYS+ 117 - HE3 LYS+ 60 23.45 +/- 6.60 5.292% * 3.9867% (0.33 0.02 0.02) = 3.308% kept HB3 LYS+ 108 - HE3 LYS+ 60 24.06 +/- 5.79 2.057% * 9.3585% (0.78 0.02 0.02) = 3.018% kept HB3 PRO 116 - HE3 LYS+ 60 21.49 +/- 5.62 3.095% * 5.8817% (0.49 0.02 0.02) = 2.854% kept HB3 LYS+ 113 - HE3 LYS+ 60 23.48 +/- 5.82 1.527% * 9.1732% (0.77 0.02 0.02) = 2.196% kept HB VAL 73 - HE3 LYS+ 60 19.63 +/- 5.14 4.427% * 2.9930% (0.25 0.02 0.02) = 2.078% kept HB3 GLU- 18 - HE3 LYS+ 60 18.52 +/- 4.69 3.423% * 2.1589% (0.18 0.02 0.02) = 1.159% kept Distance limit 5.50 A violated in 15 structures by 2.18 A, eliminated. Peak unassigned. Peak 1503 (1.58, 2.90, 42.39 ppm): 12 chemical-shift based assignments, quality = 0.321, support = 1.04, residual support = 22.6: O T HD3 LYS+ 60 - HE3 LYS+ 60 2.60 +/- 0.23 55.293% * 57.4064% (0.30 10.0 10.00 1.00 22.62) = 67.676% kept O HG3 LYS+ 60 - HE3 LYS+ 60 3.24 +/- 0.69 37.114% * 40.8215% (0.37 10.0 1.00 1.13 22.62) = 32.301% kept T HB ILE 19 - HE3 LYS+ 60 16.25 +/- 4.15 0.874% * 0.6873% (0.35 1.0 10.00 0.02 0.02) = 0.013% T HD3 LYS+ 32 - HE3 LYS+ 60 15.21 +/- 3.84 0.427% * 0.4243% (0.22 1.0 10.00 0.02 0.02) = 0.004% T HB3 LEU 9 - HE3 LYS+ 60 20.34 +/- 6.37 0.557% * 0.2107% (0.11 1.0 10.00 0.02 0.02) = 0.003% HG13 ILE 29 - HE3 LYS+ 60 11.46 +/- 3.80 3.952% * 0.0146% (0.08 1.0 1.00 0.02 0.10) = 0.001% HB3 LYS+ 32 - HE3 LYS+ 60 15.59 +/- 3.86 0.539% * 0.0874% (0.45 1.0 1.00 0.02 0.02) = 0.001% T HB3 LEU 90 - HE3 LYS+ 60 20.39 +/- 4.84 0.168% * 0.2107% (0.11 1.0 10.00 0.02 0.02) = 0.001% HG LEU 17 - HE3 LYS+ 60 19.12 +/- 4.84 0.274% * 0.0650% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HE3 LYS+ 60 19.34 +/- 5.10 0.406% * 0.0323% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE3 LYS+ 60 22.97 +/- 7.07 0.200% * 0.0211% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 60 23.19 +/- 7.13 0.197% * 0.0187% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.56, 1.55, 42.48 ppm): 2 diagonal assignments: HB3 LEU 90 - HB3 LEU 90 (0.90) kept HB3 LEU 9 - HB3 LEU 9 (0.39) kept Peak 1508 (1.49, 3.13, 42.43 ppm): 28 chemical-shift based assignments, quality = 0.449, support = 1.52, residual support = 36.0: O HD3 LYS+ 108 - HE3 LYS+ 108 2.70 +/- 0.28 36.545% * 44.5184% (0.59 10.0 1.00 1.00 30.68) = 53.372% kept O T HG3 LYS+ 72 - HE3 LYS+ 72 2.98 +/- 0.56 31.045% * 41.9132% (0.28 10.0 10.00 2.11 42.93) = 42.686% kept HB2 LYS+ 72 - HE3 LYS+ 72 4.37 +/- 0.68 11.569% * 7.7140% (0.36 1.0 1.00 2.84 42.93) = 2.928% kept QB ALA 70 - HE3 LYS+ 72 6.54 +/- 2.10 9.830% * 3.0351% (0.70 1.0 1.00 0.57 2.13) = 0.979% kept QB ALA 70 - HE3 LYS+ 117 16.90 +/- 5.30 1.714% * 0.1280% (0.84 1.0 1.00 0.02 0.02) = 0.007% T HG3 LYS+ 72 - HE3 LYS+ 108 16.73 +/- 5.16 0.345% * 0.5509% (0.36 1.0 10.00 0.02 0.02) = 0.006% T HG3 LYS+ 72 - HE3 LYS+ 81 17.99 +/- 4.79 0.310% * 0.5085% (0.34 1.0 10.00 0.02 0.02) = 0.005% T HG3 LYS+ 72 - HE3 LYS+ 117 19.25 +/- 4.58 0.212% * 0.5077% (0.34 1.0 10.00 0.02 0.02) = 0.004% HB3 LEU 67 - HE3 LYS+ 72 12.00 +/- 3.71 1.799% * 0.0459% (0.30 1.0 1.00 0.02 0.02) = 0.003% QB ALA 70 - HE3 LYS+ 108 15.13 +/- 3.91 0.492% * 0.1389% (0.92 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 72 - HE3 LYS+ 108 16.20 +/- 4.78 0.663% * 0.0715% (0.47 1.0 1.00 0.02 0.02) = 0.002% HG LEU 74 - HE3 LYS+ 72 10.04 +/- 2.38 1.768% * 0.0259% (0.17 1.0 1.00 0.02 2.18) = 0.002% HD3 LYS+ 108 - HE3 LYS+ 72 16.06 +/- 5.03 0.368% * 0.0677% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - HE3 LYS+ 81 17.41 +/- 4.39 0.334% * 0.0660% (0.44 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 108 - HE3 LYS+ 81 18.07 +/- 6.07 0.258% * 0.0822% (0.54 1.0 1.00 0.02 0.02) = 0.001% QB ALA 70 - HE3 LYS+ 81 18.20 +/- 3.79 0.165% * 0.1282% (0.85 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - HE3 LYS+ 117 18.38 +/- 3.74 0.200% * 0.0658% (0.43 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 72 13.06 +/- 2.72 0.671% * 0.0172% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 117 16.68 +/- 4.83 0.367% * 0.0313% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 108 16.09 +/- 2.99 0.322% * 0.0340% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 117 21.07 +/- 4.49 0.121% * 0.0821% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 108 21.28 +/- 3.73 0.141% * 0.0604% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 117 20.62 +/- 4.88 0.134% * 0.0556% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 81 16.08 +/- 1.60 0.197% * 0.0314% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 81 24.47 +/- 3.99 0.071% * 0.0557% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 117 21.01 +/- 6.34 0.187% * 0.0209% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 108 22.58 +/- 3.94 0.106% * 0.0227% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 81 25.69 +/- 4.58 0.064% * 0.0209% (0.14 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 1510 (1.36, 2.90, 42.39 ppm): 11 chemical-shift based assignments, quality = 0.351, support = 0.02, residual support = 0.02: HG3 ARG+ 22 - HE3 LYS+ 60 14.18 +/- 5.73 14.695% * 13.3827% (0.45 0.02 0.02) = 20.807% kept HB3 LYS+ 20 - HE3 LYS+ 60 13.80 +/- 3.81 11.542% * 10.0695% (0.34 0.02 0.02) = 12.296% kept HG13 ILE 19 - HE3 LYS+ 60 15.59 +/- 3.28 8.353% * 13.1177% (0.44 0.02 0.02) = 11.592% kept HG3 LYS+ 20 - HE3 LYS+ 60 14.59 +/- 3.94 10.755% * 10.0695% (0.34 0.02 0.02) = 11.458% kept QB ALA 91 - HE3 LYS+ 60 17.00 +/- 2.86 7.268% * 13.8363% (0.46 0.02 0.02) = 10.640% kept HG LEU 74 - HE3 LYS+ 60 15.25 +/- 4.97 11.588% * 7.4756% (0.25 0.02 0.02) = 9.165% kept QG2 THR 39 - HE3 LYS+ 60 15.65 +/- 4.14 11.273% * 6.7498% (0.23 0.02 0.02) = 8.050% kept HB2 LYS+ 20 - HE3 LYS+ 60 14.11 +/- 3.61 9.966% * 5.7009% (0.19 0.02 0.02) = 6.011% kept HG2 LYS+ 78 - HE3 LYS+ 60 23.72 +/- 6.99 4.701% * 9.5254% (0.32 0.02 0.02) = 4.738% kept HB2 LEU 17 - HE3 LYS+ 60 19.04 +/- 5.10 4.893% * 6.2170% (0.21 0.02 0.02) = 3.218% kept QB ALA 11 - HE3 LYS+ 60 19.13 +/- 5.19 4.967% * 3.8556% (0.13 0.02 0.02) = 2.026% kept Distance limit 4.87 A violated in 15 structures by 4.11 A, eliminated. Peak unassigned. Peak 1513 (8.97, 1.57, 42.16 ppm): 10 chemical-shift based assignments, quality = 0.731, support = 2.07, residual support = 4.12: HN MET 97 - HB ILE 19 8.58 +/- 3.30 14.121% * 55.9484% (0.78 2.77 6.51) = 52.789% kept HN LEU 17 - HB ILE 19 5.90 +/- 1.07 19.283% * 27.3283% (0.83 1.28 0.86) = 35.211% kept HN THR 96 - HB ILE 19 9.34 +/- 3.34 10.906% * 11.2798% (0.25 1.71 4.14) = 8.220% kept HN PHE 21 - HB ILE 19 7.07 +/- 0.77 12.056% * 3.4802% (0.18 0.73 0.35) = 2.804% kept HN ARG+ 22 - HB3 LEU 23 6.10 +/- 0.77 15.509% * 0.4791% (0.03 0.66 5.79) = 0.496% kept HN ARG+ 22 - HB ILE 19 9.49 +/- 1.06 4.835% * 1.3883% (0.31 0.17 0.02) = 0.449% kept HN MET 97 - HB3 LEU 23 15.08 +/- 3.46 4.906% * 0.0366% (0.07 0.02 0.02) = 0.012% HN LEU 17 - HB3 LEU 23 12.89 +/- 3.99 3.932% * 0.0387% (0.07 0.02 0.02) = 0.010% HN PHE 21 - HB3 LEU 23 7.18 +/- 1.30 12.744% * 0.0086% (0.02 0.02 0.02) = 0.007% HN THR 96 - HB3 LEU 23 17.31 +/- 3.35 1.710% * 0.0119% (0.02 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1514 (7.34, 1.57, 42.17 ppm): 24 chemical-shift based assignments, quality = 0.58, support = 3.57, residual support = 31.6: QE PHE 34 - HB ILE 19 3.60 +/- 1.48 26.233% * 49.6613% (0.63 4.02 31.62) = 65.747% kept HZ PHE 34 - HB ILE 19 4.65 +/- 2.04 16.509% * 26.5139% (0.63 2.14 31.62) = 22.090% kept QD PHE 34 - HB ILE 19 4.97 +/- 1.12 9.963% * 21.2863% (0.27 4.04 31.62) = 10.703% kept HZ2 TRP 51 - HB3 LEU 23 5.23 +/- 1.42 16.820% * 1.6462% (0.06 1.50 32.45) = 1.397% kept HZ2 TRP 51 - HB ILE 19 12.98 +/- 3.00 1.797% * 0.2472% (0.63 0.02 0.02) = 0.022% HE22 GLN 102 - HB ILE 19 11.16 +/- 2.69 2.073% * 0.1053% (0.27 0.02 0.02) = 0.011% HN VAL 47 - HB ILE 19 12.05 +/- 2.79 1.206% * 0.0858% (0.22 0.02 0.02) = 0.005% QE PHE 34 - HB3 LEU 90 11.30 +/- 3.16 1.455% * 0.0424% (0.11 0.02 0.02) = 0.003% HE22 GLN 102 - HB3 LEU 90 11.73 +/- 3.26 2.529% * 0.0181% (0.05 0.02 0.02) = 0.002% HN ARG+ 84 - HB ILE 19 15.81 +/- 2.74 0.576% * 0.0770% (0.20 0.02 0.02) = 0.002% HE ARG+ 53 - HB ILE 19 19.01 +/- 2.88 0.451% * 0.0858% (0.22 0.02 0.02) = 0.002% HZ2 TRP 51 - HB3 LEU 90 16.74 +/- 4.74 0.892% * 0.0424% (0.11 0.02 0.02) = 0.002% HN ARG+ 84 - HB3 LEU 90 11.80 +/- 3.56 2.843% * 0.0132% (0.03 0.02 0.02) = 0.002% HZ PHE 34 - HB3 LEU 90 12.76 +/- 3.38 0.856% * 0.0424% (0.11 0.02 0.02) = 0.002% HE ARG+ 53 - HB3 LEU 23 11.96 +/- 3.20 4.486% * 0.0076% (0.02 0.02 0.02) = 0.002% QE PHE 34 - HB3 LEU 23 12.23 +/- 2.19 1.496% * 0.0220% (0.06 0.02 0.02) = 0.002% HE22 GLN 102 - HB3 LEU 23 12.28 +/- 4.06 3.304% * 0.0094% (0.02 0.02 0.02) = 0.002% HZ PHE 34 - HB3 LEU 23 12.91 +/- 2.49 1.364% * 0.0220% (0.06 0.02 0.02) = 0.002% QD PHE 34 - HB3 LEU 90 12.21 +/- 3.41 1.261% * 0.0181% (0.05 0.02 0.02) = 0.001% HN VAL 47 - HB3 LEU 23 11.84 +/- 2.32 1.418% * 0.0076% (0.02 0.02 0.02) = 0.001% HN VAL 47 - HB3 LEU 90 18.41 +/- 3.63 0.608% * 0.0147% (0.04 0.02 0.02) = 0.000% QD PHE 34 - HB3 LEU 23 14.01 +/- 2.18 0.846% * 0.0094% (0.02 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 LEU 23 17.50 +/- 4.42 0.706% * 0.0069% (0.02 0.02 0.02) = 0.000% HE ARG+ 53 - HB3 LEU 90 21.90 +/- 5.23 0.310% * 0.0147% (0.04 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 = 0.294, support = 3.12, residual support = 12.8: HA MET 97 - HB ILE 19 9.02 +/- 3.49 21.333% * 42.2934% (0.55 1.29 6.51) = 41.001% kept HA ASN 89 - HB ILE 19 8.39 +/- 4.25 23.339% * 37.2678% (0.14 4.36 9.85) = 39.528% kept HA ASN 89 - HB3 LEU 90 5.79 +/- 0.68 28.062% * 14.0883% (0.05 4.81 34.84) = 17.966% kept HA LYS+ 113 - HB3 LEU 90 13.45 +/- 5.99 13.200% * 1.0789% (0.04 0.42 0.31) = 0.647% kept HA GLU- 107 - HB ILE 19 16.08 +/- 3.80 4.440% * 2.8845% (0.62 0.08 0.02) = 0.582% kept HA LYS+ 113 - HB ILE 19 16.04 +/- 5.26 2.209% * 1.9070% (0.12 0.26 0.02) = 0.191% kept HA GLU- 107 - HB3 LEU 90 13.51 +/- 3.35 5.363% * 0.2560% (0.21 0.02 0.02) = 0.062% HA MET 97 - HB3 LEU 90 16.76 +/- 3.24 2.053% * 0.2241% (0.19 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 0 structures by 0.00 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): 21 chemical-shift based assignments, quality = 0.324, support = 0.999, residual support = 20.3: O HD3 LYS+ 55 - HE3 LYS+ 55 2.40 +/- 0.11 82.503% * 88.4091% (0.32 10.0 1.00 1.00 20.35) = 99.862% kept T HB3 MET 126 - HE3 LYS+ 113 24.44 +/- 8.71 1.491% * 3.0516% (0.56 1.0 10.00 0.02 0.02) = 0.062% T HB3 MET 126 - HE2 LYS+ 117 20.98 +/- 6.77 0.621% * 3.8980% (0.72 1.0 10.00 0.02 0.02) = 0.033% HB VAL 99 - HE2 LYS+ 117 18.60 +/- 8.87 2.729% * 0.3898% (0.72 1.0 1.00 0.02 0.02) = 0.015% T HB3 MET 126 - HE3 LYS+ 55 28.39 +/-10.45 0.216% * 1.7682% (0.32 1.0 10.00 0.02 0.02) = 0.005% HB2 HIS+ 8 - HE2 LYS+ 117 26.15 +/- 7.56 1.705% * 0.1949% (0.36 1.0 1.00 0.02 0.02) = 0.005% HG3 ARG+ 84 - HE2 LYS+ 117 15.86 +/- 5.56 1.326% * 0.1949% (0.36 1.0 1.00 0.02 0.02) = 0.004% HB VAL 99 - HE3 LYS+ 113 20.86 +/- 6.37 0.551% * 0.3052% (0.56 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - HE3 LYS+ 113 25.83 +/- 8.78 0.408% * 0.3052% (0.56 1.0 1.00 0.02 0.02) = 0.002% HB3 ARG+ 22 - HE3 LYS+ 113 18.82 +/- 6.61 1.767% * 0.0673% (0.12 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - HE2 LYS+ 117 25.21 +/- 6.90 0.288% * 0.3898% (0.72 1.0 1.00 0.02 0.02) = 0.002% HB3 ARG+ 22 - HE3 LYS+ 55 16.96 +/- 4.24 2.156% * 0.0390% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HE3 LYS+ 113 17.33 +/- 4.36 0.540% * 0.1526% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HE3 LYS+ 113 19.93 +/- 6.95 0.848% * 0.0848% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 22 - HE2 LYS+ 117 18.23 +/- 6.73 0.823% * 0.0860% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 8 - HE3 LYS+ 113 26.05 +/- 8.19 0.463% * 0.1526% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB VAL 99 - HE3 LYS+ 55 19.06 +/- 4.02 0.265% * 0.1768% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HE2 LYS+ 117 19.45 +/- 6.18 0.372% * 0.1084% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 8 - HE3 LYS+ 55 22.96 +/- 5.99 0.382% * 0.0884% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 55 23.49 +/- 6.47 0.361% * 0.0884% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HE3 LYS+ 55 20.52 +/- 3.85 0.185% * 0.0492% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1660 (1.40, 3.29, 42.22 ppm): 11 chemical-shift based assignments, quality = 0.5, support = 0.102, residual support = 0.02: QG2 THR 38 - HE3 LYS+ 63 14.94 +/- 3.49 10.859% * 38.7418% (0.64 1.00 0.17 0.02) = 40.020% kept HD3 LYS+ 44 - HE3 LYS+ 63 11.16 +/- 4.31 25.759% * 10.3710% (0.28 1.00 0.10 0.02) = 25.412% kept T HG LEU 74 - HE3 LYS+ 63 20.04 +/- 3.40 6.015% * 25.6323% (0.36 10.00 0.02 0.02) = 14.666% kept QB ALA 42 - HE3 LYS+ 63 13.00 +/- 3.07 14.351% * 4.9338% (0.70 1.00 0.02 0.02) = 6.736% kept HD3 LYS+ 20 - HE3 LYS+ 63 18.31 +/- 3.31 7.449% * 5.7005% (0.80 1.00 0.02 0.02) = 4.040% kept QB ALA 37 - HE3 LYS+ 63 18.09 +/- 4.26 8.118% * 4.5142% (0.64 1.00 0.02 0.02) = 3.486% kept QG2 THR 39 - HE3 LYS+ 63 14.76 +/- 3.25 9.519% * 2.4284% (0.34 1.00 0.02 0.02) = 2.199% kept HB2 LYS+ 20 - HE3 LYS+ 63 18.29 +/- 2.83 6.863% * 2.8752% (0.41 1.00 0.02 0.02) = 1.877% kept HB3 LYS+ 20 - HE3 LYS+ 63 17.88 +/- 2.80 6.860% * 1.3151% (0.19 1.00 0.02 0.02) = 0.858% kept HG3 LYS+ 108 - HE3 LYS+ 63 28.18 +/- 4.99 2.289% * 2.0149% (0.28 1.00 0.02 0.02) = 0.439% kept HG2 LYS+ 78 - HE3 LYS+ 63 28.58 +/- 5.87 1.918% * 1.4729% (0.21 1.00 0.02 0.02) = 0.269% kept Distance limit 5.50 A violated in 14 structures by 3.20 A, kept. Not enough support, support cutoff is 0.24 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 = 0.324, support = 3.05, residual support = 19.6: HG LEU 74 - HE2 LYS+ 20 5.96 +/- 2.68 50.636% * 90.3117% (0.34 3.27 21.53) = 90.532% kept HG13 ILE 100 - HE2 LYS+ 20 6.32 +/- 3.02 49.364% * 9.6883% (0.14 0.86 1.27) = 9.468% kept Distance limit 5.50 A violated in 2 structures by 0.33 A, kept. Peak 1666 (0.94, 2.97, 42.26 ppm): 30 chemical-shift based assignments, quality = 0.295, support = 0.27, residual support = 0.0984: QG2 VAL 62 - HE3 LYS+ 55 11.44 +/- 3.87 7.292% * 17.9178% (0.18 0.50 0.25) = 33.812% kept HG LEU 74 - HE2 LYS+ 117 16.00 +/- 5.36 2.771% * 27.7398% (0.38 0.37 0.02) = 19.891% kept QG2 VAL 73 - HE2 LYS+ 117 15.32 +/- 3.73 3.388% * 8.5703% (0.35 0.12 0.02) = 7.514% kept QG2 VAL 73 - HE3 LYS+ 113 15.25 +/- 3.24 3.022% * 5.8438% (0.28 0.11 0.02) = 4.570% kept HG3 LYS+ 63 - HE3 LYS+ 55 14.05 +/- 5.77 6.718% * 2.6092% (0.14 0.09 0.02) = 4.536% kept HG12 ILE 29 - HE3 LYS+ 55 13.69 +/- 3.33 3.139% * 4.6226% (0.19 0.12 0.02) = 3.755% kept QG1 VAL 105 - HE3 LYS+ 113 12.69 +/- 3.59 6.068% * 1.8334% (0.47 0.02 0.02) = 2.879% kept QD1 LEU 17 - HE3 LYS+ 113 15.11 +/- 5.51 6.006% * 1.8294% (0.47 0.02 0.02) = 2.844% kept QG2 VAL 99 - HE2 LYS+ 117 15.51 +/- 7.40 7.225% * 1.4722% (0.37 0.02 0.02) = 2.753% kept QG1 VAL 105 - HE2 LYS+ 117 15.55 +/- 3.96 3.996% * 2.2758% (0.58 0.02 0.02) = 2.354% kept QD1 LEU 17 - HE2 LYS+ 117 15.77 +/- 4.45 3.383% * 2.2708% (0.58 0.02 0.02) = 1.988% kept QG2 ILE 29 - HE3 LYS+ 55 10.79 +/- 2.80 7.359% * 0.6580% (0.17 0.02 0.02) = 1.253% kept QG2 VAL 99 - HE3 LYS+ 113 17.71 +/- 5.56 3.893% * 1.1861% (0.30 0.02 0.02) = 1.195% kept HG12 ILE 68 - HE2 LYS+ 117 18.07 +/- 4.62 2.310% * 1.7392% (0.44 0.02 0.02) = 1.040% kept HG12 ILE 29 - HE3 LYS+ 113 19.75 +/- 6.37 2.460% * 1.5904% (0.40 0.02 0.02) = 1.012% kept QG2 ILE 29 - HE3 LYS+ 113 16.52 +/- 5.54 2.538% * 1.4012% (0.36 0.02 0.02) = 0.920% kept QD1 LEU 17 - HE3 LYS+ 55 16.62 +/- 4.75 4.028% * 0.8591% (0.22 0.02 0.02) = 0.895% kept HG12 ILE 68 - HE3 LYS+ 113 18.14 +/- 4.96 2.468% * 1.4012% (0.36 0.02 0.02) = 0.895% kept QG2 VAL 62 - HE2 LYS+ 117 18.83 +/- 4.29 1.674% * 1.9009% (0.48 0.02 0.02) = 0.823% kept QG2 ILE 29 - HE2 LYS+ 117 16.74 +/- 3.92 1.732% * 1.7392% (0.44 0.02 0.02) = 0.779% kept HG12 ILE 29 - HE2 LYS+ 117 19.61 +/- 5.23 1.294% * 1.9741% (0.50 0.02 0.02) = 0.661% kept QG1 VAL 105 - HE3 LYS+ 55 17.99 +/- 5.86 2.786% * 0.8611% (0.22 0.02 0.02) = 0.621% kept QG2 VAL 62 - HE3 LYS+ 113 19.69 +/- 4.63 1.476% * 1.5314% (0.39 0.02 0.02) = 0.585% kept HG LEU 74 - HE3 LYS+ 55 17.93 +/- 4.06 3.767% * 0.5680% (0.14 0.02 0.02) = 0.554% kept HG LEU 74 - HE3 LYS+ 113 17.42 +/- 3.36 1.484% * 1.2095% (0.31 0.02 0.02) = 0.465% kept QG2 VAL 99 - HE3 LYS+ 55 16.13 +/- 3.46 3.094% * 0.5570% (0.14 0.02 0.02) = 0.446% kept HG12 ILE 68 - HE3 LYS+ 55 16.85 +/- 3.59 1.765% * 0.6580% (0.17 0.02 0.02) = 0.301% kept HG3 LYS+ 63 - HE2 LYS+ 117 25.71 +/- 6.25 0.747% * 1.4722% (0.37 0.02 0.02) = 0.285% kept QG2 VAL 73 - HE3 LYS+ 55 18.92 +/- 3.98 1.605% * 0.5223% (0.13 0.02 0.02) = 0.217% kept HG3 LYS+ 63 - HE3 LYS+ 113 26.32 +/- 6.18 0.510% * 1.1861% (0.30 0.02 0.02) = 0.157% kept Distance limit 5.50 A violated in 5 structures by 0.94 A, kept. Not enough total support, support cutoff is 0.48 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 = 0.06, support = 2.49, residual support = 14.5: HG LEU 74 - HE3 LYS+ 20 6.27 +/- 2.85 11.354% * 41.1550% (0.05 3.48 21.53) = 59.273% kept HG12 ILE 68 - HE3 LYS+ 20 6.19 +/- 2.27 9.886% * 12.9760% (0.05 1.05 6.80) = 16.271% kept HG13 ILE 68 - HE3 LYS+ 20 6.20 +/- 1.96 7.778% * 8.2861% (0.01 2.62 6.80) = 8.175% kept HG12 ILE 29 - HE3 LYS+ 20 8.11 +/- 2.69 6.278% * 5.4972% (0.06 0.38 0.28) = 4.378% kept QG2 ILE 29 - HE3 LYS+ 20 6.99 +/- 1.47 5.396% * 5.2608% (0.05 0.42 0.28) = 3.601% kept QD1 LEU 17 - HE3 LYS+ 32 8.75 +/- 3.32 8.126% * 1.4715% (0.32 0.02 0.02) = 1.517% kept QG2 ILE 29 - HE3 LYS+ 32 8.76 +/- 2.17 2.726% * 4.1682% (0.22 0.08 0.02) = 1.441% kept QG2 VAL 73 - HE3 LYS+ 20 8.61 +/- 2.52 2.978% * 3.4082% (0.05 0.27 0.02) = 1.288% kept QD1 LEU 17 - HE3 LYS+ 20 8.70 +/- 2.40 5.601% * 1.5371% (0.08 0.09 0.02) = 1.092% kept QG1 VAL 105 - HE3 LYS+ 32 12.47 +/- 4.04 3.090% * 1.4618% (0.32 0.02 0.02) = 0.573% kept QG2 VAL 62 - HE3 LYS+ 32 11.46 +/- 3.83 2.257% * 1.1271% (0.25 0.02 0.02) = 0.323% kept HG12 ILE 29 - HE3 LYS+ 32 11.22 +/- 2.75 1.924% * 1.1809% (0.26 0.02 0.02) = 0.288% kept HG12 ILE 68 - HE3 LYS+ 32 9.93 +/- 2.74 2.203% * 1.0131% (0.22 0.02 0.02) = 0.283% kept QG1 VAL 105 - HE3 LYS+ 111 10.95 +/- 2.95 2.849% * 0.7450% (0.16 0.02 0.02) = 0.269% kept QG2 VAL 99 - HE3 LYS+ 20 7.44 +/- 2.26 6.907% * 0.2623% (0.06 0.02 0.02) = 0.230% kept QG1 VAL 105 - HE3 LYS+ 20 10.14 +/- 2.76 4.828% * 0.3580% (0.08 0.02 0.02) = 0.219% kept HG13 ILE 68 - HE3 LYS+ 32 9.05 +/- 2.55 4.361% * 0.2583% (0.06 0.02 0.02) = 0.143% kept QD1 LEU 17 - HE3 LYS+ 111 14.96 +/- 4.98 1.105% * 0.7500% (0.16 0.02 0.02) = 0.105% kept QG2 VAL 73 - HE3 LYS+ 32 13.48 +/- 2.73 0.559% * 1.0131% (0.22 0.02 0.02) = 0.072% HG LEU 74 - HE3 LYS+ 32 14.04 +/- 2.99 0.544% * 0.9645% (0.21 0.02 0.92) = 0.067% QG2 VAL 99 - HE3 LYS+ 32 13.79 +/- 2.09 0.483% * 1.0709% (0.23 0.02 0.02) = 0.066% HG3 LYS+ 63 - HE3 LYS+ 32 16.88 +/- 5.02 0.515% * 0.8350% (0.18 0.02 0.02) = 0.055% QG2 VAL 62 - HE3 LYS+ 20 11.38 +/- 2.35 1.313% * 0.2761% (0.06 0.02 0.02) = 0.046% QG2 VAL 73 - HE3 LYS+ 111 15.18 +/- 4.28 0.665% * 0.5163% (0.11 0.02 0.02) = 0.044% QG2 ILE 29 - HE3 LYS+ 111 17.69 +/- 3.90 0.463% * 0.5163% (0.11 0.02 0.02) = 0.030% QG2 VAL 87 - HE3 LYS+ 111 12.10 +/- 3.44 1.743% * 0.1160% (0.03 0.02 0.02) = 0.026% QG2 VAL 87 - HE3 LYS+ 32 13.10 +/- 4.26 0.760% * 0.2276% (0.05 0.02 0.02) = 0.022% QG2 VAL 99 - HE3 LYS+ 111 18.63 +/- 4.36 0.266% * 0.5458% (0.12 0.02 0.02) = 0.018% HG12 ILE 68 - HE3 LYS+ 111 19.58 +/- 3.96 0.249% * 0.5163% (0.11 0.02 0.02) = 0.016% QG2 VAL 62 - HE3 LYS+ 111 21.05 +/- 3.96 0.200% * 0.5744% (0.13 0.02 0.02) = 0.015% HG12 ILE 29 - HE3 LYS+ 111 21.37 +/- 3.83 0.190% * 0.6019% (0.13 0.02 0.02) = 0.015% HG LEU 74 - HE3 LYS+ 111 18.30 +/- 3.01 0.203% * 0.4916% (0.11 0.02 0.02) = 0.013% QG2 VAL 87 - HE3 LYS+ 20 11.50 +/- 3.27 1.495% * 0.0557% (0.01 0.02 0.02) = 0.011% HG3 LYS+ 63 - HE3 LYS+ 20 17.05 +/- 2.70 0.304% * 0.2045% (0.04 0.02 0.02) = 0.008% HG13 ILE 68 - HE3 LYS+ 111 19.28 +/- 4.21 0.307% * 0.1316% (0.03 0.02 0.02) = 0.005% HG3 LYS+ 63 - HE3 LYS+ 111 27.51 +/- 6.04 0.095% * 0.4256% (0.09 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1669 (0.73, 3.00, 42.26 ppm): 33 chemical-shift based assignments, quality = 0.416, support = 0.178, residual support = 0.0199: QD2 LEU 9 - HE3 LYS+ 55 18.64 +/- 5.03 3.273% * 35.7642% (0.49 0.30 0.02) = 37.777% kept HG LEU 74 - HE2 LYS+ 117 16.00 +/- 5.36 3.166% * 10.6290% (0.12 0.37 0.02) = 10.859% kept HB2 LEU 9 - HE3 LYS+ 55 21.99 +/- 5.40 2.917% * 5.5182% (0.08 0.30 0.02) = 5.195% kept QD1 ILE 68 - HE2 LYS+ 117 14.83 +/- 3.84 4.057% * 3.4061% (0.70 0.02 0.02) = 4.459% kept QG2 ILE 48 - HE3 LYS+ 55 9.81 +/- 2.99 11.315% * 1.1630% (0.24 0.02 0.02) = 4.247% kept QD1 ILE 68 - HE3 LYS+ 113 14.70 +/- 4.29 5.005% * 2.5009% (0.52 0.02 0.02) = 4.040% kept QG2 VAL 40 - HE2 LYS+ 117 18.36 +/- 6.06 3.589% * 3.1442% (0.65 0.02 0.02) = 3.641% kept QD1 LEU 9 - HE2 LYS+ 117 21.08 +/- 6.46 3.194% * 3.2220% (0.67 0.02 0.02) = 3.321% kept HG3 LYS+ 66 - HE3 LYS+ 113 22.35 +/- 5.80 4.375% * 2.0889% (0.43 0.02 0.02) = 2.949% kept QD2 LEU 9 - HE2 LYS+ 117 21.95 +/- 6.46 2.454% * 3.4061% (0.70 0.02 0.02) = 2.698% kept QG2 ILE 101 - HE2 LYS+ 117 14.39 +/- 5.26 5.806% * 1.2783% (0.26 0.02 0.02) = 2.395% kept QD1 LEU 9 - HE3 LYS+ 55 18.20 +/- 4.32 3.077% * 2.2602% (0.47 0.02 0.02) = 2.244% kept QD1 ILE 68 - HE3 LYS+ 55 14.26 +/- 3.16 2.791% * 2.3893% (0.49 0.02 0.02) = 2.152% kept QG2 ILE 101 - HE3 LYS+ 55 15.51 +/- 4.33 5.443% * 0.8967% (0.19 0.02 0.02) = 1.575% kept HG2 PRO 59 - HE3 LYS+ 55 11.06 +/- 3.92 11.322% * 0.3687% (0.08 0.02 0.02) = 1.347% kept HG3 LYS+ 66 - HE3 LYS+ 55 16.22 +/- 4.55 2.083% * 1.9957% (0.41 0.02 0.02) = 1.341% kept HG3 LYS+ 66 - HE2 LYS+ 117 21.62 +/- 5.65 1.423% * 2.8450% (0.59 0.02 0.02) = 1.306% kept QG2 VAL 40 - HE3 LYS+ 113 18.84 +/- 4.57 1.734% * 2.3086% (0.48 0.02 0.02) = 1.292% kept QG2 VAL 40 - HE3 LYS+ 55 17.23 +/- 3.94 1.690% * 2.2056% (0.46 0.02 0.02) = 1.203% kept QG2 ILE 48 - HE3 LYS+ 113 17.85 +/- 4.89 2.744% * 1.2173% (0.25 0.02 0.02) = 1.078% kept QD1 LEU 9 - HE3 LYS+ 113 20.92 +/- 7.26 1.250% * 2.3658% (0.49 0.02 0.02) = 0.954% kept QD2 LEU 9 - HE3 LYS+ 113 21.68 +/- 7.10 0.980% * 2.5009% (0.52 0.02 0.02) = 0.791% kept QG2 ILE 48 - HE2 LYS+ 117 17.40 +/- 3.56 1.256% * 1.6579% (0.34 0.02 0.02) = 0.672% kept QG2 ILE 101 - HE3 LYS+ 113 15.63 +/- 3.00 2.064% * 0.9386% (0.19 0.02 0.02) = 0.625% kept HB2 LEU 9 - HE2 LYS+ 117 25.47 +/- 7.71 2.498% * 0.5255% (0.11 0.02 0.02) = 0.424% kept HG3 LYS+ 44 - HE3 LYS+ 55 16.22 +/- 4.50 2.911% * 0.3687% (0.08 0.02 0.02) = 0.346% kept HG LEU 74 - HE3 LYS+ 113 17.42 +/- 3.36 1.631% * 0.4224% (0.09 0.02 0.02) = 0.222% kept HG LEU 74 - HE3 LYS+ 55 17.93 +/- 4.06 1.674% * 0.4035% (0.08 0.02 0.02) = 0.218% kept HG2 PRO 59 - HE2 LYS+ 117 23.48 +/- 6.89 1.163% * 0.5255% (0.11 0.02 0.02) = 0.197% kept HG3 LYS+ 44 - HE2 LYS+ 117 21.45 +/- 6.65 0.970% * 0.5255% (0.11 0.02 0.02) = 0.165% kept HG2 PRO 59 - HE3 LYS+ 113 24.08 +/- 7.31 0.736% * 0.3859% (0.08 0.02 0.02) = 0.092% HG3 LYS+ 44 - HE3 LYS+ 113 22.86 +/- 5.60 0.719% * 0.3859% (0.08 0.02 0.02) = 0.090% HB2 LEU 9 - HE3 LYS+ 113 25.21 +/- 8.38 0.690% * 0.3859% (0.08 0.02 0.02) = 0.086% Distance limit 5.50 A violated in 4 structures by 0.76 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1670 (0.69, 2.61, 42.15 ppm): 10 chemical-shift based assignments, quality = 0.523, support = 2.08, residual support = 16.6: QD1 ILE 19 - HE2 LYS+ 20 6.22 +/- 1.62 18.453% * 42.7847% (0.55 2.34 19.30) = 49.764% kept HG12 ILE 19 - HE2 LYS+ 20 7.32 +/- 1.83 13.604% * 38.9106% (0.49 2.39 19.30) = 33.365% kept QG2 VAL 94 - HE2 LYS+ 20 7.12 +/- 1.87 15.324% * 14.0194% (0.51 0.82 3.84) = 13.541% kept QG2 ILE 101 - HE2 LYS+ 20 6.49 +/- 2.53 22.856% * 1.3475% (0.40 0.10 0.02) = 1.941% kept HG LEU 67 - HE2 LYS+ 20 10.82 +/- 3.27 9.835% * 1.7831% (0.58 0.09 0.02) = 1.105% kept HG2 PRO 59 - HE2 LYS+ 20 13.73 +/- 4.32 5.301% * 0.3759% (0.57 0.02 0.91) = 0.126% kept QG2 ILE 48 - HE2 LYS+ 20 9.20 +/- 2.32 7.388% * 0.2143% (0.32 0.02 0.02) = 0.100% HB2 LEU 9 - HE2 LYS+ 20 15.61 +/- 2.81 0.971% * 0.3759% (0.57 0.02 0.02) = 0.023% QG1 VAL 62 - HE2 LYS+ 20 12.34 +/- 2.42 2.520% * 0.1257% (0.19 0.02 0.02) = 0.020% QG2 VAL 40 - HE2 LYS+ 20 11.98 +/- 2.74 3.747% * 0.0628% (0.09 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1671 (0.69, 1.57, 42.22 ppm): 18 chemical-shift based assignments, quality = 0.586, support = 4.44, residual support = 28.5: O QD1 ILE 19 - HB ILE 19 2.59 +/- 0.41 34.952% * 50.7380% (0.61 10.0 4.04 28.72) = 54.390% kept O HG12 ILE 19 - HB ILE 19 2.65 +/- 0.28 31.729% * 45.9096% (0.55 10.0 4.99 28.72) = 44.675% kept QG2 VAL 94 - HB ILE 19 6.01 +/- 2.32 9.959% * 3.0180% (0.58 1.0 1.27 0.55) = 0.922% kept QG2 VAL 94 - HB3 LEU 90 8.90 +/- 2.73 11.455% * 0.0136% (0.16 1.0 0.02 0.02) = 0.005% QG2 ILE 48 - HB ILE 19 10.23 +/- 2.47 3.372% * 0.0268% (0.32 1.0 0.02 0.02) = 0.003% HG LEU 67 - HB ILE 19 10.30 +/- 1.99 0.804% * 0.0507% (0.61 1.0 0.02 0.12) = 0.001% QG2 ILE 101 - HB ILE 19 9.67 +/- 2.02 1.042% * 0.0333% (0.40 1.0 0.02 0.02) = 0.001% QD1 ILE 19 - HB3 LEU 90 10.26 +/- 3.08 1.446% * 0.0145% (0.17 1.0 0.02 0.02) = 0.001% QG1 VAL 62 - HB ILE 19 12.38 +/- 3.17 0.793% * 0.0187% (0.23 1.0 0.02 0.02) = 0.000% HB2 LEU 9 - HB ILE 19 15.02 +/- 4.62 0.267% * 0.0493% (0.59 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HB ILE 19 15.74 +/- 3.22 0.205% * 0.0493% (0.59 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LEU 90 12.07 +/- 3.46 0.747% * 0.0131% (0.16 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LEU 90 16.88 +/- 4.94 1.609% * 0.0054% (0.06 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LEU 90 11.37 +/- 2.47 0.580% * 0.0095% (0.11 1.0 0.02 0.02) = 0.000% HG LEU 67 - HB3 LEU 90 16.72 +/- 3.75 0.334% * 0.0145% (0.17 1.0 0.02 0.02) = 0.000% HB2 LEU 9 - HB3 LEU 90 20.53 +/- 6.88 0.274% * 0.0141% (0.17 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LEU 90 19.96 +/- 5.35 0.179% * 0.0141% (0.17 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 90 15.16 +/- 2.78 0.254% * 0.0076% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.40 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 = 3.42, residual support = 28.7: O QG2 ILE 19 - HB ILE 19 2.11 +/- 0.02 96.914% * 99.9675% (0.27 10.0 3.42 28.72) = 99.999% kept QG2 ILE 19 - HB3 LEU 90 9.91 +/- 3.56 3.086% * 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): 16 chemical-shift based assignments, quality = 0.382, support = 3.01, residual support = 33.5: QE PHE 34 - HE3 LYS+ 32 4.02 +/- 0.67 30.072% * 27.2002% (0.45 2.03 33.56) = 40.686% kept HZ PHE 34 - HE3 LYS+ 32 5.56 +/- 1.05 13.388% * 52.9244% (0.45 3.94 33.56) = 35.243% kept QD PHE 34 - HE3 LYS+ 32 4.42 +/- 1.36 27.956% * 17.1720% (0.17 3.34 33.56) = 23.879% kept HE22 GLN 102 - HE3 LYS+ 32 13.94 +/- 4.00 7.287% * 0.1520% (0.25 0.02 0.02) = 0.055% HN VAL 47 - HE3 LYS+ 32 12.53 +/- 4.78 12.699% * 0.0823% (0.14 0.02 0.02) = 0.052% HN ARG+ 84 - HE3 LYS+ 111 18.21 +/- 4.37 2.980% * 0.1091% (0.18 0.02 0.02) = 0.016% HZ2 TRP 51 - HE3 LYS+ 32 14.47 +/- 3.33 1.107% * 0.2684% (0.45 0.02 0.02) = 0.015% QE PHE 34 - HE3 LYS+ 111 17.42 +/- 3.53 0.652% * 0.4005% (0.67 0.02 0.02) = 0.013% HZ2 TRP 51 - HE3 LYS+ 111 22.22 +/- 6.19 0.503% * 0.4005% (0.67 0.02 0.02) = 0.010% HZ PHE 34 - HE3 LYS+ 111 19.41 +/- 3.66 0.395% * 0.4005% (0.67 0.02 0.02) = 0.008% HE22 GLN 102 - HE3 LYS+ 111 17.82 +/- 3.14 0.519% * 0.2267% (0.38 0.02 0.02) = 0.006% QD PHE 34 - HE3 LYS+ 111 18.21 +/- 4.21 0.744% * 0.1533% (0.26 0.02 0.02) = 0.006% HE ARG+ 53 - HE3 LYS+ 111 26.94 +/- 8.33 0.547% * 0.1881% (0.31 0.02 0.02) = 0.005% HE ARG+ 53 - HE3 LYS+ 32 18.99 +/- 4.49 0.516% * 0.1261% (0.21 0.02 0.02) = 0.003% HN ARG+ 84 - HE3 LYS+ 32 19.82 +/- 3.74 0.420% * 0.0731% (0.12 0.02 0.02) = 0.002% HN VAL 47 - HE3 LYS+ 111 23.18 +/- 4.16 0.215% * 0.1228% (0.21 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 = 0.282, support = 3.37, residual support = 31.1: T HA LEU 43 - HB ILE 68 3.94 +/- 0.99 48.746% * 82.2851% (0.31 10.00 3.27 33.47) = 90.073% kept T HA LYS+ 44 - HB ILE 68 5.73 +/- 1.93 29.613% * 14.2636% (0.05 10.00 4.43 10.22) = 9.485% kept HA ASN 89 - HB ILE 68 11.29 +/- 2.70 4.390% * 2.1932% (0.25 1.00 0.66 0.50) = 0.216% kept HA ILE 48 - HB ILE 68 8.52 +/- 2.46 8.243% * 1.1344% (0.29 1.00 0.29 0.02) = 0.210% kept HD3 PRO 104 - HB ILE 68 10.22 +/- 2.40 7.656% * 0.0823% (0.31 1.00 0.02 0.02) = 0.014% HB3 SER 27 - HB ILE 68 14.00 +/- 1.76 1.352% * 0.0415% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 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): 7 chemical-shift based assignments, quality = 0.581, support = 1.0, residual support = 15.2: O HB3 ASP- 115 - HB2 ASP- 115 1.75 +/- 0.00 96.996% * 99.1716% (0.58 10.0 1.00 15.21) = 99.996% kept HE3 LYS+ 20 - HB2 ASP- 115 13.77 +/- 5.63 1.581% * 0.1025% (0.30 1.0 0.02 0.02) = 0.002% HB3 PHE 21 - HB2 ASP- 115 15.15 +/- 5.98 0.669% * 0.1571% (0.46 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 ASP- 115 19.70 +/- 6.19 0.216% * 0.2207% (0.65 1.0 0.02 0.02) = 0.000% HB3 HIS+ 6 - HB2 ASP- 115 25.30 +/- 7.31 0.165% * 0.2266% (0.66 1.0 0.02 0.02) = 0.000% HE3 LYS+ 120 - HB2 ASP- 115 15.32 +/- 3.70 0.259% * 0.0706% (0.21 1.0 0.02 0.02) = 0.000% HB2 HIS+ 5 - HB2 ASP- 115 25.83 +/- 7.20 0.114% * 0.0509% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.59 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 = 15.2: O T HB2 ASP- 115 - HB3 ASP- 115 1.75 +/- 0.00 97.296% * 99.6943% (0.46 10.0 10.00 1.00 15.21) = 99.997% kept HB3 ASP- 36 - HB3 ASP- 115 21.36 +/- 7.46 1.629% * 0.1105% (0.51 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HB3 ASP- 115 19.42 +/- 6.42 0.269% * 0.1680% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 36 - HB3 ASP- 115 21.77 +/- 7.52 0.805% * 0.0272% (0.13 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 1694 (2.11, 1.16, 41.76 ppm): 12 chemical-shift based assignments, quality = 0.257, support = 4.66, residual support = 33.5: T HB3 LEU 43 - HB ILE 68 3.05 +/- 1.08 36.721% * 70.6076% (0.32 10.00 4.64 33.47) = 66.356% kept T HB2 LEU 43 - HB ILE 68 2.67 +/- 0.83 45.271% * 29.0277% (0.13 10.00 4.70 33.47) = 33.632% kept HB VAL 47 - HB ILE 68 7.66 +/- 3.35 10.335% * 0.0157% (0.07 1.00 0.02 0.02) = 0.004% HB3 GLU- 75 - HB ILE 68 12.95 +/- 3.06 1.571% * 0.0682% (0.31 1.00 0.02 0.02) = 0.003% HG3 GLU- 56 - HB ILE 68 15.07 +/- 3.62 0.853% * 0.0705% (0.32 1.00 0.02 0.02) = 0.002% HB VAL 65 - HB ILE 68 11.24 +/- 1.00 0.939% * 0.0540% (0.24 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - HB ILE 68 9.78 +/- 2.06 1.961% * 0.0157% (0.07 1.00 0.02 0.02) = 0.001% HB VAL 87 - HB ILE 68 15.41 +/- 3.92 0.448% * 0.0513% (0.23 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HB ILE 68 12.07 +/- 2.35 0.885% * 0.0140% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 125 - HB ILE 68 21.20 +/- 7.04 0.276% * 0.0317% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB ILE 68 18.38 +/- 3.47 0.352% * 0.0241% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB ILE 68 19.27 +/- 4.19 0.388% * 0.0196% (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 1696 (1.59, 2.80, 41.88 ppm): 20 chemical-shift based assignments, quality = 0.775, support = 2.35, residual support = 42.6: O HD3 LYS+ 32 - HE3 LYS+ 32 2.59 +/- 0.21 41.385% * 78.9399% (0.78 10.0 2.10 42.69) = 87.540% kept HB3 LYS+ 32 - HE3 LYS+ 32 3.35 +/- 0.96 28.511% * 15.8901% (0.76 1.0 4.14 42.69) = 12.139% kept HG2 LYS+ 110 - HE3 LYS+ 111 7.68 +/- 1.61 3.033% * 2.2227% (0.61 1.0 0.72 0.02) = 0.181% kept HG3 LYS+ 110 - HE3 LYS+ 111 8.20 +/- 1.44 1.970% * 2.2860% (0.65 1.0 0.70 0.02) = 0.121% kept HG LEU 17 - HE3 LYS+ 32 10.23 +/- 4.15 12.499% * 0.0190% (0.19 1.0 0.02 0.02) = 0.006% HB3 LEU 17 - HE3 LYS+ 32 10.37 +/- 3.43 2.661% * 0.0714% (0.70 1.0 0.02 0.02) = 0.005% HB ILE 19 - HE3 LYS+ 32 8.06 +/- 2.55 3.693% * 0.0213% (0.21 1.0 0.02 0.02) = 0.002% HG3 LYS+ 60 - HE3 LYS+ 32 15.32 +/- 4.77 2.396% * 0.0238% (0.23 1.0 0.02 0.02) = 0.002% HB3 LEU 17 - HE3 LYS+ 111 19.39 +/- 5.91 0.386% * 0.0795% (0.78 1.0 0.02 0.02) = 0.001% HB3 LYS+ 32 - HE3 LYS+ 111 20.09 +/- 5.04 0.227% * 0.0854% (0.84 1.0 0.02 0.02) = 0.001% HD3 LYS+ 60 - HE3 LYS+ 32 15.05 +/- 4.03 0.916% * 0.0150% (0.15 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE3 LYS+ 111 20.42 +/- 4.46 0.153% * 0.0879% (0.87 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE3 LYS+ 32 19.05 +/- 6.00 0.226% * 0.0587% (0.58 1.0 0.02 0.02) = 0.000% HB ILE 19 - HE3 LYS+ 111 18.36 +/- 4.91 0.552% * 0.0237% (0.23 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 32 18.96 +/- 5.84 0.231% * 0.0553% (0.55 1.0 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 111 18.59 +/- 5.71 0.562% * 0.0212% (0.21 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 111 23.44 +/- 6.68 0.231% * 0.0294% (0.29 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE3 LYS+ 111 25.47 +/- 6.35 0.133% * 0.0265% (0.26 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 32 23.56 +/- 4.70 0.106% * 0.0264% (0.26 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 111 25.02 +/- 6.33 0.130% * 0.0167% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1697 (1.63, 2.10, 41.79 ppm): 24 chemical-shift based assignments, quality = 0.7, support = 2.1, residual support = 8.31: HB2 LEU 67 - HB2 LEU 43 4.46 +/- 1.61 26.714% * 40.4001% (0.67 2.41 8.82) = 54.703% kept HB2 LEU 67 - HB3 LEU 43 4.81 +/- 1.73 21.426% * 36.3880% (0.78 1.87 8.82) = 39.518% kept HB3 ARG+ 22 - HB2 LEU 43 11.58 +/- 2.60 7.306% * 9.3771% (0.42 0.89 0.02) = 3.472% kept HB3 ARG+ 22 - HB3 LEU 43 12.45 +/- 2.53 3.566% * 9.7386% (0.49 0.79 0.02) = 1.760% kept HB ILE 100 - HB2 LEU 43 11.58 +/- 3.97 8.894% * 0.3351% (0.67 0.02 0.02) = 0.151% kept HB ILE 100 - HB3 LEU 43 12.19 +/- 4.29 4.615% * 0.3894% (0.78 0.02 0.02) = 0.091% HG LEU 23 - HB2 LEU 43 12.48 +/- 2.10 3.001% * 0.3535% (0.71 0.02 0.02) = 0.054% HG LEU 23 - HB3 LEU 43 13.39 +/- 2.12 2.401% * 0.4107% (0.82 0.02 0.02) = 0.050% HG12 ILE 101 - HB2 LEU 43 12.77 +/- 3.45 2.251% * 0.3351% (0.67 0.02 0.02) = 0.038% HG12 ILE 101 - HB3 LEU 43 13.21 +/- 3.86 1.857% * 0.3894% (0.78 0.02 0.02) = 0.037% HB3 MET 97 - HB2 LEU 43 10.63 +/- 2.71 3.649% * 0.1819% (0.36 0.02 0.02) = 0.034% HB3 MET 97 - HB3 LEU 43 10.80 +/- 2.69 3.124% * 0.2113% (0.42 0.02 0.02) = 0.033% HB3 LEU 17 - HB3 LEU 43 13.79 +/- 2.40 2.043% * 0.0670% (0.13 0.02 0.02) = 0.007% HB3 LEU 17 - HB2 LEU 43 13.48 +/- 2.26 2.352% * 0.0577% (0.12 0.02 0.02) = 0.007% HG3 LYS+ 78 - HB2 LEU 43 21.21 +/- 4.04 0.584% * 0.2266% (0.45 0.02 0.02) = 0.007% HB2 HIS+ 8 - HB3 LEU 43 18.89 +/- 3.70 1.078% * 0.1207% (0.24 0.02 0.02) = 0.007% HB2 HIS+ 8 - HB2 LEU 43 18.55 +/- 3.52 1.246% * 0.1039% (0.21 0.02 0.02) = 0.007% HG3 LYS+ 78 - HB3 LEU 43 21.72 +/- 3.76 0.467% * 0.2633% (0.53 0.02 0.02) = 0.006% HG2 LYS+ 110 - HB2 LEU 43 19.97 +/- 4.14 0.703% * 0.1039% (0.21 0.02 0.02) = 0.004% HG3 LYS+ 110 - HB2 LEU 43 19.76 +/- 4.43 0.770% * 0.0932% (0.19 0.02 0.02) = 0.004% HG2 LYS+ 110 - HB3 LEU 43 20.32 +/- 4.26 0.566% * 0.1207% (0.24 0.02 0.02) = 0.003% HG3 LYS+ 110 - HB3 LEU 43 20.14 +/- 4.47 0.587% * 0.1083% (0.22 0.02 0.02) = 0.003% HG3 ARG+ 84 - HB3 LEU 43 19.96 +/- 4.20 0.372% * 0.1207% (0.24 0.02 0.02) = 0.002% HG3 ARG+ 84 - HB2 LEU 43 19.39 +/- 4.00 0.431% * 0.1039% (0.21 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 1698 (1.44, 2.75, 41.95 ppm): 20 chemical-shift based assignments, quality = 0.208, support = 2.0, residual support = 12.3: HG LEU 74 - HE3 LYS+ 20 6.27 +/- 2.85 24.227% * 43.4501% (0.05 1.00 3.48 21.53) = 56.974% kept T HD3 LYS+ 113 - HB3 ASP- 115 6.41 +/- 3.09 26.082% * 25.4657% (0.46 10.00 0.02 0.02) = 35.948% kept T HD3 LYS+ 113 - HE3 LYS+ 20 16.46 +/- 5.48 8.537% * 6.2046% (0.11 10.00 0.02 0.02) = 2.867% kept HG LEU 90 - HB3 ASP- 115 13.77 +/- 4.63 8.515% * 3.0488% (0.55 1.00 0.02 0.02) = 1.405% kept HG LEU 74 - HB3 ASP- 115 13.54 +/- 4.47 2.743% * 6.2247% (0.19 1.00 0.12 0.02) = 0.924% kept HG3 LYS+ 108 - HB3 ASP- 115 15.45 +/- 3.95 8.570% * 1.6040% (0.29 1.00 0.02 0.02) = 0.744% kept HB3 LEU 67 - HE3 LYS+ 20 9.95 +/- 2.54 2.763% * 2.0281% (0.02 1.00 0.35 0.02) = 0.303% kept HG3 LYS+ 55 - HB3 ASP- 115 22.38 +/- 8.16 2.030% * 2.6446% (0.48 1.00 0.02 0.02) = 0.290% kept HG3 LYS+ 55 - HE3 LYS+ 20 15.23 +/- 3.95 3.734% * 0.6444% (0.12 1.00 0.02 0.02) = 0.130% kept HB3 LYS+ 60 - HB3 ASP- 115 21.42 +/- 6.14 0.449% * 3.0218% (0.55 1.00 0.02 0.02) = 0.073% QG2 THR 38 - HB3 ASP- 115 15.04 +/- 4.59 2.147% * 0.5339% (0.10 1.00 0.02 0.02) = 0.062% HB3 LYS+ 60 - HE3 LYS+ 20 13.94 +/- 2.99 1.520% * 0.7363% (0.13 1.00 0.02 0.02) = 0.061% HD3 LYS+ 44 - HE3 LYS+ 20 13.81 +/- 2.88 2.516% * 0.3908% (0.07 1.00 0.02 0.02) = 0.053% HG LEU 90 - HE3 LYS+ 20 13.58 +/- 2.81 1.297% * 0.7428% (0.13 1.00 0.02 0.24) = 0.052% HD3 LYS+ 44 - HB3 ASP- 115 20.33 +/- 5.40 0.512% * 1.6040% (0.29 1.00 0.02 0.02) = 0.044% QB ALA 37 - HB3 ASP- 115 18.81 +/- 5.69 0.837% * 0.5339% (0.10 1.00 0.02 0.02) = 0.024% HB3 LEU 67 - HB3 ASP- 115 17.14 +/- 4.08 0.639% * 0.4704% (0.09 1.00 0.02 0.02) = 0.016% QG2 THR 38 - HE3 LYS+ 20 10.97 +/- 2.04 1.728% * 0.1301% (0.02 1.00 0.02 0.02) = 0.012% HG3 LYS+ 108 - HE3 LYS+ 20 17.10 +/- 2.61 0.526% * 0.3908% (0.07 1.00 0.02 0.02) = 0.011% QB ALA 37 - HE3 LYS+ 20 15.45 +/- 2.21 0.628% * 0.1301% (0.02 1.00 0.02 0.02) = 0.004% Distance limit 5.26 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 = 0.262, support = 1.69, residual support = 25.9: O HD3 LYS+ 20 - HE2 LYS+ 20 2.71 +/- 0.28 36.149% * 74.5015% (0.28 10.0 1.47 26.06) = 84.064% kept HB2 LYS+ 20 - HE2 LYS+ 20 3.49 +/- 0.94 24.488% * 10.7631% (0.22 1.0 2.72 26.06) = 8.227% kept HB3 LYS+ 20 - HE2 LYS+ 20 3.89 +/- 0.96 19.770% * 6.7259% (0.13 1.0 2.89 26.06) = 4.151% kept HG LEU 74 - HE2 LYS+ 20 5.96 +/- 2.68 14.813% * 7.6822% (0.13 1.0 3.27 21.53) = 3.552% kept QB ALA 42 - HE2 LYS+ 20 11.02 +/- 2.35 0.817% * 0.0587% (0.16 1.0 0.02 0.02) = 0.001% QG2 THR 38 - HE2 LYS+ 20 11.08 +/- 2.23 0.824% * 0.0504% (0.14 1.0 0.02 0.02) = 0.001% QG2 THR 39 - HE2 LYS+ 20 11.89 +/- 1.77 0.530% * 0.0712% (0.20 1.0 0.02 0.02) = 0.001% QB ALA 91 - HE2 LYS+ 20 10.52 +/- 2.47 1.208% * 0.0140% (0.04 1.0 0.02 0.02) = 0.001% QB ALA 37 - HE2 LYS+ 20 15.52 +/- 2.27 0.328% * 0.0504% (0.14 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - HE2 LYS+ 20 13.86 +/- 3.28 0.658% * 0.0160% (0.04 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE2 LYS+ 20 16.75 +/- 3.44 0.193% * 0.0504% (0.14 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE2 LYS+ 20 16.95 +/- 2.77 0.222% * 0.0160% (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 = 0.263, support = 4.66, residual support = 33.4: T HB ILE 68 - HB3 LEU 43 3.05 +/- 1.08 35.915% * 54.3790% (0.29 10.00 4.64 33.47) = 50.514% kept T HB ILE 68 - HB2 LEU 43 2.67 +/- 0.83 44.938% * 42.3504% (0.23 10.00 4.70 33.47) = 49.224% kept HB3 LYS+ 66 - HB3 LEU 43 8.70 +/- 1.80 4.398% * 1.2827% (0.80 1.00 0.17 0.02) = 0.146% kept HB3 LYS+ 66 - HB2 LEU 43 8.30 +/- 1.57 3.507% * 0.8087% (0.62 1.00 0.14 0.02) = 0.073% HG LEU 74 - HB3 LEU 43 11.87 +/- 2.93 2.861% * 0.1733% (0.94 1.00 0.02 0.02) = 0.013% HB2 LEU 74 - HB3 LEU 43 12.72 +/- 3.04 1.997% * 0.1528% (0.83 1.00 0.02 0.02) = 0.008% HG LEU 74 - HB2 LEU 43 11.29 +/- 2.70 2.202% * 0.1350% (0.73 1.00 0.02 0.02) = 0.008% HB2 LEU 74 - HB2 LEU 43 12.16 +/- 2.89 1.754% * 0.1190% (0.64 1.00 0.02 0.02) = 0.005% HG3 PRO 59 - HB3 LEU 43 13.96 +/- 2.60 0.774% * 0.1700% (0.92 1.00 0.02 0.02) = 0.003% HG3 PRO 59 - HB2 LEU 43 13.34 +/- 2.51 0.869% * 0.1324% (0.72 1.00 0.02 0.02) = 0.003% QG2 THR 106 - HB3 LEU 43 15.54 +/- 2.68 0.385% * 0.1667% (0.90 1.00 0.02 0.02) = 0.002% QG2 THR 106 - HB2 LEU 43 15.28 +/- 2.40 0.400% * 0.1298% (0.70 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1706 (0.87, 1.17, 41.85 ppm): 13 chemical-shift based assignments, quality = 0.366, support = 2.97, residual support = 4.69: HG LEU 74 - HB ILE 68 9.67 +/- 2.38 9.901% * 76.6389% (0.30 3.92 6.22) = 74.388% kept QG2 ILE 100 - HB ILE 68 8.95 +/- 3.41 16.518% * 10.9802% (0.61 0.28 0.37) = 17.781% kept QG1 VAL 122 - HB ILE 68 15.48 +/- 5.93 4.572% * 5.7520% (0.36 0.25 0.02) = 2.578% kept HB ILE 101 - HB ILE 68 11.14 +/- 2.95 8.322% * 2.0781% (0.36 0.09 0.02) = 1.695% kept QG2 VAL 47 - HB ILE 68 6.86 +/- 2.83 22.088% * 0.5989% (0.47 0.02 0.02) = 1.297% kept QG1 VAL 40 - HB ILE 68 7.04 +/- 1.26 15.744% * 0.6605% (0.51 0.02 0.02) = 1.019% kept QD1 LEU 90 - HB ILE 68 11.99 +/- 3.05 6.932% * 0.7614% (0.59 0.02 0.02) = 0.517% kept QG2 VAL 122 - HB ILE 68 15.68 +/- 5.74 4.530% * 0.8085% (0.63 0.02 0.02) = 0.359% kept QG2 VAL 125 - HB ILE 68 17.74 +/- 5.95 1.865% * 0.6303% (0.49 0.02 0.02) = 0.115% kept QG1 VAL 80 - HB ILE 68 15.04 +/- 3.53 2.445% * 0.3391% (0.26 0.02 0.02) = 0.081% HG3 LYS+ 117 - HB ILE 68 17.76 +/- 4.57 2.053% * 0.3391% (0.26 0.02 0.02) = 0.068% QG2 VAL 13 - HB ILE 68 12.21 +/- 1.75 2.965% * 0.1836% (0.14 0.02 0.02) = 0.053% HG2 LYS+ 117 - HB ILE 68 18.01 +/- 4.73 2.064% * 0.2293% (0.18 0.02 0.02) = 0.046% Distance limit 5.50 A violated in 2 structures by 0.28 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): 22 chemical-shift based assignments, quality = 0.198, support = 2.25, residual support = 9.3: QD1 ILE 68 - HE3 LYS+ 20 4.71 +/- 1.75 26.139% * 68.2391% (0.24 2.02 6.80) = 80.663% kept HG LEU 74 - HE3 LYS+ 20 6.27 +/- 2.85 19.834% * 19.7368% (0.04 3.48 21.53) = 17.702% kept HG LEU 67 - HE3 LYS+ 20 10.79 +/- 3.02 7.193% * 1.8478% (0.04 0.35 0.02) = 0.601% kept QD1 ILE 68 - HB3 ASP- 115 11.77 +/- 4.24 6.510% * 0.9554% (0.33 0.02 0.02) = 0.281% kept QG2 ILE 101 - HE3 LYS+ 20 6.83 +/- 2.33 12.081% * 0.2782% (0.10 0.02 0.02) = 0.152% kept HG LEU 74 - HB3 ASP- 115 13.54 +/- 4.47 2.667% * 0.9747% (0.06 0.12 0.02) = 0.118% kept QG2 ILE 48 - HE3 LYS+ 20 9.08 +/- 2.20 5.206% * 0.3561% (0.12 0.02 0.02) = 0.084% HG3 LYS+ 66 - HE3 LYS+ 20 11.57 +/- 3.39 2.516% * 0.5419% (0.19 0.02 0.02) = 0.062% QG2 ILE 101 - HB3 ASP- 115 12.74 +/- 4.40 3.175% * 0.3937% (0.14 0.02 0.02) = 0.057% QG2 VAL 40 - HE3 LYS+ 20 11.92 +/- 2.39 1.824% * 0.6402% (0.22 0.02 0.02) = 0.053% QG2 ILE 48 - HB3 ASP- 115 15.38 +/- 4.36 1.736% * 0.5038% (0.18 0.02 0.02) = 0.040% QD1 LEU 9 - HE3 LYS+ 20 12.77 +/- 2.23 1.037% * 0.6248% (0.22 0.02 0.02) = 0.029% QD2 LEU 9 - HE3 LYS+ 20 13.56 +/- 2.44 0.915% * 0.6753% (0.24 0.02 0.02) = 0.028% QD2 LEU 9 - HB3 ASP- 115 19.80 +/- 5.53 0.592% * 0.9554% (0.33 0.02 0.02) = 0.026% QD1 LEU 9 - HB3 ASP- 115 19.03 +/- 5.72 0.624% * 0.8839% (0.31 0.02 0.02) = 0.025% QG2 VAL 40 - HB3 ASP- 115 16.40 +/- 3.87 0.585% * 0.9058% (0.32 0.02 0.02) = 0.024% HG2 PRO 59 - HE3 LYS+ 20 13.70 +/- 4.36 4.238% * 0.1185% (0.04 0.02 0.91) = 0.023% HG3 LYS+ 66 - HB3 ASP- 115 19.30 +/- 5.31 0.451% * 0.7668% (0.27 0.02 0.02) = 0.016% HG2 PRO 59 - HB3 ASP- 115 21.35 +/- 7.46 1.327% * 0.1677% (0.06 0.02 0.02) = 0.010% HB2 LEU 9 - HE3 LYS+ 20 15.51 +/- 2.70 0.579% * 0.1185% (0.04 0.02 0.02) = 0.003% HG LEU 67 - HB3 ASP- 115 17.38 +/- 3.25 0.421% * 0.1477% (0.05 0.02 0.02) = 0.003% HB2 LEU 9 - HB3 ASP- 115 22.92 +/- 6.74 0.349% * 0.1677% (0.06 0.02 0.02) = 0.003% 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): 8 chemical-shift based assignments, quality = 0.356, support = 5.5, residual support = 40.4: O QD1 ILE 68 - HB ILE 68 2.60 +/- 0.40 70.290% * 72.1249% (0.35 10.0 5.60 41.38) = 97.042% kept HG3 LYS+ 44 - HB ILE 68 7.65 +/- 1.79 7.747% * 14.2047% (0.62 1.0 2.21 10.22) = 2.106% kept HG LEU 74 - HB ILE 68 9.67 +/- 2.38 2.981% * 6.2811% (0.16 1.0 3.92 6.22) = 0.358% kept HG3 LYS+ 66 - HB ILE 68 9.35 +/- 1.34 2.976% * 6.0710% (0.62 1.0 0.94 0.02) = 0.346% kept HG12 ILE 100 - HB ILE 68 10.20 +/- 3.92 6.466% * 1.1020% (0.38 1.0 0.28 0.37) = 0.136% kept QG2 VAL 40 - HB ILE 68 7.17 +/- 1.24 6.130% * 0.0401% (0.19 1.0 0.02 0.02) = 0.005% QD1 LEU 9 - HB ILE 68 12.69 +/- 4.44 1.999% * 0.1041% (0.50 1.0 0.02 0.02) = 0.004% QD2 LEU 9 - HB ILE 68 13.47 +/- 4.40 1.411% * 0.0721% (0.35 1.0 0.02 0.02) = 0.002% 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 = 2.94, residual support = 53.4: O QD2 LEU 43 - HB3 LEU 43 2.61 +/- 0.49 51.175% * 56.2177% (0.54 10.0 2.47 53.38) = 57.371% kept O QD2 LEU 43 - HB2 LEU 43 2.63 +/- 0.32 48.825% * 43.7823% (0.42 10.0 3.56 53.38) = 42.629% 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 = 0.246, support = 3.1, residual support = 35.3: O QG2 ILE 68 - HB ILE 68 2.11 +/- 0.02 62.906% * 37.3812% (0.17 10.0 1.00 2.59 41.38) = 67.368% kept QD2 LEU 43 - HB ILE 68 3.76 +/- 1.15 23.592% * 29.0943% (0.58 1.0 1.00 4.48 33.47) = 19.664% kept T QD2 LEU 74 - HB ILE 68 7.87 +/- 3.11 13.502% * 33.5246% (0.15 1.0 10.00 3.63 6.22) = 12.967% 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 = 5.61, residual support = 28.3: T QD1 LEU 43 - HB ILE 68 3.00 +/- 0.92 79.911% * 51.5892% (0.18 10.00 6.49 33.47) = 80.913% kept T QD1 LEU 74 - HB ILE 68 8.35 +/- 2.65 20.089% * 48.4108% (0.18 10.00 1.88 6.22) = 19.087% 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 = 5.85, residual support = 81.9: O HN ILE 29 - HB ILE 29 3.06 +/- 0.63 78.562% * 96.9283% (0.25 10.0 5.89 82.53) = 99.143% kept HN ILE 29 - HB2 LEU 23 6.20 +/- 1.98 21.438% * 3.0717% (0.10 1.0 1.65 11.29) = 0.857% 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): 10 chemical-shift based assignments, quality = 0.398, support = 1.12, residual support = 2.35: HB3 GLU- 50 - HB2 LEU 23 7.41 +/- 3.97 23.622% * 34.8237% (0.48 1.09 1.64) = 42.993% kept HB ILE 48 - HB ILE 29 7.41 +/- 3.06 19.101% * 29.1056% (0.34 1.28 3.35) = 29.057% kept HB3 GLU- 50 - HB ILE 29 7.25 +/- 3.02 17.132% * 26.1727% (0.34 1.15 2.73) = 23.435% kept HB2 GLN 16 - HB ILE 29 10.34 +/- 4.05 12.415% * 5.3171% (0.28 0.28 0.10) = 3.450% kept HB2 GLN 16 - HB2 LEU 23 12.39 +/- 4.34 4.145% * 3.5965% (0.40 0.14 3.41) = 0.779% kept HB ILE 48 - HB2 LEU 23 10.30 +/- 2.32 5.824% * 0.6411% (0.48 0.02 0.02) = 0.195% kept HB VAL 94 - HB2 LEU 23 15.47 +/- 3.53 8.605% * 0.1072% (0.08 0.02 0.02) = 0.048% HB2 HIS+ 7 - HB2 LEU 23 16.50 +/- 6.71 6.959% * 0.0940% (0.07 0.02 0.02) = 0.034% HB2 HIS+ 7 - HB ILE 29 15.77 +/- 4.99 1.189% * 0.0664% (0.05 0.02 0.02) = 0.004% HB VAL 94 - HB ILE 29 13.98 +/- 1.96 1.007% * 0.0758% (0.06 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.02 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 = 3.44, residual support = 33.1: O HN ASP- 82 - HB3 ASP- 82 2.98 +/- 0.49 95.697% * 99.8911% (0.16 10.0 3.44 33.10) = 99.998% kept HD22 ASN 119 - HB3 ASP- 82 17.11 +/- 6.34 3.001% * 0.0545% (0.09 1.0 0.02 0.02) = 0.002% HN VAL 65 - HB3 ASP- 82 23.30 +/- 6.60 1.301% * 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 = 3.64, residual support = 33.1: O HN ASP- 82 - HB2 ASP- 82 2.67 +/- 0.59 97.196% * 99.5656% (0.09 10.0 3.64 33.10) = 99.994% kept HD22 ASN 119 - HB2 ASP- 82 16.78 +/- 6.02 2.291% * 0.2172% (0.20 1.0 0.02 0.02) = 0.005% HN VAL 65 - HB2 ASP- 82 22.85 +/- 6.05 0.513% * 0.2172% (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 1727 (4.22, 2.65, 41.19 ppm): 19 chemical-shift based assignments, quality = 0.0531, support = 3.0, residual support = 33.1: O HA ASP- 82 - HB3 ASP- 82 2.60 +/- 0.24 82.640% * 96.3367% (0.05 10.0 3.00 33.10) = 99.961% kept HA GLU- 109 - HB3 ASP- 82 15.80 +/- 4.97 4.178% * 0.1767% (0.10 1.0 0.02 0.02) = 0.009% HA VAL 73 - HB3 ASP- 82 11.06 +/- 3.08 4.860% * 0.1134% (0.06 1.0 0.02 0.02) = 0.007% HA LYS+ 110 - HB3 ASP- 82 16.64 +/- 4.37 1.045% * 0.3012% (0.17 1.0 0.02 0.02) = 0.004% HA ASN 89 - HB3 ASP- 82 13.34 +/- 1.93 0.883% * 0.2902% (0.16 1.0 0.02 0.02) = 0.003% HA HIS+ 8 - HB3 ASP- 82 25.33 +/- 6.75 1.041% * 0.2266% (0.12 1.0 0.02 0.02) = 0.003% HA ALA 42 - HB3 ASP- 82 24.03 +/- 4.64 0.618% * 0.3059% (0.17 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HB3 ASP- 82 17.45 +/- 4.04 0.483% * 0.2881% (0.16 1.0 0.02 0.02) = 0.002% HA SER 49 - HB3 ASP- 82 22.19 +/- 5.44 0.447% * 0.2799% (0.15 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HB3 ASP- 82 15.87 +/- 5.98 1.149% * 0.1065% (0.06 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HB3 ASP- 82 23.05 +/- 5.56 0.403% * 0.2953% (0.16 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HB3 ASP- 82 24.45 +/- 5.02 0.250% * 0.2881% (0.16 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HB3 ASP- 82 23.98 +/- 6.19 0.211% * 0.2607% (0.14 1.0 0.02 0.02) = 0.001% HA ALA 11 - HB3 ASP- 82 25.44 +/- 4.95 0.228% * 0.2385% (0.13 1.0 0.02 0.02) = 0.001% HB3 HIS+ 14 - HB3 ASP- 82 22.00 +/- 5.01 0.244% * 0.2019% (0.11 1.0 0.02 0.02) = 0.001% HA PRO 59 - HB3 ASP- 82 22.30 +/- 5.03 0.249% * 0.1171% (0.06 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HB3 ASP- 82 25.77 +/- 7.35 0.373% * 0.0695% (0.04 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 ASP- 82 17.33 +/- 3.23 0.416% * 0.0482% (0.03 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 ASP- 82 21.62 +/- 4.19 0.281% * 0.0554% (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 1728 (4.21, 2.17, 41.22 ppm): 17 chemical-shift based assignments, quality = 0.211, support = 3.19, residual support = 33.1: O HA ASP- 82 - HB2 ASP- 82 2.94 +/- 0.17 79.807% * 98.8966% (0.21 10.0 3.19 33.10) = 99.985% kept HA VAL 73 - HB2 ASP- 82 10.48 +/- 2.96 8.915% * 0.0331% (0.07 1.0 0.02 0.02) = 0.004% HA GLU- 109 - HB2 ASP- 82 15.23 +/- 4.69 2.588% * 0.1138% (0.24 1.0 0.02 0.02) = 0.004% HA ASN 89 - HB2 ASP- 82 12.79 +/- 1.99 1.335% * 0.1073% (0.23 1.0 0.02 0.02) = 0.002% HA LYS+ 110 - HB2 ASP- 82 16.13 +/- 4.18 1.048% * 0.0871% (0.19 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HB2 ASP- 82 24.23 +/- 6.34 0.829% * 0.0692% (0.15 1.0 0.02 0.02) = 0.001% HB3 HIS+ 14 - HB2 ASP- 82 21.57 +/- 4.92 0.416% * 0.1138% (0.24 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HB2 ASP- 82 16.90 +/- 4.04 1.060% * 0.0428% (0.09 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HB2 ASP- 82 22.66 +/- 5.43 0.454% * 0.0913% (0.19 1.0 0.02 0.02) = 0.001% HA MET 126 - HB2 ASP- 82 18.46 +/- 5.97 0.931% * 0.0389% (0.08 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB2 ASP- 82 23.65 +/- 4.46 0.420% * 0.0828% (0.18 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HB2 ASP- 82 24.04 +/- 5.26 0.257% * 0.0952% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB2 ASP- 82 25.03 +/- 5.27 0.210% * 0.1100% (0.23 1.0 0.02 0.02) = 0.000% HA SER 49 - HB2 ASP- 82 21.78 +/- 5.34 0.552% * 0.0389% (0.08 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HB2 ASP- 82 24.97 +/- 6.61 0.584% * 0.0226% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB2 ASP- 82 23.77 +/- 6.14 0.310% * 0.0317% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 ASP- 82 21.23 +/- 4.03 0.285% * 0.0250% (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 1730 (2.97, 1.92, 41.19 ppm): 6 chemical-shift based assignments, quality = 0.825, support = 3.36, residual support = 27.1: HB2 PHE 21 - HB ILE 29 3.59 +/- 1.67 60.106% * 78.2796% (0.88 3.61 30.52) = 86.507% kept HA1 GLY 58 - HB ILE 29 7.76 +/- 3.99 35.772% * 20.4813% (0.48 1.74 5.51) = 13.471% kept HE3 LYS+ 113 - HB ILE 29 19.58 +/- 6.43 1.075% * 0.3633% (0.74 0.02 0.02) = 0.007% HE3 LYS+ 55 - HB ILE 29 13.74 +/- 3.07 1.456% * 0.2288% (0.46 0.02 0.02) = 0.006% HE2 LYS+ 117 - HB ILE 29 19.43 +/- 5.25 0.919% * 0.3483% (0.71 0.02 0.02) = 0.006% HB3 ASN 76 - HB ILE 29 18.35 +/- 4.17 0.671% * 0.2988% (0.61 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1732 (2.65, 2.17, 41.24 ppm): 4 chemical-shift based assignments, quality = 0.23, support = 3.19, residual support = 33.1: O HB3 ASP- 82 - HB2 ASP- 82 1.75 +/- 0.00 99.554% * 99.8003% (0.23 10.0 3.19 33.10) = 100.000% kept HA1 GLY 58 - HB2 ASP- 82 20.57 +/- 4.79 0.132% * 0.1246% (0.29 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HB2 ASP- 82 16.93 +/- 5.25 0.255% * 0.0559% (0.13 1.0 0.02 0.02) = 0.000% HB2 HIS+ 6 - HB2 ASP- 82 26.61 +/- 7.08 0.059% * 0.0192% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.17, 2.65, 41.23 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 3.19, residual support = 33.1: O T HB2 ASP- 82 - HB3 ASP- 82 1.75 +/- 0.00 90.610% * 99.1195% (0.25 10.0 10.00 3.19 33.10) = 99.995% kept HB3 LYS+ 78 - HB3 ASP- 82 7.34 +/- 2.52 4.758% * 0.0291% (0.07 1.0 1.00 0.02 1.20) = 0.002% HB3 GLU- 75 - HB3 ASP- 82 9.67 +/- 2.99 2.064% * 0.0427% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 102 - HB3 ASP- 82 13.77 +/- 3.66 0.632% * 0.1011% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 104 - HB3 ASP- 82 12.45 +/- 2.82 0.456% * 0.0839% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HB3 ASP- 82 21.00 +/- 4.81 0.119% * 0.2961% (0.07 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 82 12.21 +/- 2.03 0.353% * 0.0909% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 82 18.94 +/- 6.54 0.587% * 0.0291% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 ASP- 82 19.67 +/- 3.81 0.121% * 0.1039% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HB3 ASP- 82 19.41 +/- 3.74 0.131% * 0.0875% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 ASP- 82 18.24 +/- 4.21 0.169% * 0.0162% (0.04 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 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 = 0.863, support = 5.25, residual support = 82.5: O QG2 ILE 29 - HB ILE 29 2.10 +/- 0.01 58.053% * 52.0286% (0.89 10.0 5.09 82.53) = 66.758% kept O HG12 ILE 29 - HB ILE 29 2.62 +/- 0.25 31.518% * 47.7093% (0.81 10.0 5.58 82.53) = 33.234% kept HG12 ILE 68 - HB ILE 29 8.06 +/- 2.33 2.556% * 0.0520% (0.89 1.0 0.02 0.02) = 0.003% QD1 LEU 17 - HB ILE 29 10.07 +/- 3.31 3.326% * 0.0289% (0.49 1.0 0.02 0.12) = 0.002% QG2 VAL 62 - HB ILE 29 9.61 +/- 2.25 1.215% * 0.0493% (0.84 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB ILE 29 11.09 +/- 3.06 0.846% * 0.0388% (0.66 1.0 0.02 0.02) = 0.001% HG3 LYS+ 63 - HB ILE 29 14.68 +/- 3.38 0.307% * 0.0545% (0.93 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB ILE 29 9.34 +/- 2.67 1.816% * 0.0074% (0.13 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 29 13.25 +/- 2.65 0.363% * 0.0311% (0.53 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 = 4.97, residual support = 15.8: T HG LEU 74 - HB ILE 100 5.69 +/- 2.09 100.000% *100.0000% (0.13 10.00 4.97 15.76) = 100.000% kept Distance limit 5.50 A violated in 6 structures by 1.00 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): 5 chemical-shift based assignments, quality = 0.538, support = 2.31, residual support = 24.8: O HA ASP- 25 - HB3 ASP- 25 2.83 +/- 0.26 92.301% * 99.7274% (0.54 10.0 2.31 24.79) = 99.994% kept HA LEU 9 - HB3 ASP- 25 16.96 +/- 6.31 3.443% * 0.0806% (0.43 1.0 0.02 0.02) = 0.003% HA HIS+ 6 - HB3 ASP- 25 19.97 +/- 8.17 1.408% * 0.1117% (0.60 1.0 0.02 0.02) = 0.002% HA ASN 89 - HB3 ASP- 25 16.60 +/- 4.60 2.497% * 0.0585% (0.32 1.0 0.02 0.02) = 0.002% HA LYS+ 72 - HB3 ASP- 25 21.58 +/- 3.50 0.351% * 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 1751 (4.60, 2.62, 40.12 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 2.31, residual support = 24.8: O HA ASP- 25 - HB2 ASP- 25 2.79 +/- 0.19 93.913% * 99.7282% (0.62 10.0 2.31 24.79) = 99.994% kept HA LEU 9 - HB2 ASP- 25 17.12 +/- 6.36 3.161% * 0.0778% (0.49 1.0 0.02 0.02) = 0.003% HA HIS+ 6 - HB2 ASP- 25 19.89 +/- 8.42 1.600% * 0.1299% (0.81 1.0 0.02 0.02) = 0.002% HA ASN 89 - HB2 ASP- 25 16.92 +/- 4.51 1.326% * 0.0641% (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 = 24.8: O T HB2 ASP- 25 - HB3 ASP- 25 1.75 +/- 0.00 97.566% * 99.5899% (0.42 10.0 10.00 2.00 24.79) = 99.997% kept HA1 GLY 58 - HB3 ASP- 25 11.60 +/- 3.99 1.751% * 0.1448% (0.61 1.0 1.00 0.02 0.02) = 0.003% HB3 ASP- 82 - HB3 ASP- 25 22.55 +/- 6.13 0.304% * 0.1211% (0.51 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HB3 ASP- 25 13.77 +/- 2.33 0.262% * 0.1053% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 25 25.48 +/- 5.23 0.117% * 0.0390% (0.16 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 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 = 24.8: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 96.550% * 98.4826% (0.31 10.0 10.00 2.00 24.79) = 99.976% kept T HA1 GLY 58 - HB2 ASP- 25 11.56 +/- 4.28 2.611% * 0.8466% (0.27 1.0 10.00 0.02 0.02) = 0.023% HA VAL 47 - HB2 ASP- 25 13.57 +/- 2.91 0.364% * 0.1405% (0.44 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 81 - HB2 ASP- 25 27.14 +/- 6.55 0.157% * 0.1635% (0.51 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 20.85 +/- 6.72 0.183% * 0.1187% (0.37 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 24.47 +/- 5.68 0.075% * 0.1187% (0.37 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 22.60 +/- 3.14 0.060% * 0.1294% (0.41 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 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): 8 chemical-shift based assignments, quality = 0.249, support = 0.705, residual support = 2.36: QG2 ILE 29 - HB3 ASN 15 9.95 +/- 5.04 21.637% * 33.6478% (0.31 0.72 0.81) = 38.762% kept QD1 LEU 17 - HB3 ASN 15 6.95 +/- 1.72 30.902% * 17.2248% (0.15 0.74 6.52) = 28.340% kept HG12 ILE 29 - HB3 ASN 15 11.81 +/- 6.23 14.434% * 32.2839% (0.27 0.77 0.81) = 24.810% kept HG LEU 74 - HB3 ASN 15 12.45 +/- 4.03 9.959% * 13.5195% (0.24 0.36 0.02) = 7.169% kept HG12 ILE 68 - HB3 ASN 15 11.72 +/- 2.44 8.064% * 0.9363% (0.31 0.02 0.02) = 0.402% kept QG1 VAL 105 - HB3 ASN 15 12.17 +/- 3.61 9.915% * 0.5082% (0.17 0.02 0.02) = 0.268% kept QG2 VAL 62 - HB3 ASN 15 15.18 +/- 3.17 3.207% * 0.8720% (0.28 0.02 0.02) = 0.149% kept HG3 LYS+ 63 - HB3 ASN 15 21.41 +/- 4.13 1.881% * 1.0075% (0.33 0.02 0.02) = 0.101% kept Distance limit 5.50 A violated in 3 structures by 0.64 A, kept. Peak 1760 (2.99, 2.76, 39.84 ppm): 6 chemical-shift based assignments, quality = 0.663, support = 0.02, residual support = 0.02: T HA1 GLY 58 - HB3 ASN 15 15.04 +/- 5.72 15.236% * 53.5852% (0.50 10.00 0.02 0.02) = 52.861% kept HB2 PHE 21 - HB3 ASN 15 10.99 +/- 5.22 33.172% * 6.3917% (0.60 1.00 0.02 0.02) = 13.728% kept HB3 ASN 76 - HB3 ASN 15 17.70 +/- 4.99 14.833% * 10.3295% (0.97 1.00 0.02 0.02) = 9.920% kept HE3 LYS+ 113 - HB3 ASN 15 21.06 +/- 6.30 13.644% * 9.4509% (0.89 1.00 0.02 0.02) = 8.349% kept HE3 LYS+ 55 - HB3 ASN 15 19.96 +/- 4.73 11.440% * 10.5148% (0.99 1.00 0.02 0.02) = 7.788% kept HE2 LYS+ 117 - HB3 ASN 15 21.78 +/- 5.79 11.675% * 9.7279% (0.91 1.00 0.02 0.02) = 7.354% kept Distance limit 5.50 A violated in 12 structures by 3.30 A, kept. Not enough support, support cutoff is 0.24 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): 12 chemical-shift based assignments, quality = 0.499, support = 6.2, residual support = 56.0: HN SER 49 - HB ILE 48 3.62 +/- 0.50 71.270% * 83.9105% (0.50 6.32 56.98) = 97.696% kept HN LEU 67 - HB ILE 48 7.73 +/- 1.38 9.993% * 13.6181% (0.67 0.76 15.26) = 2.223% kept HN GLY 58 - HB ILE 48 8.14 +/- 1.17 8.510% * 0.3227% (0.60 0.02 0.02) = 0.045% HN ASP- 115 - HB ILE 48 18.06 +/- 4.63 1.622% * 0.2952% (0.55 0.02 0.02) = 0.008% HN GLN 16 - HB ILE 48 15.79 +/- 3.92 2.398% * 0.1732% (0.32 0.02 0.02) = 0.007% HN MET 118 - HB ILE 48 18.83 +/- 3.57 0.971% * 0.3465% (0.65 0.02 0.02) = 0.005% HN THR 106 - HB ILE 48 18.20 +/- 2.77 0.824% * 0.3227% (0.60 0.02 0.02) = 0.004% HN GLU- 12 - HB ILE 48 19.43 +/- 3.31 0.657% * 0.3787% (0.71 0.02 0.02) = 0.004% HN LYS+ 81 - HB ILE 48 22.49 +/- 3.96 0.491% * 0.3566% (0.67 0.02 0.02) = 0.003% HN HIS+ 7 - HB ILE 48 19.07 +/- 4.25 0.812% * 0.1318% (0.25 0.02 0.02) = 0.002% HN VAL 105 - HB ILE 48 15.94 +/- 2.88 1.478% * 0.0677% (0.13 0.02 0.02) = 0.002% HN VAL 94 - HB ILE 48 16.77 +/- 2.03 0.974% * 0.0765% (0.14 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): 24 chemical-shift based assignments, quality = 0.109, support = 1.7, residual support = 9.89: O HN ASN 119 - HB2 ASN 119 3.27 +/- 0.59 22.194% * 42.6184% (0.12 10.0 1.53 10.32) = 53.682% kept O HN ASN 119 - HB3 ASN 119 3.32 +/- 0.49 17.349% * 39.6202% (0.09 10.0 1.95 10.32) = 39.013% kept HN LYS+ 120 - HB2 ASN 119 3.56 +/- 1.04 21.182% * 2.8081% (0.07 1.0 1.88 0.38) = 3.376% kept HN LYS+ 120 - HB3 ASN 119 3.43 +/- 0.80 17.987% * 2.0718% (0.05 1.0 1.90 0.38) = 2.115% kept HN VAL 105 - HB3 ASN 89 6.36 +/- 0.97 2.976% * 7.5581% (0.35 1.0 0.96 18.83) = 1.277% kept HN VAL 94 - HB3 ASN 89 8.80 +/- 2.02 2.264% * 3.3367% (0.32 1.0 0.46 14.26) = 0.429% kept HN ALA 33 - HB3 ASN 89 11.98 +/- 4.44 1.792% * 0.3076% (0.67 1.0 0.02 0.02) = 0.031% HN LYS+ 117 - HB3 ASN 89 10.57 +/- 2.62 1.159% * 0.3244% (0.71 1.0 0.02 0.02) = 0.021% HN LYS+ 117 - HB2 ASN 119 7.41 +/- 1.83 4.466% * 0.0666% (0.15 1.0 0.02 0.02) = 0.017% HN GLU- 45 - HB3 ASN 89 15.64 +/- 3.33 0.940% * 0.2361% (0.51 1.0 0.02 0.02) = 0.013% HN LYS+ 117 - HB3 ASN 119 7.58 +/- 1.49 2.942% * 0.0486% (0.11 1.0 0.02 0.02) = 0.008% HN ASN 119 - HB3 ASN 89 12.92 +/- 2.56 0.398% * 0.2716% (0.59 1.0 0.02 0.02) = 0.006% HN LYS+ 120 - HB3 ASN 89 13.39 +/- 2.69 0.344% * 0.1458% (0.32 1.0 0.02 0.02) = 0.003% HN ALA 11 - HB3 ASN 89 18.83 +/- 4.89 0.127% * 0.2103% (0.46 1.0 0.02 0.02) = 0.002% HN ALA 11 - HB2 ASN 119 22.93 +/- 8.48 0.610% * 0.0432% (0.09 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB2 ASN 119 15.22 +/- 3.88 0.575% * 0.0325% (0.07 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 ASN 119 14.96 +/- 3.70 0.610% * 0.0237% (0.05 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB3 ASN 119 22.92 +/- 8.09 0.458% * 0.0315% (0.07 1.0 0.02 0.02) = 0.001% HN ALA 33 - HB3 ASN 119 19.51 +/- 5.40 0.297% * 0.0461% (0.10 1.0 0.02 0.02) = 0.001% HN ALA 33 - HB2 ASN 119 19.90 +/- 5.23 0.213% * 0.0631% (0.14 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB2 ASN 119 15.74 +/- 3.56 0.373% * 0.0299% (0.07 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB2 ASN 119 20.50 +/- 5.33 0.217% * 0.0485% (0.11 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB3 ASN 119 20.28 +/- 5.30 0.233% * 0.0354% (0.08 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 ASN 119 15.48 +/- 3.44 0.295% * 0.0218% (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 1768 (7.64, 2.80, 38.93 ppm): 12 chemical-shift based assignments, quality = 0.316, support = 0.02, residual support = 0.02: HE22 GLN 16 - HB3 ASN 89 12.63 +/- 3.88 14.749% * 33.3827% (0.48 0.02 0.02) = 46.898% kept HD21 ASN 57 - HB3 ASN 89 15.86 +/- 4.29 7.566% * 22.3771% (0.33 0.02 0.02) = 16.126% kept HN TYR 83 - HB3 ASN 89 11.23 +/- 2.70 15.596% * 9.0978% (0.13 0.02 0.02) = 13.515% kept HE22 GLN 16 - HB2 ASN 119 18.64 +/- 7.32 9.512% * 6.8482% (0.10 0.02 0.02) = 6.205% kept HN ASP- 25 - HB3 ASN 89 14.91 +/- 4.38 8.585% * 7.0933% (0.10 0.02 0.02) = 5.800% kept HE22 GLN 16 - HB3 ASN 119 18.46 +/- 7.23 6.771% * 6.1656% (0.09 0.02 0.02) = 3.976% kept HN TYR 83 - HB2 ASN 119 14.20 +/- 5.33 12.032% * 1.8664% (0.03 0.02 0.02) = 2.139% kept HN TYR 83 - HB3 ASN 119 14.20 +/- 5.36 12.440% * 1.6803% (0.02 0.02 0.02) = 1.991% kept HD21 ASN 57 - HB3 ASN 119 22.75 +/- 5.84 3.486% * 4.1329% (0.06 0.02 0.02) = 1.372% kept HD21 ASN 57 - HB2 ASN 119 23.18 +/- 5.58 2.496% * 4.5905% (0.07 0.02 0.02) = 1.091% kept HN ASP- 25 - HB3 ASN 119 19.34 +/- 5.42 3.689% * 1.3101% (0.02 0.02 0.02) = 0.460% kept HN ASP- 25 - HB2 ASN 119 19.64 +/- 5.40 3.078% * 1.4551% (0.02 0.02 0.02) = 0.427% kept Distance limit 5.50 A violated in 10 structures by 1.88 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1769 (7.07, 2.33, 39.09 ppm): 3 chemical-shift based assignments, quality = 0.304, support = 3.73, residual support = 70.4: O QD TYR 83 - HB2 TYR 83 2.49 +/- 0.16 93.528% * 99.8922% (0.30 10.0 3.73 70.42) = 99.997% kept HE21 GLN 16 - HB2 TYR 83 16.95 +/- 5.13 2.297% * 0.0823% (0.25 1.0 0.02 0.02) = 0.002% QE PHE 21 - HB2 TYR 83 14.12 +/- 4.59 4.175% * 0.0255% (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 1770 (6.89, 2.79, 38.95 ppm): 9 chemical-shift based assignments, quality = 0.165, support = 1.63, residual support = 10.3: O HD21 ASN 119 - HB2 ASN 119 2.65 +/- 0.52 55.209% * 60.9125% (0.19 10.0 1.48 10.32) = 76.050% kept O HD21 ASN 119 - HB3 ASN 119 3.29 +/- 0.54 32.827% * 31.9933% (0.07 10.0 2.13 10.32) = 23.750% kept HD22 ASN 15 - HB3 ASN 89 14.39 +/- 5.13 0.946% * 6.1643% (0.79 1.0 0.37 0.02) = 0.132% kept QD PHE 21 - HB3 ASN 89 10.23 +/- 4.11 7.165% * 0.3619% (0.85 1.0 0.02 0.02) = 0.059% HD21 ASN 119 - HB3 ASN 89 14.30 +/- 2.75 0.704% * 0.3132% (0.73 1.0 0.02 0.02) = 0.005% HD22 ASN 15 - HB2 ASN 119 20.90 +/- 7.10 0.979% * 0.0884% (0.21 1.0 0.02 0.02) = 0.002% QD PHE 21 - HB2 ASN 119 15.60 +/- 3.38 0.529% * 0.0951% (0.22 1.0 0.02 0.02) = 0.001% HD22 ASN 15 - HB3 ASN 119 20.58 +/- 7.34 1.087% * 0.0344% (0.08 1.0 0.02 0.02) = 0.001% QD PHE 21 - HB3 ASN 119 15.38 +/- 3.33 0.553% * 0.0370% (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 1771 (4.72, 2.80, 38.92 ppm): 21 chemical-shift based assignments, quality = 0.25, support = 4.29, residual support = 11.8: O HA ASN 89 - HB3 ASN 89 2.59 +/- 0.29 61.456% * 97.7049% (0.25 10.0 4.29 11.79) = 99.764% kept HA MET 118 - HB2 ASN 119 5.04 +/- 0.67 10.971% * 1.0468% (0.03 1.0 1.60 4.21) = 0.191% kept HA2 GLY 30 - HB3 ASN 89 10.54 +/- 4.04 5.073% * 0.2575% (0.66 1.0 0.02 0.02) = 0.022% HA PRO 31 - HB3 ASN 89 10.88 +/- 4.24 3.151% * 0.3076% (0.79 1.0 0.02 0.25) = 0.016% HA VAL 40 - HB3 ASN 89 15.44 +/- 3.78 1.968% * 0.0476% (0.12 1.0 0.02 0.02) = 0.002% HA MET 118 - HB3 ASN 89 12.67 +/- 3.15 1.264% * 0.0610% (0.16 1.0 0.02 0.02) = 0.001% HA HIS+ 7 - HB3 ASN 89 20.46 +/- 5.31 0.331% * 0.1994% (0.51 1.0 0.02 0.02) = 0.001% HA MET 118 - HB3 ASN 119 5.09 +/- 0.50 9.546% * 0.0063% (0.02 1.0 0.02 4.21) = 0.001% HA PRO 31 - HB2 ASN 119 18.26 +/- 4.62 0.690% * 0.0660% (0.17 1.0 0.02 0.02) = 0.001% HA2 GLY 30 - HB2 ASN 119 18.01 +/- 4.06 0.540% * 0.0552% (0.14 1.0 0.02 0.02) = 0.000% HA PRO 31 - HB3 ASN 119 17.93 +/- 4.82 0.719% * 0.0316% (0.08 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB3 ASN 119 17.60 +/- 4.37 0.639% * 0.0265% (0.07 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 ASN 119 13.92 +/- 2.17 0.543% * 0.0210% (0.05 1.0 0.02 0.02) = 0.000% HA HIS+ 5 - HB3 ASN 89 22.12 +/- 5.06 0.160% * 0.0610% (0.16 1.0 0.02 0.02) = 0.000% HA HIS+ 7 - HB2 ASN 119 24.46 +/- 6.85 0.220% * 0.0428% (0.11 1.0 0.02 0.02) = 0.000% HA VAL 40 - HB2 ASN 119 20.33 +/- 6.74 0.910% * 0.0102% (0.03 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 ASN 119 13.64 +/- 2.09 0.542% * 0.0100% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 40 - HB3 ASN 119 20.17 +/- 6.62 0.892% * 0.0049% (0.01 1.0 0.02 0.02) = 0.000% HA HIS+ 7 - HB3 ASN 119 24.46 +/- 6.84 0.187% * 0.0205% (0.05 1.0 0.02 0.02) = 0.000% HA HIS+ 5 - HB2 ASN 119 25.89 +/- 5.55 0.097% * 0.0131% (0.03 1.0 0.02 0.02) = 0.000% HA HIS+ 5 - HB3 ASN 119 25.87 +/- 5.88 0.099% * 0.0063% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.98 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 99.152% * 99.9666% (0.33 10.0 10.00 3.00 70.42) = 100.000% kept HA ASN 89 - HB2 TYR 83 10.06 +/- 2.38 0.848% * 0.0334% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.46 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): 7 chemical-shift based assignments, quality = 0.36, support = 3.0, residual support = 70.4: O HB2 TYR 83 - HB3 TYR 83 1.75 +/- 0.00 97.589% * 99.6871% (0.36 10.0 3.00 70.42) = 99.999% kept HB2 CYS 121 - HB3 TYR 83 12.78 +/- 5.20 1.279% * 0.0382% (0.14 1.0 0.02 0.28) = 0.001% HB3 PRO 86 - HB3 TYR 83 10.81 +/- 1.56 0.547% * 0.0495% (0.18 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HB3 TYR 83 20.00 +/- 4.43 0.162% * 0.0617% (0.22 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 TYR 83 18.47 +/- 4.12 0.140% * 0.0585% (0.21 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HB3 TYR 83 23.98 +/- 5.46 0.063% * 0.0849% (0.31 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 TYR 83 21.52 +/- 5.97 0.220% * 0.0201% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.32 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 = 0.617, support = 5.64, residual support = 149.7: O T QD1 ILE 48 - HB ILE 48 2.71 +/- 0.33 31.168% * 42.5895% (0.70 10.0 10.00 6.05 149.75) = 41.744% kept O HG12 ILE 48 - HB ILE 48 2.75 +/- 0.28 29.975% * 42.5895% (0.70 10.0 1.00 5.09 149.75) = 40.145% kept O HG13 ILE 48 - HB ILE 48 2.49 +/- 0.26 38.857% * 14.8211% (0.24 10.0 1.00 5.91 149.75) = 18.111% 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 = 0.537, support = 5.9, residual support = 144.3: O HN ILE 48 - HB ILE 48 2.69 +/- 0.55 59.508% * 79.7862% (0.53 10.0 5.97 149.75) = 95.807% kept HN VAL 47 - HB ILE 48 5.02 +/- 0.80 10.370% * 19.9355% (0.62 1.0 4.29 19.36) = 4.172% kept HZ2 TRP 51 - HB ILE 48 9.66 +/- 3.21 15.307% * 0.0323% (0.22 1.0 0.02 2.32) = 0.010% HZ PHE 34 - HB ILE 48 10.97 +/- 2.69 7.678% * 0.0323% (0.22 1.0 0.02 0.02) = 0.005% QE PHE 34 - HB ILE 48 10.08 +/- 2.25 5.164% * 0.0323% (0.22 1.0 0.02 0.02) = 0.003% QD PHE 34 - HB ILE 48 11.28 +/- 2.38 1.682% * 0.0843% (0.56 1.0 0.02 0.02) = 0.003% HN ARG+ 84 - HB ILE 48 19.69 +/- 3.68 0.290% * 0.0970% (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): 11 chemical-shift based assignments, quality = 0.436, support = 6.82, residual support = 149.7: O QG2 ILE 48 - HB ILE 48 2.11 +/- 0.01 69.217% * 99.1526% (0.44 10.0 6.82 149.75) = 99.972% kept QD1 ILE 68 - HB ILE 48 7.14 +/- 2.16 4.396% * 0.1365% (0.60 1.0 0.02 0.02) = 0.009% HG2 PRO 59 - HB ILE 48 9.01 +/- 2.52 12.796% * 0.0401% (0.18 1.0 0.02 0.02) = 0.007% HG LEU 67 - HB ILE 48 7.35 +/- 2.26 7.790% * 0.0360% (0.16 1.0 0.02 15.26) = 0.004% QG2 ILE 101 - HB ILE 48 11.64 +/- 2.91 1.460% * 0.0817% (0.36 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HB ILE 48 10.71 +/- 2.12 0.771% * 0.1440% (0.63 1.0 0.02 0.02) = 0.002% HG3 LYS+ 66 - HB ILE 48 9.23 +/- 1.61 1.110% * 0.0934% (0.41 1.0 0.02 0.02) = 0.002% QD1 LEU 9 - HB ILE 48 13.97 +/- 3.90 0.641% * 0.1156% (0.51 1.0 0.02 0.02) = 0.001% QD2 LEU 9 - HB ILE 48 14.67 +/- 4.21 0.524% * 0.1365% (0.60 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB ILE 48 12.62 +/- 3.00 0.916% * 0.0233% (0.10 1.0 0.02 0.10) = 0.000% HB2 LEU 9 - HB ILE 48 17.32 +/- 4.64 0.377% * 0.0401% (0.18 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): 17 chemical-shift based assignments, quality = 0.283, support = 1.9, residual support = 21.0: HA VAL 65 - HG3 GLU- 64 4.28 +/- 0.59 49.617% * 75.6374% (0.29 2.00 22.30) = 94.017% kept HA GLU- 56 - HG3 GLU- 64 13.38 +/- 4.73 19.678% * 6.1190% (0.16 0.28 0.12) = 3.017% kept HD3 PRO 59 - HG3 GLU- 64 9.25 +/- 2.12 9.523% * 11.5781% (0.29 0.31 0.26) = 2.762% kept HA PRO 52 - HG3 GLU- 64 15.46 +/- 3.12 2.121% * 0.7572% (0.29 0.02 0.02) = 0.040% HA GLU- 75 - HG3 GLU- 64 18.70 +/- 6.13 2.289% * 0.6076% (0.23 0.02 0.02) = 0.035% HA PRO 59 - HG3 GLU- 64 8.76 +/- 2.10 9.123% * 0.1502% (0.06 0.02 0.26) = 0.034% HA ALA 91 - HG3 GLU- 64 22.19 +/- 4.15 0.902% * 0.7521% (0.29 0.02 0.02) = 0.017% HA ASN 89 - HG3 GLU- 64 18.86 +/- 3.32 0.914% * 0.6727% (0.26 0.02 0.02) = 0.015% HA ARG+ 84 - HG3 GLU- 64 22.83 +/- 5.34 0.754% * 0.7521% (0.29 0.02 0.02) = 0.014% HA VAL 73 - HG3 GLU- 64 18.50 +/- 3.95 0.914% * 0.4854% (0.18 0.02 0.02) = 0.011% HA SER 85 - HG3 GLU- 64 21.85 +/- 4.63 0.583% * 0.7572% (0.29 0.02 0.02) = 0.011% HA LEU 90 - HG3 GLU- 64 20.97 +/- 4.23 0.754% * 0.3694% (0.14 0.02 0.02) = 0.007% HA THR 106 - HG3 GLU- 64 22.06 +/- 4.51 0.504% * 0.4909% (0.19 0.02 0.02) = 0.006% HA HIS+ 4 - HG3 GLU- 64 21.22 +/- 7.14 0.905% * 0.2588% (0.10 0.02 0.02) = 0.006% HA2 GLY 114 - HG3 GLU- 64 23.96 +/- 4.93 0.381% * 0.3402% (0.13 0.02 0.02) = 0.003% HA PRO 104 - HG3 GLU- 64 19.46 +/- 3.78 0.721% * 0.1027% (0.04 0.02 0.02) = 0.002% HA LYS+ 108 - HG3 GLU- 64 25.05 +/- 5.03 0.318% * 0.1689% (0.06 0.02 0.02) = 0.001% 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): 14 chemical-shift based assignments, quality = 0.151, support = 1.22, residual support = 1.21: HB VAL 62 - HG3 GLU- 64 8.30 +/- 1.19 26.431% * 77.4536% (0.15 1.33 1.35) = 89.944% kept HB2 GLU- 45 - HG3 GLU- 64 12.22 +/- 3.34 12.825% * 14.5135% (0.16 0.24 0.02) = 8.178% kept HB2 LYS+ 44 - HG3 GLU- 64 12.39 +/- 2.58 10.966% * 1.1546% (0.04 0.08 0.02) = 0.556% kept HB3 GLU- 45 - HG3 GLU- 64 11.97 +/- 3.12 13.218% * 0.5510% (0.07 0.02 0.02) = 0.320% kept HB3 GLU- 75 - HG3 GLU- 64 18.92 +/- 5.21 5.724% * 0.8675% (0.11 0.02 0.02) = 0.218% kept HG3 PRO 86 - HG3 GLU- 64 21.03 +/- 3.86 3.989% * 1.1627% (0.15 0.02 0.02) = 0.204% kept HB3 GLU- 10 - HG3 GLU- 64 22.59 +/- 6.06 2.782% * 1.2291% (0.16 0.02 0.02) = 0.150% kept HB3 PRO 31 - HG3 GLU- 64 13.80 +/- 3.85 9.243% * 0.3065% (0.04 0.02 0.02) = 0.124% kept HG3 ARG+ 53 - HG3 GLU- 64 16.65 +/- 3.70 5.012% * 0.5053% (0.07 0.02 0.02) = 0.111% kept HB3 LYS+ 110 - HG3 GLU- 64 24.33 +/- 5.08 2.241% * 0.9393% (0.12 0.02 0.02) = 0.092% HB3 GLU- 107 - HG3 GLU- 64 24.68 +/- 5.15 1.554% * 0.7455% (0.10 0.02 0.02) = 0.051% HB3 LYS+ 120 - HG3 GLU- 64 25.02 +/- 6.09 2.246% * 0.1896% (0.02 0.02 0.02) = 0.019% HB2 PRO 112 - HG3 GLU- 64 24.85 +/- 4.59 1.862% * 0.2153% (0.03 0.02 0.02) = 0.018% HB3 PRO 112 - HG3 GLU- 64 24.90 +/- 4.90 1.908% * 0.1663% (0.02 0.02 0.02) = 0.014% Distance limit 5.15 A violated in 14 structures by 2.11 A, kept. Not enough quality. Peak unassigned. 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): 24 chemical-shift based assignments, quality = 0.339, support = 4.06, residual support = 30.1: HN GLU- 18 - HG3 GLU- 18 4.02 +/- 0.67 35.896% * 69.0527% (0.34 4.13 30.73) = 98.106% kept HN HIS+ 4 - HG3 GLU- 18 17.76 +/- 5.54 1.288% * 25.0858% (0.65 0.77 0.02) = 1.279% kept HN HIS+ 4 - HG3 GLU- 54 19.11 +/- 9.39 2.733% * 3.4202% (0.14 0.49 0.02) = 0.370% kept HN HIS+ 4 - HG2 GLU- 56 18.82 +/-11.00 11.526% * 0.1461% (0.15 0.02 0.02) = 0.067% HN GLY 92 - HG3 GLU- 18 9.51 +/- 5.12 15.162% * 0.0929% (0.09 0.02 0.02) = 0.056% HN GLU- 10 - HG3 GLU- 18 15.64 +/- 5.49 1.566% * 0.4718% (0.47 0.02 0.02) = 0.029% HN GLU- 18 - HG3 GLU- 109 15.92 +/- 5.63 3.813% * 0.0918% (0.09 0.02 0.02) = 0.014% HN GLU- 10 - HG3 GLU- 54 19.88 +/- 5.76 2.890% * 0.1021% (0.10 0.02 0.02) = 0.012% HN GLU- 18 - HG3 GLU- 107 16.58 +/- 5.11 1.874% * 0.1363% (0.14 0.02 0.02) = 0.010% HN GLU- 10 - HG3 GLU- 109 24.58 +/- 7.28 1.570% * 0.1295% (0.13 0.02 0.02) = 0.008% HN GLU- 18 - HG2 GLU- 56 17.83 +/- 6.15 1.844% * 0.0752% (0.08 0.02 0.02) = 0.005% HN GLU- 10 - HG3 GLU- 75 20.63 +/- 5.26 1.622% * 0.0844% (0.08 0.02 0.02) = 0.005% HN GLU- 10 - HG3 GLU- 107 25.02 +/- 7.44 0.688% * 0.1924% (0.19 0.02 0.02) = 0.005% HN GLU- 18 - HG3 GLU- 54 18.12 +/- 5.22 1.633% * 0.0723% (0.07 0.02 0.02) = 0.005% HN GLY 92 - HG3 GLU- 107 13.13 +/- 2.20 3.023% * 0.0379% (0.04 0.02 0.02) = 0.005% HN GLU- 10 - HG2 GLU- 56 20.05 +/- 6.29 0.928% * 0.1061% (0.11 0.02 0.02) = 0.004% HN GLU- 18 - HG3 GLU- 75 14.45 +/- 3.34 1.603% * 0.0598% (0.06 0.02 0.02) = 0.004% HN HIS+ 4 - HG3 GLU- 109 25.20 +/- 8.04 0.493% * 0.1783% (0.18 0.02 0.02) = 0.003% HN HIS+ 4 - HG3 GLU- 75 22.07 +/- 5.91 0.654% * 0.1162% (0.12 0.02 0.02) = 0.003% HN GLY 92 - HG3 GLU- 75 12.35 +/- 4.14 4.506% * 0.0166% (0.02 0.02 0.02) = 0.003% HN GLY 92 - HG3 GLU- 109 13.96 +/- 3.64 2.578% * 0.0255% (0.03 0.02 0.02) = 0.003% HN HIS+ 4 - HG3 GLU- 107 26.33 +/- 6.92 0.241% * 0.2650% (0.27 0.02 0.02) = 0.003% HN GLY 92 - HG3 GLU- 54 20.50 +/- 6.47 1.137% * 0.0201% (0.02 0.02 0.02) = 0.001% HN GLY 92 - HG2 GLU- 56 20.61 +/- 5.75 0.730% * 0.0209% (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): 24 chemical-shift based assignments, quality = 0.395, support = 4.76, residual support = 31.9: HN GLU- 45 - HG3 GLU- 45 2.58 +/- 0.69 40.854% * 50.0882% (0.46 4.94 32.69) = 65.060% kept HN GLU- 45 - HG2 GLU- 45 2.75 +/- 0.74 37.746% * 26.8725% (0.26 4.71 32.69) = 32.250% kept HN SER 49 - HG3 GLU- 45 6.94 +/- 1.43 4.449% * 14.2807% (0.58 1.11 2.87) = 2.020% kept HN LEU 67 - HG3 GLU- 45 8.78 +/- 2.76 4.658% * 2.2507% (0.40 0.25 0.02) = 0.333% kept HN SER 49 - HG2 GLU- 45 7.44 +/- 1.43 2.294% * 3.5234% (0.33 0.49 2.87) = 0.257% kept HN LEU 67 - HG2 GLU- 45 9.03 +/- 2.44 2.783% * 0.4627% (0.23 0.09 0.02) = 0.041% HN VAL 105 - HG3 GLU- 45 17.28 +/- 4.66 1.405% * 0.2649% (0.60 0.02 0.02) = 0.012% HN VAL 94 - HG3 GLU- 45 17.73 +/- 4.15 0.854% * 0.2726% (0.61 0.02 0.02) = 0.007% HN VAL 105 - HG2 GLU- 45 17.50 +/- 4.79 1.237% * 0.1490% (0.34 0.02 0.02) = 0.006% HN VAL 94 - HG2 GLU- 45 17.91 +/- 4.32 0.592% * 0.1534% (0.35 0.02 0.02) = 0.003% HN GLY 58 - HG3 GLU- 45 13.20 +/- 2.09 0.363% * 0.2145% (0.48 0.02 0.02) = 0.002% HN GLY 58 - HG2 GLU- 45 13.42 +/- 2.38 0.371% * 0.1207% (0.27 0.02 0.02) = 0.001% HN MET 118 - HG3 GLU- 45 19.87 +/- 4.68 0.198% * 0.1911% (0.43 0.02 0.02) = 0.001% HN ALA 11 - HG3 GLU- 45 20.50 +/- 4.43 0.119% * 0.2257% (0.51 0.02 0.02) = 0.001% HN MET 118 - HG2 GLU- 45 20.03 +/- 4.92 0.206% * 0.1075% (0.24 0.02 0.02) = 0.001% HN LYS+ 117 - HG3 GLU- 45 18.78 +/- 4.83 0.250% * 0.0821% (0.19 0.02 0.02) = 0.001% HN THR 106 - HG3 GLU- 45 19.27 +/- 4.27 0.459% * 0.0400% (0.09 0.02 0.02) = 0.001% HN LYS+ 81 - HG3 GLU- 45 23.54 +/- 4.26 0.099% * 0.1791% (0.40 0.02 0.02) = 0.001% HN GLU- 12 - HG3 GLU- 45 21.45 +/- 4.12 0.117% * 0.1438% (0.32 0.02 0.02) = 0.001% HN ALA 11 - HG2 GLU- 45 20.69 +/- 4.85 0.119% * 0.1270% (0.29 0.02 0.02) = 0.000% HN LYS+ 117 - HG2 GLU- 45 19.01 +/- 5.03 0.250% * 0.0462% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 GLU- 45 23.66 +/- 4.28 0.091% * 0.1008% (0.23 0.02 0.02) = 0.000% HN GLU- 12 - HG2 GLU- 45 21.69 +/- 4.47 0.109% * 0.0809% (0.18 0.02 0.02) = 0.000% HN THR 106 - HG2 GLU- 45 19.46 +/- 4.22 0.375% * 0.0225% (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): 13 chemical-shift based assignments, quality = 0.4, support = 2.18, residual support = 7.26: HN GLY 58 - HG3 GLU- 56 4.33 +/- 1.14 53.094% * 50.1587% (0.40 2.43 9.53) = 75.800% kept HN SER 49 - HG3 GLU- 56 10.00 +/- 3.14 18.948% * 33.1892% (0.44 1.47 0.20) = 17.899% kept HN GLU- 45 - HG3 GLU- 56 13.89 +/- 4.15 15.580% * 13.9878% (0.22 1.25 0.02) = 6.203% kept HN LEU 67 - HG3 GLU- 56 14.40 +/- 2.24 2.687% * 0.3690% (0.36 0.02 0.02) = 0.028% HN VAL 105 - HG3 GLU- 56 18.41 +/- 5.81 1.835% * 0.3346% (0.33 0.02 0.02) = 0.017% HN MET 118 - HG3 GLU- 56 23.16 +/- 6.67 1.019% * 0.3849% (0.38 0.02 0.02) = 0.011% HN ALA 11 - HG3 GLU- 56 20.22 +/- 6.11 1.228% * 0.2609% (0.26 0.02 0.02) = 0.009% HN GLU- 12 - HG3 GLU- 56 20.37 +/- 5.80 1.007% * 0.3165% (0.31 0.02 0.02) = 0.009% HN VAL 94 - HG3 GLU- 56 20.06 +/- 4.42 0.874% * 0.3522% (0.34 0.02 0.02) = 0.009% HN LYS+ 81 - HG3 GLU- 56 24.76 +/- 5.83 0.561% * 0.3690% (0.36 0.02 0.02) = 0.006% HN THR 106 - HG3 GLU- 56 20.59 +/- 6.40 1.254% * 0.1149% (0.11 0.02 0.02) = 0.004% HN ASP- 115 - HG3 GLU- 56 21.76 +/- 7.07 1.004% * 0.0912% (0.09 0.02 0.02) = 0.003% HN LYS+ 117 - HG3 GLU- 56 21.97 +/- 6.34 0.910% * 0.0711% (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): 49 chemical-shift based assignments, quality = 0.354, support = 2.92, residual support = 12.3: O HA GLU- 107 - HG3 GLU- 107 3.37 +/- 0.43 29.433% * 74.6792% (0.36 10.0 2.88 12.35) = 93.192% kept HA ASN 89 - HG3 GLU- 18 8.15 +/- 5.78 13.698% * 9.1029% (0.20 1.0 4.36 15.73) = 5.287% kept HA LYS+ 113 - HG3 GLU- 18 16.36 +/- 6.85 2.740% * 5.3169% (0.55 1.0 0.94 0.02) = 0.618% kept HA GLU- 107 - HG3 GLU- 109 7.11 +/- 1.33 4.811% * 1.7186% (0.29 1.0 0.58 0.02) = 0.351% kept HA ASN 15 - HG3 GLU- 18 10.57 +/- 2.06 1.871% * 2.8236% (0.32 1.0 0.86 0.25) = 0.224% kept HA GLU- 107 - HG3 GLU- 18 14.70 +/- 5.98 1.750% * 1.6337% (0.65 1.0 0.24 0.02) = 0.121% kept HA MET 97 - HG3 GLU- 18 11.84 +/- 2.55 1.031% * 2.4920% (0.32 1.0 0.76 0.11) = 0.109% kept HA ASN 89 - HG3 GLU- 75 12.00 +/- 2.27 1.167% * 0.5093% (0.04 1.0 1.17 0.12) = 0.025% HA ASN 89 - HG3 GLU- 107 12.73 +/- 1.54 0.705% * 0.6890% (0.11 1.0 0.59 0.02) = 0.021% HA LYS+ 113 - HG3 GLU- 109 10.96 +/- 3.47 7.837% * 0.0505% (0.24 1.0 0.02 0.02) = 0.017% HA ASN 89 - HG2 GLU- 56 17.90 +/- 6.03 2.204% * 0.0463% (0.04 1.0 0.11 0.02) = 0.004% HA ASP- 115 - HG3 GLU- 107 16.99 +/- 5.07 2.848% * 0.0272% (0.13 1.0 0.02 0.02) = 0.003% HA ASP- 115 - HG3 GLU- 54 23.06 +/- 9.34 2.967% * 0.0214% (0.10 1.0 0.02 0.02) = 0.003% HA LYS+ 113 - HG3 GLU- 107 15.52 +/- 3.40 0.864% * 0.0632% (0.31 1.0 0.02 0.02) = 0.002% HA PRO 116 - HG3 GLU- 18 15.20 +/- 5.34 0.667% * 0.0719% (0.35 1.0 0.02 0.02) = 0.002% HA ASN 15 - HG3 GLU- 107 19.33 +/- 5.38 1.161% * 0.0367% (0.18 1.0 0.02 0.02) = 0.002% HA PRO 116 - HG3 GLU- 107 17.16 +/- 4.44 0.978% * 0.0402% (0.19 1.0 0.02 0.02) = 0.002% HA MET 97 - HG3 GLU- 75 11.68 +/- 3.29 2.595% * 0.0137% (0.07 1.0 0.02 0.25) = 0.002% HA ASP- 115 - HG3 GLU- 109 14.10 +/- 3.45 1.610% * 0.0217% (0.11 1.0 0.02 0.02) = 0.001% HA LYS+ 113 - HG3 GLU- 54 23.43 +/- 8.86 0.648% * 0.0498% (0.24 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HG3 GLU- 75 14.28 +/- 4.11 0.954% * 0.0279% (0.14 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HG3 GLU- 18 16.25 +/- 5.42 0.547% * 0.0486% (0.24 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HG3 GLU- 54 24.15 +/- 7.80 0.384% * 0.0588% (0.29 1.0 0.02 0.02) = 0.001% HA ASN 89 - HG3 GLU- 54 17.87 +/- 6.31 1.083% * 0.0184% (0.09 1.0 0.02 0.02) = 0.001% HA PRO 116 - HG3 GLU- 109 14.94 +/- 3.08 0.614% * 0.0321% (0.16 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HG2 GLU- 56 23.14 +/- 7.98 2.066% * 0.0095% (0.05 1.0 0.02 0.02) = 0.001% HA MET 97 - HG3 GLU- 54 19.38 +/- 5.42 0.673% * 0.0289% (0.14 1.0 0.02 0.02) = 0.001% HA ASN 15 - HG3 GLU- 54 17.85 +/- 5.30 0.669% * 0.0289% (0.14 1.0 0.02 0.02) = 0.001% HA PRO 116 - HG3 GLU- 54 22.36 +/- 7.21 0.598% * 0.0316% (0.15 1.0 0.02 0.02) = 0.001% HA ASN 89 - HG3 GLU- 109 12.68 +/- 2.17 0.941% * 0.0186% (0.09 1.0 0.02 0.02) = 0.001% HA ASN 15 - HG3 GLU- 75 16.07 +/- 4.69 1.174% * 0.0137% (0.07 1.0 0.02 0.02) = 0.001% HA PRO 116 - HG3 GLU- 75 16.58 +/- 5.08 0.976% * 0.0150% (0.07 1.0 0.02 0.02) = 0.001% HA MET 97 - HG3 GLU- 109 17.92 +/- 4.72 0.454% * 0.0293% (0.14 1.0 0.02 0.02) = 0.001% HA MET 97 - HG3 GLU- 107 18.10 +/- 3.75 0.277% * 0.0367% (0.18 1.0 0.02 0.02) = 0.000% HA ASN 15 - HG3 GLU- 109 19.58 +/- 3.99 0.334% * 0.0293% (0.14 1.0 0.02 0.02) = 0.000% HA ASN 15 - HG2 GLU- 56 17.52 +/- 6.74 0.756% * 0.0128% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HG2 GLU- 56 23.09 +/- 7.27 0.378% * 0.0221% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HG3 GLU- 75 18.47 +/- 4.36 0.314% * 0.0236% (0.11 1.0 0.02 0.02) = 0.000% HA PRO 116 - HG2 GLU- 56 22.37 +/- 6.47 0.509% * 0.0140% (0.07 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 10 24.32 +/- 7.91 0.651% * 0.0107% (0.05 1.0 0.02 0.02) = 0.000% HA ASN 15 - HG3 GLU- 10 12.26 +/- 2.72 1.259% * 0.0053% (0.03 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 75 17.75 +/- 5.23 0.590% * 0.0101% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG2 GLU- 56 23.94 +/- 7.11 0.206% * 0.0261% (0.13 1.0 0.02 0.02) = 0.000% HA MET 97 - HG2 GLU- 56 18.79 +/- 4.56 0.305% * 0.0128% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HG3 GLU- 10 24.82 +/- 6.98 0.321% * 0.0091% (0.04 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 10 18.75 +/- 5.00 0.499% * 0.0053% (0.03 1.0 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 10 22.67 +/- 6.52 0.315% * 0.0058% (0.03 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 10 19.18 +/- 4.96 0.341% * 0.0033% (0.02 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 10 23.81 +/- 6.32 0.227% * 0.0039% (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 1818 (4.81, 1.89, 37.06 ppm): 7 chemical-shift based assignments, quality = 0.19, support = 3.49, residual support = 12.3: HA ASN 89 - HG2 GLU- 18 8.12 +/- 6.05 40.057% * 52.5232% (0.15 4.32 15.73) = 78.068% kept HA MET 97 - HG2 GLU- 18 11.96 +/- 2.64 18.201% * 13.6357% (0.37 0.46 0.11) = 9.209% kept HA LYS+ 113 - HG2 GLU- 18 15.99 +/- 7.23 11.435% * 13.2888% (0.29 0.57 0.02) = 5.639% kept HA ASN 15 - HG2 GLU- 18 11.05 +/- 1.87 15.855% * 8.4113% (0.15 0.73 0.25) = 4.949% kept HA GLU- 107 - HG2 GLU- 18 15.15 +/- 5.95 4.726% * 11.7216% (0.60 0.24 0.02) = 2.055% kept HA PRO 116 - HG2 GLU- 18 14.75 +/- 5.61 6.227% * 0.2591% (0.16 0.02 0.02) = 0.060% HA ASP- 115 - HG2 GLU- 18 15.73 +/- 5.84 3.500% * 0.1603% (0.10 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 7 structures by 1.04 A, kept. Peak 1819 (3.87, 2.13, 36.90 ppm): 11 chemical-shift based assignments, quality = 0.274, support = 1.12, residual support = 1.31: HA ILE 48 - HG3 GLU- 56 9.38 +/- 2.78 29.322% * 30.2821% (0.20 1.59 2.27) = 57.280% kept HA LYS+ 44 - HG3 GLU- 56 14.11 +/- 4.53 13.579% * 17.0389% (0.30 0.58 0.02) = 14.926% kept HB3 SER 88 - HG3 GLU- 56 17.72 +/- 7.09 14.771% * 13.6905% (0.42 0.33 0.02) = 13.046% kept HA ASN 89 - HG3 GLU- 56 17.45 +/- 5.43 6.028% * 27.8955% (0.42 0.68 0.02) = 10.847% kept HA VAL 87 - HG3 GLU- 56 20.29 +/- 7.23 5.630% * 7.9022% (0.45 0.18 0.02) = 2.870% kept HB2 SER 85 - HG3 GLU- 56 19.88 +/- 7.05 5.434% * 0.8451% (0.44 0.02 0.02) = 0.296% kept HD2 PRO 116 - HG3 GLU- 56 21.67 +/- 6.82 6.557% * 0.5779% (0.30 0.02 0.02) = 0.244% kept HD3 PRO 86 - HG3 GLU- 56 19.32 +/- 6.79 5.853% * 0.4700% (0.24 0.02 0.02) = 0.177% kept HD2 PRO 86 - HG3 GLU- 56 20.05 +/- 6.70 4.824% * 0.5058% (0.26 0.02 0.02) = 0.157% kept HA VAL 125 - HG3 GLU- 56 28.35 +/- 7.40 2.526% * 0.6487% (0.33 0.02 0.02) = 0.106% kept HB3 SER 77 - HG3 GLU- 56 22.59 +/- 5.10 5.476% * 0.1433% (0.07 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 13 structures by 2.90 A, kept. Peak 1820 (2.46, 2.13, 36.97 ppm): 4 chemical-shift based assignments, quality = 0.232, support = 3.3, residual support = 6.86: HA1 GLY 58 - HG3 GLU- 56 6.08 +/- 1.30 61.280% * 41.3007% (0.26 1.00 4.34 9.53) = 71.890% kept T HG3 GLU- 45 - HG3 GLU- 56 14.30 +/- 4.20 15.560% * 43.8574% (0.18 10.00 0.67 0.02) = 19.384% kept T HG2 GLU- 45 - HG3 GLU- 56 14.57 +/- 4.61 20.828% * 14.7375% (0.07 10.00 0.57 0.02) = 8.719% kept HB VAL 40 - HG3 GLU- 56 19.03 +/- 4.10 2.332% * 0.1044% (0.15 1.00 0.02 0.02) = 0.007% Distance limit 4.83 A violated in 7 structures by 0.92 A, kept. Peak 1821 (2.22, 1.89, 37.10 ppm): 14 chemical-shift based assignments, quality = 0.503, support = 2.03, residual support = 30.7: O HG3 GLU- 18 - HG2 GLU- 18 1.75 +/- 0.00 93.102% * 99.0999% (0.50 10.0 2.03 30.73) = 99.995% kept HB2 LYS+ 113 - HG2 GLU- 18 16.37 +/- 7.53 2.346% * 0.0635% (0.32 1.0 0.02 0.02) = 0.002% HG3 GLU- 109 - HG2 GLU- 18 15.11 +/- 6.49 0.903% * 0.1048% (0.53 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HG2 GLU- 18 18.63 +/- 5.91 0.730% * 0.0801% (0.41 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HG2 GLU- 18 16.29 +/- 5.35 0.255% * 0.1011% (0.51 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HG2 GLU- 18 15.08 +/- 3.05 0.490% * 0.0510% (0.26 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HG2 GLU- 18 21.33 +/- 7.96 0.213% * 0.1038% (0.53 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 GLU- 18 16.50 +/- 3.46 0.171% * 0.1027% (0.52 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HG2 GLU- 18 15.61 +/- 4.95 0.604% * 0.0261% (0.13 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 GLU- 18 15.68 +/- 4.70 0.423% * 0.0370% (0.19 1.0 0.02 0.44) = 0.000% HG3 MET 118 - HG2 GLU- 18 17.76 +/- 5.41 0.162% * 0.0875% (0.44 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HG2 GLU- 18 18.36 +/- 6.19 0.369% * 0.0233% (0.12 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 GLU- 18 20.57 +/- 3.85 0.087% * 0.0761% (0.39 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HG2 GLU- 18 21.82 +/- 7.41 0.144% * 0.0431% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.328, support = 0.502, residual support = 0.323: QG2 VAL 62 - HG3 GLU- 56 10.57 +/- 2.85 17.616% * 47.9322% (0.31 0.69 0.66) = 47.405% kept QG2 ILE 29 - HG3 GLU- 56 8.60 +/- 2.59 23.758% * 30.3544% (0.34 0.39 0.02) = 40.488% kept HG3 LYS+ 63 - HG3 GLU- 56 13.90 +/- 3.11 10.090% * 16.0662% (0.39 0.18 0.02) = 9.101% kept HG12 ILE 29 - HG3 GLU- 56 10.72 +/- 2.71 12.744% * 1.3129% (0.29 0.02 0.02) = 0.939% kept HG12 ILE 68 - HG3 GLU- 56 14.84 +/- 3.66 7.720% * 1.5510% (0.34 0.02 0.02) = 0.672% kept HG LEU 74 - HG3 GLU- 56 15.90 +/- 4.46 7.910% * 1.4647% (0.32 0.02 0.02) = 0.650% kept QD1 LEU 17 - HG3 GLU- 56 14.96 +/- 4.89 10.909% * 0.6264% (0.14 0.02 0.02) = 0.384% kept QG1 VAL 105 - HG3 GLU- 56 16.63 +/- 5.46 9.253% * 0.6923% (0.15 0.02 0.02) = 0.360% kept Distance limit 5.50 A violated in 8 structures by 1.41 A, kept. Peak 1825 (9.09, 2.27, 36.54 ppm): 4 chemical-shift based assignments, quality = 0.0673, support = 0.322, residual support = 0.313: HN GLU- 54 - HG2 GLU- 56 7.15 +/- 1.60 66.276% * 79.7212% (0.07 0.34 0.33) = 95.913% kept HN LYS+ 66 - HG2 GLU- 56 14.37 +/- 2.84 14.427% * 6.1655% (0.09 0.02 0.02) = 1.615% kept HN LYS+ 66 - HG3 GLU- 10 19.88 +/- 4.84 9.670% * 7.9688% (0.11 0.02 0.02) = 1.399% kept HN GLU- 54 - HG3 GLU- 10 20.58 +/- 6.18 9.627% * 6.1444% (0.09 0.02 0.02) = 1.074% kept Distance limit 5.50 A violated in 11 structures by 1.68 A, kept. Not enough quality. Peak unassigned. Peak 1826 (8.96, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.348, support = 2.68, residual support = 6.14: HN PHE 21 - HB3 LYS+ 20 3.56 +/- 0.72 27.749% * 16.2525% (0.30 3.11 8.81) = 36.158% kept HN PHE 21 - HB2 LYS+ 20 3.69 +/- 0.81 25.439% * 15.4708% (0.24 3.69 8.81) = 31.553% kept HN ARG+ 22 - HB2 LYS+ 20 6.19 +/- 1.30 9.697% * 8.1591% (0.35 1.35 0.31) = 6.343% kept HN MET 97 - HB3 LYS+ 20 9.17 +/- 2.28 5.024% * 15.5779% (0.67 1.35 1.19) = 6.275% kept HN ARG+ 22 - HB3 LYS+ 20 6.15 +/- 1.11 6.849% * 10.7125% (0.44 1.42 0.31) = 5.883% kept HN LEU 17 - HB2 LYS+ 20 8.00 +/- 2.81 12.916% * 5.5298% (0.49 0.66 0.02) = 5.726% kept HN MET 97 - HB2 LYS+ 20 8.68 +/- 2.28 3.792% * 15.8157% (0.54 1.71 1.19) = 4.809% kept HN LEU 17 - HB3 LYS+ 20 8.05 +/- 2.45 4.220% * 6.6642% (0.61 0.64 0.02) = 2.254% kept HN THR 96 - HB2 LYS+ 20 10.52 +/- 2.90 2.345% * 2.6889% (0.31 0.51 0.02) = 0.506% kept HN THR 96 - HB3 LYS+ 20 10.90 +/- 2.86 1.969% * 3.1285% (0.38 0.47 0.02) = 0.494% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1827 (8.36, 2.23, 36.64 ppm): 35 chemical-shift based assignments, quality = 0.743, support = 3.56, residual support = 15.7: HN GLU- 109 - HG3 GLU- 109 3.43 +/- 0.66 25.052% * 32.3152% (0.74 4.05 26.29) = 46.220% kept HN LYS+ 108 - HG3 GLU- 107 3.88 +/- 1.03 22.276% * 30.0592% (0.78 3.57 6.96) = 38.229% kept HN LYS+ 108 - HG3 GLU- 109 5.79 +/- 1.41 10.245% * 18.9658% (0.75 2.33 7.67) = 11.094% kept HN ALA 103 - HG3 GLU- 18 9.50 +/- 4.71 7.206% * 6.6159% (0.34 1.79 1.10) = 2.722% kept HN GLU- 109 - HG3 GLU- 107 7.05 +/- 1.09 3.192% * 7.8584% (0.76 0.95 0.02) = 1.432% kept HN GLY 71 - HG3 GLU- 18 10.38 +/- 2.82 2.667% * 0.8009% (0.32 0.23 0.02) = 0.122% kept HN GLU- 109 - HG3 GLU- 75 16.41 +/- 4.71 1.643% * 0.1974% (0.91 0.02 0.02) = 0.019% HN LYS+ 108 - HG3 GLU- 75 15.27 +/- 4.50 1.496% * 0.2014% (0.93 0.02 0.02) = 0.017% HN GLU- 50 - HG2 GLU- 56 9.45 +/- 2.81 3.824% * 0.0730% (0.34 0.02 0.55) = 0.016% HN GLU- 109 - HG3 GLU- 18 14.90 +/- 5.86 2.670% * 0.0913% (0.42 0.02 0.02) = 0.014% HN LYS+ 108 - HG3 GLU- 18 14.80 +/- 5.63 2.431% * 0.0932% (0.43 0.02 0.02) = 0.013% HN ALA 103 - HG2 GLU- 56 16.33 +/- 5.87 1.627% * 0.1244% (0.58 0.02 0.02) = 0.012% HN ALA 103 - HG3 GLU- 75 10.94 +/- 1.89 1.258% * 0.1595% (0.74 0.02 0.02) = 0.011% HN GLY 71 - HG3 GLU- 107 15.60 +/- 4.43 1.550% * 0.1267% (0.59 0.02 0.02) = 0.011% HN ALA 103 - HG3 GLU- 54 16.01 +/- 6.93 1.996% * 0.0762% (0.35 0.02 0.02) = 0.009% HN GLU- 50 - HG3 GLU- 54 10.22 +/- 2.12 3.278% * 0.0447% (0.21 0.02 0.02) = 0.008% HN GLY 71 - HG3 GLU- 109 16.15 +/- 5.79 1.123% * 0.1225% (0.57 0.02 0.02) = 0.008% HN GLY 71 - HG3 GLU- 75 12.73 +/- 2.31 0.849% * 0.1515% (0.70 0.02 0.02) = 0.007% HN GLY 71 - HG3 GLU- 10 18.42 +/- 5.79 0.738% * 0.1278% (0.59 0.02 0.02) = 0.005% HN ALA 103 - HG3 GLU- 109 13.20 +/- 2.68 0.616% * 0.1290% (0.60 0.02 0.02) = 0.005% HN ALA 103 - HG3 GLU- 107 13.16 +/- 2.03 0.573% * 0.1334% (0.62 0.02 0.02) = 0.004% HN LYS+ 108 - HG3 GLU- 10 24.59 +/- 7.32 0.247% * 0.1699% (0.79 0.02 0.02) = 0.002% HN GLU- 109 - HG3 GLU- 10 24.78 +/- 7.13 0.228% * 0.1665% (0.77 0.02 0.02) = 0.002% HN GLU- 109 - HG2 GLU- 56 24.26 +/- 7.34 0.245% * 0.1540% (0.71 0.02 0.02) = 0.002% HN ALA 103 - HG3 GLU- 10 18.99 +/- 5.06 0.265% * 0.1345% (0.62 0.02 0.02) = 0.002% HN GLU- 109 - HG3 GLU- 54 24.55 +/- 8.47 0.373% * 0.0943% (0.44 0.02 0.02) = 0.002% HN LYS+ 108 - HG2 GLU- 56 24.32 +/- 7.26 0.211% * 0.1571% (0.73 0.02 0.02) = 0.002% HN GLU- 50 - HG3 GLU- 75 18.78 +/- 4.46 0.351% * 0.0936% (0.43 0.02 0.02) = 0.002% HN GLY 71 - HG2 GLU- 56 20.59 +/- 4.55 0.251% * 0.1182% (0.55 0.02 0.02) = 0.002% HN LYS+ 108 - HG3 GLU- 54 24.51 +/- 8.04 0.257% * 0.0962% (0.44 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 109 22.25 +/- 5.35 0.260% * 0.0757% (0.35 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 10 19.65 +/- 4.90 0.233% * 0.0789% (0.37 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 18 16.04 +/- 3.45 0.414% * 0.0433% (0.20 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 54 21.35 +/- 5.15 0.190% * 0.0724% (0.33 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 107 24.25 +/- 4.29 0.165% * 0.0782% (0.36 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 = 4.14, residual support = 29.5: HN GLU- 50 - HG3 GLU- 50 3.81 +/- 0.54 83.180% * 98.5490% (0.59 4.14 29.56) = 99.957% kept HN GLU- 109 - HG3 GLU- 50 24.04 +/- 6.04 2.901% * 0.4200% (0.52 0.02 0.02) = 0.015% HN GLY 114 - HG3 GLU- 50 20.70 +/- 6.04 3.356% * 0.2646% (0.33 0.02 0.02) = 0.011% HN LYS+ 108 - HG3 GLU- 50 24.34 +/- 5.60 1.834% * 0.2448% (0.30 0.02 0.02) = 0.005% HN ALA 103 - HG3 GLU- 50 15.07 +/- 4.50 3.578% * 0.1254% (0.16 0.02 0.02) = 0.005% HN VAL 99 - HG3 GLU- 50 14.28 +/- 3.47 3.332% * 0.0776% (0.10 0.02 0.02) = 0.003% HN ASN 76 - HG3 GLU- 50 19.94 +/- 3.82 0.970% * 0.2067% (0.26 0.02 0.02) = 0.002% HN GLY 71 - HG3 GLU- 50 19.58 +/- 4.03 0.849% * 0.1120% (0.14 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1829 (4.74, 1.37, 36.77 ppm): 14 chemical-shift based assignments, quality = 0.342, support = 2.81, residual support = 6.26: HA PRO 31 - HB3 LYS+ 20 7.10 +/- 1.97 9.903% * 34.4461% (0.48 3.67 11.21) = 27.800% kept HA PRO 31 - HB2 LYS+ 20 7.21 +/- 2.08 11.199% * 23.6817% (0.41 2.96 11.21) = 21.613% kept HA2 GLY 30 - HB3 LYS+ 20 5.89 +/- 2.51 17.694% * 12.0769% (0.26 2.36 0.97) = 17.414% kept HA2 GLY 30 - HB2 LYS+ 20 5.97 +/- 2.64 17.317% * 11.8638% (0.22 2.72 0.97) = 16.743% kept HA ASN 89 - HB3 LYS+ 20 8.38 +/- 3.36 12.951% * 7.1644% (0.21 1.73 2.58) = 7.562% kept HA ASN 89 - HB2 LYS+ 20 8.30 +/- 3.08 12.614% * 7.2332% (0.18 2.05 2.58) = 7.435% kept HA MET 118 - HB3 LYS+ 20 15.00 +/- 5.65 7.974% * 1.6477% (0.43 0.20 0.02) = 1.071% kept HA MET 118 - HB2 LYS+ 20 15.07 +/- 5.12 4.218% * 0.8121% (0.36 0.12 0.02) = 0.279% kept HA VAL 40 - HB3 LYS+ 20 12.09 +/- 2.34 1.835% * 0.1437% (0.37 0.02 0.02) = 0.021% HA VAL 40 - HB2 LYS+ 20 12.11 +/- 2.20 1.709% * 0.1224% (0.32 0.02 0.02) = 0.017% HA HIS+ 7 - HB3 LYS+ 20 16.83 +/- 3.56 0.694% * 0.2706% (0.70 0.02 0.02) = 0.015% HA HIS+ 7 - HB2 LYS+ 20 16.95 +/- 3.77 0.715% * 0.2306% (0.59 0.02 0.02) = 0.013% HA HIS+ 5 - HB3 LYS+ 20 18.85 +/- 4.22 0.616% * 0.1656% (0.43 0.02 0.02) = 0.008% HA HIS+ 5 - HB2 LYS+ 20 19.10 +/- 4.12 0.561% * 0.1411% (0.36 0.02 0.02) = 0.006% 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 = 2.98, residual support = 29.6: O HA GLU- 50 - HG3 GLU- 50 3.21 +/- 0.37 67.498% * 99.0466% (0.54 10.0 2.98 29.56) = 99.965% kept HA ALA 103 - HG3 GLU- 50 15.45 +/- 4.87 7.991% * 0.0835% (0.46 1.0 0.02 0.02) = 0.010% HA VAL 99 - HG3 GLU- 50 14.60 +/- 3.30 3.975% * 0.0922% (0.51 1.0 0.02 0.02) = 0.005% HA ASN 89 - HG3 GLU- 50 17.07 +/- 3.83 1.200% * 0.2908% (0.36 1.0 0.09 0.02) = 0.005% HB THR 24 - HG3 GLU- 50 11.51 +/- 3.63 11.183% * 0.0249% (0.14 1.0 0.02 0.02) = 0.004% HA ILE 100 - HG3 GLU- 50 14.34 +/- 3.49 2.705% * 0.0964% (0.53 1.0 0.02 0.02) = 0.004% HA ILE 101 - HG3 GLU- 50 14.81 +/- 3.02 2.135% * 0.0980% (0.54 1.0 0.02 0.02) = 0.003% HA LYS+ 32 - HG3 GLU- 50 15.56 +/- 3.16 1.192% * 0.0867% (0.47 1.0 0.02 0.02) = 0.002% HA PRO 86 - HG3 GLU- 50 19.94 +/- 4.34 0.651% * 0.0922% (0.51 1.0 0.02 0.02) = 0.001% HA VAL 73 - HG3 GLU- 50 18.67 +/- 3.44 0.643% * 0.0663% (0.36 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HG3 GLU- 50 23.33 +/- 6.30 0.826% * 0.0222% (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): 16 chemical-shift based assignments, quality = 0.215, support = 0.434, residual support = 0.264: HA GLU- 56 - HG3 GLU- 50 8.61 +/- 3.10 16.441% * 36.4055% (0.19 0.71 0.55) = 36.365% kept HA PRO 52 - HG3 GLU- 50 4.76 +/- 0.72 37.553% * 15.6710% (0.25 0.23 0.02) = 35.754% kept HD3 PRO 59 - HG3 GLU- 50 8.71 +/- 3.22 13.269% * 25.2378% (0.25 0.38 0.21) = 20.346% kept HA PRO 59 - HG3 GLU- 50 9.17 +/- 3.64 16.537% * 6.2238% (0.08 0.28 0.21) = 6.253% kept HA ASN 89 - HG3 GLU- 50 17.07 +/- 3.83 1.418% * 5.5945% (0.23 0.09 0.02) = 0.482% kept HA HIS+ 4 - HG3 GLU- 50 18.09 +/- 9.15 3.832% * 0.6922% (0.13 0.02 0.02) = 0.161% kept HA2 GLY 114 - HG3 GLU- 50 20.79 +/- 6.34 2.185% * 0.8626% (0.16 0.02 0.02) = 0.114% kept HA VAL 65 - HG3 GLU- 50 15.09 +/- 2.66 1.320% * 1.3940% (0.26 0.02 0.02) = 0.112% kept HA GLU- 75 - HG3 GLU- 50 18.61 +/- 3.69 0.992% * 1.3128% (0.24 0.02 0.02) = 0.079% HA SER 85 - HG3 GLU- 50 19.61 +/- 4.16 0.851% * 1.3453% (0.25 0.02 0.02) = 0.070% HA ARG+ 84 - HG3 GLU- 50 21.03 +/- 4.39 0.644% * 1.4096% (0.26 0.02 0.02) = 0.055% HA LYS+ 108 - HG3 GLU- 50 24.59 +/- 5.70 1.659% * 0.4851% (0.09 0.02 0.02) = 0.049% HA VAL 73 - HG3 GLU- 50 18.67 +/- 3.44 0.882% * 0.8755% (0.16 0.02 0.02) = 0.047% HA ALA 91 - HG3 GLU- 50 21.58 +/- 3.93 0.581% * 1.3128% (0.24 0.02 0.02) = 0.046% HA THR 106 - HG3 GLU- 50 21.84 +/- 4.50 0.964% * 0.6922% (0.13 0.02 0.02) = 0.041% HA LEU 90 - HG3 GLU- 50 19.58 +/- 4.40 0.871% * 0.4851% (0.09 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Not enough total support, support cutoff is 0.48 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 = 0.283, support = 0.743, residual support = 1.18: T HG3 GLU- 56 - HG3 GLU- 45 14.30 +/- 4.20 5.954% * 44.4206% (0.32 10.00 0.67 0.02) = 32.109% kept T HG3 GLU- 56 - HG2 GLU- 45 14.57 +/- 4.61 9.262% * 21.9001% (0.18 10.00 0.57 0.02) = 24.627% kept HB3 LEU 43 - HG3 GLU- 45 6.80 +/- 1.65 16.823% * 7.4707% (0.29 1.00 1.21 4.55) = 15.258% kept HB3 LEU 43 - HG2 GLU- 45 7.01 +/- 2.16 17.172% * 4.9973% (0.17 1.00 1.41 4.55) = 10.418% kept HB VAL 47 - HG3 GLU- 45 7.15 +/- 1.47 17.753% * 4.3162% (0.58 1.00 0.35 0.02) = 9.303% kept HB VAL 47 - HG2 GLU- 45 7.79 +/- 1.50 11.995% * 2.7735% (0.34 1.00 0.39 0.02) = 4.039% kept T HA1 GLY 58 - HG3 GLU- 45 12.70 +/- 2.06 2.470% * 7.5759% (0.14 10.00 0.25 0.02) = 2.272% kept T HA1 GLY 58 - HG2 GLU- 45 12.92 +/- 2.17 2.265% * 4.3709% (0.08 10.00 0.25 0.02) = 1.202% kept HB2 ASP- 28 - HG3 GLU- 45 13.11 +/- 3.21 3.837% * 1.1612% (0.58 1.00 0.09 0.02) = 0.541% kept HG3 GLN 102 - HG3 GLU- 45 15.68 +/- 4.85 2.626% * 0.1993% (0.47 1.00 0.02 0.02) = 0.064% HB2 ASP- 28 - HG2 GLU- 45 13.75 +/- 3.31 3.209% * 0.1420% (0.34 1.00 0.02 0.02) = 0.055% HB3 GLU- 75 - HG3 GLU- 45 17.70 +/- 4.25 1.410% * 0.2304% (0.54 1.00 0.02 0.02) = 0.039% HG3 GLN 102 - HG2 GLU- 45 15.88 +/- 5.11 2.673% * 0.1150% (0.27 1.00 0.02 0.02) = 0.037% HB3 GLU- 75 - HG2 GLU- 45 17.82 +/- 4.54 1.345% * 0.1329% (0.31 1.00 0.02 0.02) = 0.022% HB3 LYS+ 78 - HG3 GLU- 45 23.08 +/- 4.38 0.609% * 0.1230% (0.29 1.00 0.02 0.02) = 0.009% HB3 LYS+ 78 - HG2 GLU- 45 23.14 +/- 4.68 0.597% * 0.0710% (0.17 1.00 0.02 0.02) = 0.005% Distance limit 4.58 A violated in 3 structures by 0.70 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 = 0.534, support = 3.5, residual support = 19.8: HG LEU 74 - HB2 LYS+ 20 6.67 +/- 2.20 27.964% * 44.7474% (0.53 3.84 21.53) = 51.657% kept HG LEU 74 - HB3 LYS+ 20 7.21 +/- 2.15 20.401% * 47.5154% (0.62 3.47 21.53) = 40.017% kept HG13 ILE 100 - HB2 LYS+ 20 6.97 +/- 3.22 27.694% * 4.3825% (0.11 1.76 1.27) = 5.010% kept HG13 ILE 100 - HB3 LYS+ 20 7.37 +/- 3.48 23.941% * 3.3547% (0.13 1.15 1.27) = 3.315% kept Distance limit 5.48 A violated in 0 structures by 0.04 A, kept. Peak 1847 (0.96, 2.46, 36.82 ppm): 16 chemical-shift based assignments, quality = 0.254, support = 2.0, residual support = 7.27: QG2 VAL 62 - HG3 GLU- 45 4.93 +/- 2.92 23.623% * 26.2786% (0.28 2.42 10.22) = 47.253% kept QG2 VAL 62 - HG2 GLU- 45 5.19 +/- 2.90 19.962% * 15.4030% (0.16 2.52 10.22) = 23.404% kept HG12 ILE 68 - HG3 GLU- 45 9.19 +/- 2.47 8.288% * 12.1233% (0.33 0.95 0.38) = 7.648% kept HG3 LYS+ 63 - HG2 GLU- 45 9.97 +/- 4.25 9.183% * 7.8502% (0.23 0.89 0.02) = 5.487% kept HG3 LYS+ 63 - HG3 GLU- 45 10.13 +/- 3.88 3.895% * 18.1816% (0.41 1.16 0.02) = 5.390% kept HG12 ILE 68 - HG2 GLU- 45 9.43 +/- 2.83 8.706% * 7.6615% (0.19 1.07 0.38) = 5.077% kept QG2 ILE 29 - HG3 GLU- 45 9.01 +/- 2.96 9.833% * 4.3644% (0.33 0.34 0.02) = 3.267% kept QG2 ILE 29 - HG2 GLU- 45 9.42 +/- 3.01 6.405% * 4.2511% (0.19 0.59 0.02) = 2.072% kept HG12 ILE 29 - HG3 GLU- 45 11.39 +/- 2.76 1.445% * 2.9672% (0.26 0.30 0.02) = 0.326% kept HG LEU 74 - HG3 GLU- 45 14.47 +/- 3.52 0.942% * 0.3571% (0.46 0.02 0.02) = 0.026% HG LEU 74 - HG2 GLU- 45 14.70 +/- 3.76 0.865% * 0.2010% (0.26 0.02 0.02) = 0.013% HG12 ILE 29 - HG2 GLU- 45 11.96 +/- 2.84 1.208% * 0.1119% (0.14 0.02 0.02) = 0.010% QD1 LEU 17 - HG3 GLU- 45 14.54 +/- 3.50 1.444% * 0.0746% (0.10 0.02 0.02) = 0.008% QG1 VAL 105 - HG3 GLU- 45 15.67 +/- 3.96 1.222% * 0.0847% (0.11 0.02 0.02) = 0.008% QD1 LEU 17 - HG2 GLU- 45 14.81 +/- 3.86 2.084% * 0.0420% (0.05 0.02 0.02) = 0.007% QG1 VAL 105 - HG2 GLU- 45 15.80 +/- 3.95 0.897% * 0.0477% (0.06 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1849 (0.69, 1.37, 36.75 ppm): 18 chemical-shift based assignments, quality = 0.578, support = 2.6, residual support = 14.3: QD1 ILE 19 - HB3 LYS+ 20 5.41 +/- 1.12 11.254% * 19.0373% (0.62 3.00 19.30) = 23.325% kept QG2 VAL 94 - HB3 LYS+ 20 7.07 +/- 2.36 10.735% * 15.3562% (0.62 2.42 3.84) = 17.949% kept HG12 ILE 19 - HB3 LYS+ 20 6.56 +/- 1.11 7.689% * 18.5692% (0.62 2.95 19.30) = 15.545% kept HG12 ILE 19 - HB2 LYS+ 20 6.40 +/- 1.05 9.269% * 15.2442% (0.53 2.84 19.30) = 15.384% kept QD1 ILE 19 - HB2 LYS+ 20 5.29 +/- 1.12 11.862% * 10.7289% (0.53 1.99 19.30) = 13.856% kept QG2 VAL 94 - HB2 LYS+ 20 6.76 +/- 2.05 7.755% * 13.3431% (0.53 2.47 3.84) = 11.266% kept HG LEU 67 - HB3 LYS+ 20 10.12 +/- 2.56 4.043% * 2.1998% (0.43 0.50 0.02) = 0.968% kept HG LEU 67 - HB2 LYS+ 20 10.34 +/- 2.43 2.903% * 1.8714% (0.37 0.50 0.02) = 0.591% kept HG2 PRO 59 - HB3 LYS+ 20 12.69 +/- 4.33 2.863% * 1.8353% (0.40 0.45 0.91) = 0.572% kept HG2 PRO 59 - HB2 LYS+ 20 12.98 +/- 4.22 2.181% * 1.2699% (0.34 0.36 0.91) = 0.302% kept QG2 ILE 101 - HB2 LYS+ 20 7.00 +/- 2.04 9.033% * 0.1478% (0.18 0.08 0.02) = 0.145% kept QG2 ILE 101 - HB3 LYS+ 20 7.41 +/- 2.16 6.880% * 0.0433% (0.21 0.02 0.02) = 0.032% QG2 ILE 48 - HB3 LYS+ 20 8.55 +/- 2.05 5.989% * 0.0317% (0.16 0.02 0.02) = 0.021% QG1 VAL 62 - HB3 LYS+ 20 11.82 +/- 2.17 1.340% * 0.0771% (0.38 0.02 0.02) = 0.011% QG1 VAL 62 - HB2 LYS+ 20 12.07 +/- 2.15 1.446% * 0.0657% (0.32 0.02 0.02) = 0.010% QG2 ILE 48 - HB2 LYS+ 20 8.76 +/- 1.93 3.356% * 0.0270% (0.13 0.02 0.02) = 0.010% HB2 LEU 9 - HB3 LYS+ 20 15.01 +/- 3.29 0.791% * 0.0822% (0.40 0.02 0.02) = 0.007% HB2 LEU 9 - HB2 LYS+ 20 15.03 +/- 3.26 0.612% * 0.0700% (0.34 0.02 0.02) = 0.005% 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 = 2.83, residual support = 42.7: O HN LYS+ 32 - HB3 LYS+ 32 3.16 +/- 0.55 93.560% * 99.7898% (0.30 10.0 2.83 42.69) = 99.993% kept HN ASN 57 - HB3 LYS+ 32 15.69 +/- 4.42 4.365% * 0.0834% (0.25 1.0 0.02 0.02) = 0.004% HN LYS+ 60 - HB3 LYS+ 32 14.72 +/- 3.41 2.076% * 0.1269% (0.38 1.0 0.02 0.02) = 0.003% 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 = 0.0435, support = 0.363, residual support = 0.494: HN GLU- 56 - HG3 GLU- 50 7.92 +/- 2.67 46.019% * 68.7542% (0.04 0.41 0.55) = 88.783% kept HN VAL 62 - HG3 GLU- 50 10.98 +/- 2.18 24.763% * 10.8608% (0.12 0.02 0.02) = 7.547% kept HN ILE 101 - HG3 GLU- 50 14.75 +/- 3.55 14.871% * 3.7378% (0.04 0.02 0.02) = 1.560% kept HN PHE 34 - HG3 GLU- 50 18.46 +/- 2.27 4.426% * 10.7408% (0.12 0.02 0.02) = 1.334% kept HN THR 95 - HG3 GLU- 50 20.00 +/- 3.29 3.925% * 3.7378% (0.04 0.02 0.02) = 0.412% kept HN SER 69 - HG3 GLU- 50 16.43 +/- 2.78 5.996% * 2.1685% (0.02 0.02 0.02) = 0.365% kept Distance limit 5.50 A violated in 11 structures by 1.76 A, kept. Not enough quality. 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): 27 chemical-shift based assignments, quality = 0.169, support = 3.91, residual support = 31.8: HN GLU- 75 - HG3 GLU- 75 3.95 +/- 0.46 39.407% * 37.3994% (0.16 4.00 36.94) = 67.975% kept HN LEU 74 - HG3 GLU- 75 6.34 +/- 0.99 11.788% * 49.6169% (0.20 4.30 24.80) = 26.977% kept HN ARG+ 53 - HG2 GLU- 56 8.64 +/- 2.27 12.638% * 8.1359% (0.18 0.75 0.02) = 4.743% kept HN HIS+ 6 - HG3 GLU- 10 10.22 +/- 2.77 5.389% * 0.2348% (0.20 0.02 0.02) = 0.058% HN HIS+ 14 - HG3 GLU- 10 9.98 +/- 2.27 4.367% * 0.2549% (0.22 0.02 0.02) = 0.051% HN CYS 123 - HG3 GLU- 75 15.50 +/- 6.03 2.736% * 0.1870% (0.16 0.02 0.02) = 0.024% HN ARG+ 53 - HG3 GLU- 10 20.78 +/- 6.51 1.257% * 0.4002% (0.34 0.02 0.02) = 0.023% HN HIS+ 6 - HG2 GLU- 56 20.41 +/- 9.93 2.991% * 0.1273% (0.11 0.02 0.02) = 0.018% HN LEU 74 - HG2 GLU- 56 18.62 +/- 5.28 1.231% * 0.2546% (0.22 0.02 0.02) = 0.014% HN LEU 74 - HG3 GLU- 10 19.11 +/- 4.18 0.616% * 0.4696% (0.40 0.02 0.02) = 0.013% HN GLU- 107 - HG3 GLU- 75 13.26 +/- 3.91 2.820% * 0.0966% (0.08 0.02 0.02) = 0.013% HN HIS+ 14 - HG3 GLU- 75 16.89 +/- 4.31 1.727% * 0.1253% (0.11 0.02 0.02) = 0.010% HN LYS+ 113 - HG3 GLU- 10 24.40 +/- 6.47 0.764% * 0.2755% (0.23 0.02 0.02) = 0.010% HN GLY 92 - HG3 GLU- 75 12.35 +/- 4.14 3.846% * 0.0510% (0.04 0.02 0.02) = 0.009% HN GLU- 75 - HG3 GLU- 10 20.10 +/- 4.01 0.508% * 0.3802% (0.32 0.02 0.02) = 0.009% HN GLU- 75 - HG2 GLU- 56 19.00 +/- 4.96 0.840% * 0.2061% (0.17 0.02 0.02) = 0.008% HN LYS+ 113 - HG2 GLU- 56 23.02 +/- 7.24 0.946% * 0.1494% (0.13 0.02 0.02) = 0.007% HN GLU- 107 - HG3 GLU- 10 23.51 +/- 7.34 0.632% * 0.1965% (0.17 0.02 0.02) = 0.006% HN HIS+ 14 - HG2 GLU- 56 19.02 +/- 6.14 0.887% * 0.1382% (0.12 0.02 0.02) = 0.006% HN LYS+ 113 - HG3 GLU- 75 18.22 +/- 4.26 0.812% * 0.1355% (0.11 0.02 0.02) = 0.005% HN ARG+ 53 - HG3 GLU- 75 21.36 +/- 4.38 0.527% * 0.1968% (0.17 0.02 0.02) = 0.005% HN GLY 92 - HG3 GLU- 10 20.11 +/- 6.41 0.930% * 0.1036% (0.09 0.02 0.02) = 0.004% HN CYS 123 - HG3 GLU- 10 26.24 +/- 5.09 0.203% * 0.3802% (0.32 0.02 0.02) = 0.004% HN GLU- 107 - HG2 GLU- 56 22.97 +/- 6.78 0.584% * 0.1065% (0.09 0.02 0.02) = 0.003% HN GLY 92 - HG2 GLU- 56 20.61 +/- 5.75 0.995% * 0.0562% (0.05 0.02 0.02) = 0.003% HN HIS+ 6 - HG3 GLU- 75 22.84 +/- 5.61 0.379% * 0.1155% (0.10 0.02 0.02) = 0.002% HN CYS 123 - HG2 GLU- 56 27.74 +/- 6.16 0.178% * 0.2061% (0.17 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): 9 chemical-shift based assignments, quality = 0.367, support = 4.77, residual support = 19.2: HN ALA 33 - HB3 LYS+ 32 3.21 +/- 0.62 63.166% * 95.1049% (0.37 4.79 19.29) = 99.700% kept HN SER 49 - HB3 LYS+ 32 13.46 +/- 2.67 2.624% * 2.6823% (0.06 0.87 0.42) = 0.117% kept HN GLU- 45 - HB3 LYS+ 32 12.23 +/- 3.08 11.619% * 0.3826% (0.35 0.02 0.02) = 0.074% HN VAL 94 - HB3 LYS+ 32 12.76 +/- 4.69 14.169% * 0.2593% (0.24 0.02 0.02) = 0.061% HN LYS+ 117 - HB3 LYS+ 32 17.16 +/- 4.86 2.555% * 0.4540% (0.42 0.02 0.02) = 0.019% HN ASN 119 - HB3 LYS+ 32 19.62 +/- 5.17 1.983% * 0.3326% (0.31 0.02 0.02) = 0.011% HN VAL 105 - HB3 LYS+ 32 12.91 +/- 4.07 1.988% * 0.2778% (0.26 0.02 0.02) = 0.009% HN ALA 11 - HB3 LYS+ 32 16.06 +/- 4.48 1.313% * 0.3501% (0.32 0.02 0.02) = 0.008% HN LYS+ 120 - HB3 LYS+ 32 20.22 +/- 4.93 0.582% * 0.1563% (0.14 0.02 0.02) = 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): 6 chemical-shift based assignments, quality = 0.219, support = 5.27, residual support = 33.5: QE PHE 34 - HB3 LYS+ 32 3.84 +/- 1.49 43.378% * 43.9930% (0.24 5.36 33.56) = 59.530% kept HZ PHE 34 - HB3 LYS+ 32 5.25 +/- 1.76 21.203% * 43.6690% (0.24 5.32 33.56) = 28.884% kept QD PHE 34 - HB3 LYS+ 32 4.30 +/- 0.96 31.238% * 11.8685% (0.07 4.67 33.56) = 11.565% kept HE22 GLN 102 - HB3 LYS+ 32 13.66 +/- 3.31 1.639% * 0.1642% (0.24 0.02 0.02) = 0.008% HZ2 TRP 51 - HB3 LYS+ 32 14.11 +/- 2.99 1.517% * 0.1642% (0.24 0.02 0.02) = 0.008% HE ARG+ 53 - HB3 LYS+ 32 18.74 +/- 4.07 1.025% * 0.1412% (0.20 0.02 0.02) = 0.005% 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 = 0.186, support = 4.66, residual support = 42.3: O HA LYS+ 32 - HB3 LYS+ 32 2.80 +/- 0.24 71.575% * 87.0920% (0.19 10.0 4.70 42.69) = 99.005% kept HA ASN 89 - HB3 LYS+ 32 11.64 +/- 3.99 3.906% * 10.3211% (0.28 1.0 1.57 1.91) = 0.640% kept HB THR 46 - HB3 LYS+ 32 13.44 +/- 4.45 14.075% * 1.5175% (0.19 1.0 0.35 0.02) = 0.339% kept HA ALA 103 - HB3 LYS+ 32 11.94 +/- 3.75 3.921% * 0.0950% (0.20 1.0 0.02 0.02) = 0.006% HA LYS+ 55 - HB3 LYS+ 32 16.16 +/- 4.31 1.611% * 0.0871% (0.19 1.0 0.02 0.02) = 0.002% HA CYS 123 - HB3 LYS+ 32 21.96 +/- 6.21 0.610% * 0.1900% (0.40 1.0 0.02 0.02) = 0.002% HA VAL 73 - HB3 LYS+ 32 13.47 +/- 2.84 1.044% * 0.1051% (0.22 1.0 0.02 0.02) = 0.002% HA ASN 76 - HB3 LYS+ 32 19.28 +/- 2.70 0.282% * 0.2100% (0.45 1.0 0.02 0.02) = 0.001% HA ILE 101 - HB3 LYS+ 32 14.41 +/- 2.45 0.793% * 0.0528% (0.11 1.0 0.02 0.02) = 0.001% HA ILE 100 - HB3 LYS+ 32 14.64 +/- 2.84 0.687% * 0.0589% (0.13 1.0 0.02 0.02) = 0.001% HA SER 77 - HB3 LYS+ 32 20.85 +/- 3.39 0.238% * 0.1696% (0.36 1.0 0.02 0.02) = 0.001% HA PRO 86 - HB3 LYS+ 32 16.98 +/- 4.14 0.514% * 0.0723% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HB3 LYS+ 32 15.16 +/- 3.22 0.744% * 0.0287% (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): 100 chemical-shift based assignments, quality = 0.145, support = 3.28, residual support = 21.7: O HA GLU- 75 - HG3 GLU- 75 3.18 +/- 0.73 14.048% * 21.8832% (0.12 10.0 4.12 36.94) = 39.996% kept O HA GLU- 56 - HG2 GLU- 56 3.78 +/- 0.52 8.211% * 33.3966% (0.18 10.0 2.73 9.27) = 35.676% kept O HA GLU- 109 - HG3 GLU- 109 3.06 +/- 0.67 15.229% * 5.7570% (0.03 10.0 3.22 26.29) = 11.407% kept HA LYS+ 108 - HG3 GLU- 109 4.59 +/- 0.89 6.843% * 4.0303% (0.14 1.0 3.06 7.67) = 3.588% kept HA GLU- 54 - HG2 GLU- 56 7.27 +/- 1.88 2.627% * 5.6462% (0.42 1.0 1.42 0.33) = 1.929% kept HA LYS+ 108 - HG3 GLU- 107 5.67 +/- 0.97 3.513% * 4.2091% (0.14 1.0 3.17 6.96) = 1.924% kept HA VAL 73 - HG3 GLU- 75 7.36 +/- 1.43 1.998% * 6.2829% (0.22 1.0 2.99 1.92) = 1.633% kept HA ALA 11 - HG3 GLU- 10 5.63 +/- 1.16 4.616% * 2.3568% (0.24 1.0 1.05 4.87) = 1.415% kept HA LYS+ 110 - HG3 GLU- 109 5.92 +/- 0.88 4.405% * 1.7926% (0.10 1.0 1.93 13.18) = 1.027% kept HA HIS+ 8 - HG3 GLU- 10 6.85 +/- 1.08 2.005% * 2.9726% (0.78 1.0 0.41 0.02) = 0.775% kept HA ASN 89 - HG3 GLU- 75 12.00 +/- 2.27 0.330% * 5.2918% (0.48 1.0 1.17 0.12) = 0.227% kept HA HIS+ 4 - HG3 GLU- 10 10.63 +/- 2.98 0.697% * 1.2174% (0.50 1.0 0.26 0.02) = 0.110% kept HA GLU- 18 - HG3 GLU- 10 14.39 +/- 5.07 3.274% * 0.1347% (0.72 1.0 0.02 0.02) = 0.057% HA ASN 89 - HG2 GLU- 56 17.90 +/- 6.03 0.847% * 0.4253% (0.40 1.0 0.11 0.02) = 0.047% HA ASN 89 - HG3 GLU- 107 12.73 +/- 1.54 0.237% * 0.9012% (0.16 1.0 0.59 0.02) = 0.028% HA GLU- 12 - HG3 GLU- 10 7.61 +/- 1.99 2.280% * 0.0710% (0.38 1.0 0.02 0.02) = 0.021% HB3 SER 49 - HG2 GLU- 56 10.93 +/- 3.90 1.900% * 0.0427% (0.23 1.0 0.02 0.20) = 0.011% HA SER 49 - HG2 GLU- 56 10.17 +/- 2.90 0.702% * 0.0768% (0.41 1.0 0.02 0.20) = 0.007% HA ALA 42 - HG3 GLU- 75 19.89 +/- 4.49 0.827% * 0.0596% (0.32 1.0 0.02 0.02) = 0.006% HA HIS+ 4 - HG2 GLU- 56 18.76 +/-10.27 0.891% * 0.0526% (0.28 1.0 0.02 0.02) = 0.006% HA PRO 59 - HG2 GLU- 56 9.53 +/- 1.21 0.677% * 0.0679% (0.36 1.0 0.02 0.02) = 0.006% HA2 GLY 114 - HG2 GLU- 56 22.93 +/- 7.36 0.979% * 0.0427% (0.23 1.0 0.02 0.02) = 0.005% HA GLU- 18 - HG2 GLU- 56 17.46 +/- 6.27 0.499% * 0.0750% (0.40 1.0 0.02 0.02) = 0.005% HA PRO 59 - HG3 GLU- 109 22.28 +/- 5.34 1.306% * 0.0275% (0.15 1.0 0.02 0.02) = 0.005% HA GLU- 109 - HG3 GLU- 75 16.08 +/- 4.83 1.835% * 0.0172% (0.09 1.0 0.02 0.02) = 0.004% HA VAL 73 - HG3 GLU- 109 14.47 +/- 4.88 1.916% * 0.0141% (0.07 1.0 0.02 0.02) = 0.004% HA LYS+ 110 - HG3 GLU- 75 17.29 +/- 5.11 0.452% * 0.0556% (0.30 1.0 0.02 0.02) = 0.003% HA PRO 59 - HG3 GLU- 75 18.02 +/- 5.72 0.302% * 0.0821% (0.44 1.0 0.02 0.02) = 0.003% HA HIS+ 8 - HG3 GLU- 75 21.05 +/- 5.82 0.251% * 0.0983% (0.52 1.0 0.02 0.02) = 0.003% HB3 HIS+ 14 - HG3 GLU- 10 11.90 +/- 3.12 0.715% * 0.0325% (0.17 1.0 0.02 0.02) = 0.003% HA SER 49 - HG3 GLU- 10 20.26 +/- 4.94 0.167% * 0.1380% (0.74 1.0 0.02 0.02) = 0.003% HA GLU- 54 - HG3 GLU- 109 24.89 +/- 8.51 0.696% * 0.0322% (0.17 1.0 0.02 0.02) = 0.003% HA ALA 42 - HG2 GLU- 56 17.47 +/- 5.04 0.411% * 0.0493% (0.26 1.0 0.02 0.02) = 0.003% HA GLU- 18 - HG3 GLU- 75 14.36 +/- 3.06 0.212% * 0.0907% (0.48 1.0 0.02 0.02) = 0.003% HA ALA 42 - HG3 GLU- 10 18.69 +/- 5.07 0.210% * 0.0885% (0.47 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HG3 GLU- 75 16.47 +/- 4.80 0.229% * 0.0787% (0.42 1.0 0.02 0.02) = 0.002% HA PRO 59 - HG3 GLU- 10 20.35 +/- 6.03 0.128% * 0.1219% (0.65 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HG3 GLU- 10 21.51 +/- 6.15 0.103% * 0.1430% (0.76 1.0 0.02 0.02) = 0.002% HA SER 49 - HG3 GLU- 75 19.03 +/- 5.23 0.157% * 0.0930% (0.50 1.0 0.02 0.02) = 0.002% HA GLU- 12 - HG3 GLU- 75 20.15 +/- 5.25 0.280% * 0.0478% (0.26 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HG3 GLU- 109 15.46 +/- 6.05 0.437% * 0.0303% (0.16 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HG3 GLU- 10 18.73 +/- 4.72 0.610% * 0.0217% (0.12 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HG3 GLU- 10 20.49 +/- 4.74 0.156% * 0.0768% (0.41 1.0 0.02 0.02) = 0.002% HA ASN 89 - HG3 GLU- 10 19.18 +/- 4.96 0.088% * 0.1342% (0.72 1.0 0.02 0.02) = 0.002% HA LYS+ 110 - HG2 GLU- 56 24.05 +/- 7.73 0.254% * 0.0460% (0.25 1.0 0.02 0.02) = 0.002% HA2 GLY 114 - HG3 GLU- 10 23.99 +/- 6.79 0.148% * 0.0768% (0.41 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HG3 GLU- 10 25.08 +/- 7.53 0.097% * 0.1168% (0.62 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HG3 GLU- 109 23.12 +/- 6.06 0.652% * 0.0173% (0.09 1.0 0.02 0.02) = 0.001% HA VAL 73 - HG3 GLU- 10 19.12 +/- 4.93 0.171% * 0.0624% (0.33 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 GLU- 109 12.86 +/- 3.56 0.608% * 0.0173% (0.09 1.0 0.02 0.02) = 0.001% HA HIS+ 4 - HG3 GLU- 75 21.88 +/- 5.98 0.162% * 0.0636% (0.34 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HG2 GLU- 56 20.07 +/- 6.82 0.125% * 0.0812% (0.43 1.0 0.02 0.02) = 0.001% HA LYS+ 110 - HG3 GLU- 107 10.64 +/- 2.13 0.537% * 0.0188% (0.10 1.0 0.02 0.02) = 0.001% HA SER 49 - HG3 GLU- 107 24.52 +/- 4.86 0.296% * 0.0313% (0.17 1.0 0.02 0.02) = 0.001% HB3 HIS+ 14 - HG3 GLU- 75 17.38 +/- 5.20 0.399% * 0.0219% (0.12 1.0 0.02 0.02) = 0.001% HA ASN 89 - HG3 GLU- 109 12.68 +/- 2.17 0.278% * 0.0302% (0.16 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HG2 GLU- 56 14.80 +/- 4.74 0.668% * 0.0121% (0.06 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HG3 GLU- 107 22.67 +/- 8.75 0.488% * 0.0161% (0.09 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HG3 GLU- 10 21.16 +/- 6.41 0.123% * 0.0600% (0.32 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HG2 GLU- 56 24.59 +/- 7.15 0.105% * 0.0650% (0.35 1.0 0.02 0.02) = 0.001% HA SER 49 - HG3 GLU- 109 22.70 +/- 5.32 0.207% * 0.0311% (0.17 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HG3 GLU- 75 21.71 +/- 4.49 0.065% * 0.0963% (0.51 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HG3 GLU- 75 20.05 +/- 5.09 0.112% * 0.0517% (0.28 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HG3 GLU- 107 8.14 +/- 1.05 0.947% * 0.0058% (0.03 1.0 0.02 0.02) = 0.001% HB3 HIS+ 14 - HG3 GLU- 107 20.57 +/- 6.64 0.743% * 0.0074% (0.04 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HG3 GLU- 107 16.34 +/- 4.88 0.178% * 0.0306% (0.16 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HG3 GLU- 107 25.18 +/- 5.02 0.301% * 0.0174% (0.09 1.0 0.02 0.02) = 0.001% HA LYS+ 110 - HG3 GLU- 10 24.90 +/- 6.24 0.062% * 0.0826% (0.44 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 GLU- 75 18.11 +/- 4.11 0.096% * 0.0517% (0.28 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HG3 GLU- 109 25.19 +/- 7.54 0.150% * 0.0329% (0.18 1.0 0.02 0.02) = 0.001% HA PRO 59 - HG3 GLU- 107 23.65 +/- 5.28 0.168% * 0.0277% (0.15 1.0 0.02 0.02) = 0.001% HA VAL 73 - HG2 GLU- 56 19.69 +/- 5.44 0.130% * 0.0347% (0.19 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HG3 GLU- 75 19.76 +/- 5.32 0.106% * 0.0404% (0.22 1.0 0.02 0.02) = 0.001% HA ALA 11 - HG3 GLU- 75 21.00 +/- 5.43 0.141% * 0.0303% (0.16 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 GLU- 107 16.21 +/- 4.27 0.232% * 0.0174% (0.09 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HG2 GLU- 56 23.38 +/- 7.45 0.279% * 0.0142% (0.08 1.0 0.02 0.02) = 0.001% HA VAL 73 - HG3 GLU- 107 13.37 +/- 3.15 0.261% * 0.0142% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HG2 GLU- 56 20.89 +/- 5.57 0.076% * 0.0395% (0.21 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 10 21.05 +/- 4.24 0.090% * 0.0325% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HG3 GLU- 109 22.54 +/- 7.64 0.170% * 0.0160% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 109 23.38 +/- 6.77 0.185% * 0.0135% (0.07 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HG2 GLU- 56 20.20 +/- 7.35 0.135% * 0.0181% (0.10 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HG3 GLU- 107 25.87 +/- 7.07 0.073% * 0.0331% (0.18 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HG3 GLU- 75 17.87 +/- 3.98 0.163% * 0.0146% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 10 24.06 +/- 6.97 0.090% * 0.0256% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 107 26.48 +/- 6.98 0.066% * 0.0325% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG2 GLU- 56 20.84 +/- 6.16 0.081% * 0.0251% (0.13 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HG3 GLU- 109 24.72 +/- 8.12 0.093% * 0.0213% (0.11 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 109 16.42 +/- 4.25 0.225% * 0.0073% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HG2 GLU- 56 19.58 +/- 4.92 0.090% * 0.0181% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 107 14.69 +/- 4.05 0.221% * 0.0074% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 109 23.20 +/- 5.42 0.059% * 0.0199% (0.11 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 107 24.63 +/- 6.55 0.080% * 0.0136% (0.07 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HG3 GLU- 107 25.90 +/- 7.02 0.049% * 0.0214% (0.11 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 107 24.37 +/- 7.99 0.101% * 0.0102% (0.05 1.0 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 107 24.82 +/- 3.72 0.039% * 0.0201% (0.11 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 109 24.18 +/- 6.95 0.075% * 0.0101% (0.05 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HG3 GLU- 109 21.27 +/- 4.92 0.070% * 0.0073% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HG3 GLU- 109 21.82 +/- 4.82 0.100% * 0.0049% (0.03 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HG3 GLU- 107 23.23 +/- 3.86 0.081% * 0.0049% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1874 (2.24, 2.24, 36.44 ppm): 5 diagonal assignments: HG3 GLU- 10 - HG3 GLU- 10 (0.74) kept HG3 GLU- 75 - HG3 GLU- 75 (0.44) kept HG2 GLU- 56 - HG2 GLU- 56 (0.39) kept 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): 75 chemical-shift based assignments, quality = 0.123, support = 3.63, residual support = 29.1: O HB3 GLU- 75 - HG3 GLU- 75 2.68 +/- 0.29 23.264% * 56.5833% (0.16 10.0 1.00 4.09 36.94) = 68.745% kept O T HB3 GLU- 107 - HG3 GLU- 107 2.42 +/- 0.12 30.209% * 18.7815% (0.05 10.0 10.00 2.73 12.35) = 29.630% kept T HB3 GLU- 107 - HG3 GLU- 109 7.48 +/- 1.31 1.838% * 5.0531% (0.05 1.0 10.00 0.54 0.02) = 0.485% kept HB2 LYS+ 108 - HG3 GLU- 107 5.21 +/- 0.73 3.634% * 1.6265% (0.03 1.0 1.00 2.61 6.96) = 0.309% kept HB3 LYS+ 110 - HG3 GLU- 109 6.34 +/- 0.76 2.139% * 1.5628% (0.03 1.0 1.00 2.53 13.18) = 0.175% kept HB VAL 105 - HG3 GLU- 107 8.14 +/- 1.69 4.334% * 0.7343% (0.13 1.0 1.00 0.30 0.02) = 0.166% kept HB2 LYS+ 108 - HG3 GLU- 109 6.18 +/- 0.88 2.194% * 0.9957% (0.03 1.0 1.00 1.61 7.67) = 0.114% kept T HB2 HIS+ 14 - HG3 GLU- 10 11.37 +/- 2.99 0.724% * 2.5065% (0.69 1.0 10.00 0.02 0.02) = 0.095% T HB2 HIS+ 14 - HG3 GLU- 107 20.48 +/- 7.01 2.715% * 0.4829% (0.13 1.0 10.00 0.02 0.02) = 0.068% HB2 GLU- 18 - HG3 GLU- 10 15.18 +/- 5.34 2.931% * 0.2591% (0.71 1.0 1.00 0.02 0.02) = 0.040% T HB2 HIS+ 14 - HG3 GLU- 75 17.54 +/- 4.99 0.309% * 1.5873% (0.44 1.0 10.00 0.02 0.02) = 0.026% T HB3 GLU- 107 - HG3 GLU- 75 14.94 +/- 4.58 0.598% * 0.6173% (0.17 1.0 10.00 0.02 0.02) = 0.019% T HB2 HIS+ 14 - HG2 GLU- 56 20.49 +/- 7.15 0.163% * 1.3322% (0.37 1.0 10.00 0.02 0.02) = 0.011% T HB3 GLU- 107 - HG3 GLU- 10 24.70 +/- 7.97 0.153% * 0.9748% (0.27 1.0 10.00 0.02 0.02) = 0.008% HB3 GLU- 45 - HG2 GLU- 56 13.94 +/- 4.43 1.551% * 0.0726% (0.20 1.0 1.00 0.02 0.02) = 0.006% HB VAL 105 - HG3 GLU- 75 12.62 +/- 3.05 0.677% * 0.1612% (0.44 1.0 1.00 0.02 0.02) = 0.006% HB2 LYS+ 44 - HG3 GLU- 10 18.70 +/- 4.94 0.538% * 0.1985% (0.55 1.0 1.00 0.02 0.02) = 0.006% HB VAL 105 - HG3 GLU- 109 9.13 +/- 3.03 2.019% * 0.0485% (0.13 1.0 1.00 0.02 0.02) = 0.005% HB2 PRO 112 - HG3 GLU- 10 24.60 +/- 7.22 0.413% * 0.2253% (0.62 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 112 - HG3 GLU- 10 24.60 +/- 7.32 0.383% * 0.2398% (0.66 1.0 1.00 0.02 0.02) = 0.005% HB2 LYS+ 44 - HG2 GLU- 56 15.80 +/- 5.23 0.831% * 0.1055% (0.29 1.0 1.00 0.02 0.02) = 0.005% HB2 GLU- 18 - HG3 GLU- 109 15.26 +/- 6.54 1.658% * 0.0494% (0.14 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 112 - HG3 GLU- 109 9.83 +/- 2.52 1.598% * 0.0457% (0.13 1.0 1.00 0.02 0.02) = 0.004% HB2 GLU- 18 - HG3 GLU- 75 15.19 +/- 3.33 0.414% * 0.1641% (0.45 1.0 1.00 0.02 0.02) = 0.004% T HB2 HIS+ 14 - HG3 GLU- 109 21.13 +/- 5.30 0.137% * 0.4778% (0.13 1.0 10.00 0.02 0.02) = 0.003% HG2 PRO 86 - HG3 GLU- 109 12.76 +/- 3.87 1.409% * 0.0457% (0.13 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 86 - HG2 GLU- 56 20.22 +/- 7.58 0.494% * 0.1274% (0.35 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 86 - HG3 GLU- 75 14.17 +/- 3.67 0.379% * 0.1518% (0.42 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 112 - HG3 GLU- 75 18.31 +/- 5.04 0.364% * 0.1518% (0.42 1.0 1.00 0.02 0.02) = 0.003% HB2 GLU- 18 - HG2 GLU- 56 18.43 +/- 6.12 0.382% * 0.1377% (0.38 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 116 - HG2 GLU- 56 21.99 +/- 6.73 0.390% * 0.1306% (0.36 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - HG2 GLU- 56 19.57 +/- 6.85 0.330% * 0.1353% (0.37 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - HG2 GLU- 56 14.08 +/- 2.97 0.298% * 0.1377% (0.38 1.0 1.00 0.02 0.12) = 0.002% T HB3 GLU- 107 - HG2 GLU- 56 24.54 +/- 7.18 0.071% * 0.5181% (0.14 1.0 10.00 0.02 0.02) = 0.002% HB2 PRO 112 - HG3 GLU- 75 18.36 +/- 4.55 0.256% * 0.1427% (0.39 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 31 - HG2 GLU- 56 15.78 +/- 4.39 0.343% * 0.1055% (0.29 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - HG3 GLU- 109 10.31 +/- 2.34 0.835% * 0.0429% (0.12 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 31 - HG3 GLU- 10 16.19 +/- 4.00 0.180% * 0.1985% (0.55 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HG3 GLU- 75 16.01 +/- 4.04 0.221% * 0.1556% (0.43 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 108 - HG3 GLU- 75 16.24 +/- 5.13 0.732% * 0.0410% (0.11 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 110 - HG3 GLU- 75 16.27 +/- 5.17 0.712% * 0.0410% (0.11 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HG3 GLU- 109 13.54 +/- 3.86 0.623% * 0.0468% (0.13 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HG3 GLU- 10 22.32 +/- 6.23 0.111% * 0.2457% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - HG3 GLU- 10 21.24 +/- 5.70 0.103% * 0.2546% (0.70 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HG3 GLU- 107 13.39 +/- 3.76 0.548% * 0.0462% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HG3 GLU- 75 20.51 +/- 5.93 0.147% * 0.1641% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HG3 GLU- 75 15.26 +/- 2.78 0.181% * 0.1257% (0.35 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HG3 GLU- 10 22.66 +/- 6.06 0.083% * 0.2591% (0.71 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG3 GLU- 10 20.42 +/- 4.77 0.157% * 0.1366% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HG3 GLU- 107 14.86 +/- 3.17 0.356% * 0.0462% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HG3 GLU- 107 15.67 +/- 4.71 0.328% * 0.0473% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HG2 GLU- 56 23.30 +/- 7.38 0.120% * 0.1274% (0.35 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HG3 GLU- 75 18.82 +/- 4.03 0.118% * 0.1257% (0.35 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - HG2 GLU- 56 23.26 +/- 7.35 0.116% * 0.1197% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG3 GLU- 107 10.77 +/- 2.36 1.052% * 0.0125% (0.03 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HG3 GLU- 10 22.26 +/- 4.33 0.054% * 0.2398% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - HG3 GLU- 107 15.28 +/- 2.80 0.281% * 0.0434% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HG3 GLU- 107 16.46 +/- 5.07 0.229% * 0.0499% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HG3 GLU- 109 16.42 +/- 4.52 0.643% * 0.0170% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG2 GLU- 56 23.01 +/- 8.10 0.313% * 0.0344% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HG2 GLU- 56 19.59 +/- 5.41 0.219% * 0.0475% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG3 GLU- 75 19.13 +/- 4.47 0.103% * 0.0865% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 10 20.41 +/- 4.25 0.082% * 0.0893% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 107 14.63 +/- 3.97 0.361% * 0.0172% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 109 17.07 +/- 4.17 0.144% * 0.0378% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 10 25.40 +/- 7.47 0.083% * 0.0648% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 107 17.98 +/- 3.70 0.122% * 0.0382% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 10 24.18 +/- 6.46 0.067% * 0.0648% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 109 22.15 +/- 5.84 0.114% * 0.0260% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 GLU- 109 22.97 +/- 4.92 0.067% * 0.0378% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG2 GLU- 56 24.82 +/- 7.32 0.073% * 0.0344% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 109 24.92 +/- 4.28 0.038% * 0.0494% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 GLU- 107 24.25 +/- 4.02 0.046% * 0.0382% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 107 25.69 +/- 4.78 0.035% * 0.0499% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 107 23.70 +/- 4.36 0.062% * 0.0263% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 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 = 6.61: HA ILE 68 - HB3 PRO 31 5.41 +/- 1.84 100.000% *100.0000% (0.08 2.36 6.61) = 100.000% kept Distance limit 5.50 A violated in 3 structures by 0.77 A, kept. Peak 1894 (2.07, 2.06, 36.16 ppm): 14 chemical-shift based assignments, quality = 0.0302, support = 0.413, residual support = 2.68: HB2 LEU 43 - HB3 PRO 31 6.70 +/- 1.97 23.279% * 59.5958% (0.03 0.47 3.10) = 86.416% kept HA1 GLY 58 - HB3 PRO 31 12.32 +/- 4.02 9.344% * 5.8742% (0.01 0.12 0.02) = 3.419% kept HB3 GLU- 75 - HB3 PRO 31 13.58 +/- 2.87 7.321% * 5.6050% (0.07 0.02 0.02) = 2.556% kept HB3 LYS+ 120 - HB3 PRO 31 18.36 +/- 5.91 4.492% * 5.6869% (0.07 0.02 0.02) = 1.591% kept HB2 GLU- 45 - HB3 PRO 31 11.65 +/- 3.54 9.066% * 2.3121% (0.03 0.02 0.02) = 1.306% kept HB VAL 62 - HB3 PRO 31 11.72 +/- 3.48 11.774% * 1.0789% (0.01 0.02 0.02) = 0.791% kept HD3 LYS+ 110 - HB3 PRO 31 17.75 +/- 4.98 3.516% * 3.4878% (0.04 0.02 0.02) = 0.764% kept HB VAL 65 - HB3 PRO 31 11.96 +/- 3.41 9.845% * 0.9505% (0.01 0.02 0.02) = 0.583% kept HG3 ARG+ 53 - HB3 PRO 31 16.92 +/- 2.67 1.533% * 6.0386% (0.07 0.02 0.02) = 0.577% kept HB2 LYS+ 110 - HB3 PRO 31 17.15 +/- 4.15 2.930% * 2.9987% (0.03 0.02 0.02) = 0.547% kept HB3 GLU- 10 - HB3 PRO 31 16.45 +/- 4.02 3.595% * 1.9015% (0.02 0.02 0.02) = 0.426% kept HB VAL 87 - HB3 PRO 31 14.21 +/- 4.25 5.823% * 1.0789% (0.01 0.02 0.02) = 0.391% kept HG3 PRO 86 - HB3 PRO 31 13.62 +/- 3.40 5.783% * 1.0789% (0.01 0.02 0.02) = 0.389% kept HB VAL 125 - HB3 PRO 31 22.01 +/- 6.21 1.699% * 2.3121% (0.03 0.02 0.02) = 0.245% kept Distance limit 4.20 A violated in 9 structures by 1.28 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 = 0.83, support = 1.51, residual support = 3.0: HN LYS+ 60 - HB2 LYS+ 66 8.16 +/- 2.81 35.490% * 81.2418% (0.85 1.60 3.25) = 92.389% kept HN ASN 57 - HB2 LYS+ 66 12.48 +/- 2.79 12.227% * 17.2883% (0.54 0.54 0.02) = 6.773% kept HN LYS+ 32 - HB2 LYS+ 66 10.56 +/- 3.98 25.605% * 0.7782% (0.65 0.02 0.02) = 0.639% kept HN LYS+ 32 - HB3 LYS+ 72 11.68 +/- 2.89 12.716% * 0.2210% (0.19 0.02 0.02) = 0.090% HN LYS+ 60 - HB3 LYS+ 72 17.09 +/- 3.91 8.177% * 0.2885% (0.24 0.02 0.02) = 0.076% HN ASN 57 - HB3 LYS+ 72 17.98 +/- 4.09 5.786% * 0.1821% (0.15 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 7 structures by 1.44 A, kept. Peak 1912 (4.43, 1.66, 34.55 ppm): 12 chemical-shift based assignments, quality = 0.624, support = 1.21, residual support = 0.891: HA VAL 73 - HB3 MET 97 7.28 +/- 3.03 21.713% * 53.4642% (0.72 1.46 1.25) = 67.050% kept HA VAL 99 - HB3 MET 97 6.56 +/- 0.98 20.265% * 17.3414% (0.36 0.94 0.24) = 20.298% kept HA LYS+ 66 - HB3 MET 97 11.63 +/- 4.11 10.929% * 10.1570% (0.61 0.33 0.02) = 6.412% kept HA ASN 89 - HB3 MET 97 11.40 +/- 2.99 4.814% * 12.2455% (0.62 0.39 0.02) = 3.405% kept HA ILE 100 - HB3 MET 97 7.94 +/- 1.42 10.750% * 2.7118% (0.12 0.44 0.02) = 1.684% kept HA LYS+ 111 - HB3 MET 97 18.69 +/- 5.80 7.384% * 0.9007% (0.89 0.02 0.02) = 0.384% kept HA ILE 101 - HB3 MET 97 8.92 +/- 2.00 9.280% * 0.6021% (0.14 0.09 0.02) = 0.323% kept HA CYS 121 - HB3 MET 97 16.18 +/- 4.98 3.805% * 0.6541% (0.64 0.02 0.02) = 0.144% kept HA HIS+ 14 - HB3 MET 97 15.68 +/- 4.84 5.906% * 0.4038% (0.40 0.02 0.02) = 0.138% kept HB THR 24 - HB3 MET 97 17.92 +/- 3.90 2.103% * 0.8987% (0.88 0.02 0.02) = 0.109% kept HA THR 24 - HB3 MET 97 17.04 +/- 3.48 1.507% * 0.3703% (0.36 0.02 0.02) = 0.032% HA GLU- 50 - HB3 MET 97 16.67 +/- 3.73 1.545% * 0.2504% (0.25 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 1 structures by 0.15 A, kept. Peak 1913 (4.37, 1.85, 34.50 ppm): 32 chemical-shift based assignments, quality = 0.548, support = 2.4, residual support = 8.11: HA LYS+ 60 - HB2 LYS+ 66 7.66 +/- 3.13 13.959% * 35.3681% (0.87 1.57 3.25) = 39.964% kept HA VAL 73 - HB3 LYS+ 72 4.86 +/- 0.42 16.770% * 24.0976% (0.23 3.98 16.99) = 32.711% kept HB THR 61 - HB2 LYS+ 66 7.58 +/- 2.71 11.443% * 10.7773% (0.19 2.17 2.00) = 9.982% kept HA VAL 73 - HB2 LYS+ 66 14.22 +/- 4.60 7.617% * 16.0008% (0.97 0.64 0.02) = 9.865% kept HA VAL 94 - HB3 LYS+ 72 5.93 +/- 3.65 18.039% * 3.3597% (0.04 3.59 21.51) = 4.906% kept HA ASN 89 - HB3 LYS+ 72 8.36 +/- 3.27 8.648% * 2.5996% (0.18 0.55 0.02) = 1.820% kept HA ASN 57 - HB2 LYS+ 66 12.70 +/- 3.40 1.744% * 2.4149% (0.78 0.12 0.02) = 0.341% kept HA2 GLY 26 - HB2 LYS+ 66 15.08 +/- 4.12 2.918% * 0.4835% (0.94 0.02 0.02) = 0.114% kept HA1 GLY 26 - HB2 LYS+ 66 15.36 +/- 3.92 2.766% * 0.3442% (0.67 0.02 0.02) = 0.077% HA THR 38 - HB2 LYS+ 66 14.72 +/- 2.95 1.006% * 0.4835% (0.94 0.02 0.02) = 0.039% HA ALA 37 - HB2 LYS+ 66 16.56 +/- 3.62 0.623% * 0.4185% (0.81 0.02 0.02) = 0.021% HA LYS+ 117 - HB2 LYS+ 66 19.72 +/- 4.80 0.490% * 0.4494% (0.87 0.02 0.02) = 0.018% HB3 HIS+ 4 - HB2 LYS+ 66 18.92 +/- 5.79 0.429% * 0.4999% (0.97 0.02 0.02) = 0.017% HA TRP 51 - HB2 LYS+ 66 14.54 +/- 2.43 0.733% * 0.2837% (0.55 0.02 0.02) = 0.017% HA ASN 89 - HB2 LYS+ 66 15.15 +/- 2.50 0.509% * 0.3903% (0.75 0.02 0.02) = 0.016% HA LYS+ 117 - HB3 LYS+ 72 15.05 +/- 3.41 1.095% * 0.1087% (0.21 0.02 0.02) = 0.010% HA MET 1 - HB2 LYS+ 66 22.26 +/- 6.18 0.280% * 0.4012% (0.78 0.02 0.02) = 0.009% HA HIS+ 3 - HB2 LYS+ 66 19.65 +/- 6.08 0.389% * 0.2837% (0.55 0.02 0.02) = 0.009% HA2 GLY 26 - HB3 LYS+ 72 17.66 +/- 3.24 0.795% * 0.1169% (0.23 0.02 0.02) = 0.008% HB3 HIS+ 4 - HB3 LYS+ 72 20.53 +/- 5.10 0.701% * 0.1209% (0.23 0.02 0.02) = 0.007% HA1 GLY 26 - HB3 LYS+ 72 17.95 +/- 3.60 0.977% * 0.0832% (0.16 0.02 0.02) = 0.007% HA ASN 57 - HB3 LYS+ 72 18.36 +/- 4.45 0.793% * 0.0970% (0.19 0.02 0.02) = 0.006% HA SER 88 - HB3 LYS+ 72 10.85 +/- 3.50 2.451% * 0.0302% (0.06 0.02 0.02) = 0.006% HA LYS+ 60 - HB3 LYS+ 72 16.78 +/- 4.07 0.668% * 0.1087% (0.21 0.02 0.02) = 0.006% HA VAL 94 - HB2 LYS+ 66 15.20 +/- 3.74 0.773% * 0.0773% (0.15 0.02 0.02) = 0.005% HA SER 88 - HB2 LYS+ 66 16.74 +/- 3.24 0.429% * 0.1249% (0.24 0.02 0.02) = 0.004% HA THR 38 - HB3 LYS+ 72 15.27 +/- 2.56 0.454% * 0.1169% (0.23 0.02 0.02) = 0.004% HA ALA 37 - HB3 LYS+ 72 16.85 +/- 3.00 0.388% * 0.1012% (0.20 0.02 0.02) = 0.003% HB THR 61 - HB3 LYS+ 72 16.45 +/- 3.88 1.208% * 0.0240% (0.05 0.02 0.02) = 0.002% HA TRP 51 - HB3 LYS+ 72 19.02 +/- 3.30 0.418% * 0.0686% (0.13 0.02 0.02) = 0.002% HA MET 1 - HB3 LYS+ 72 23.00 +/- 5.99 0.221% * 0.0970% (0.19 0.02 0.02) = 0.002% HA HIS+ 3 - HB3 LYS+ 72 20.64 +/- 4.87 0.268% * 0.0686% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1914 (2.24, 1.67, 34.43 ppm): 24 chemical-shift based assignments, quality = 0.438, support = 0.597, residual support = 0.143: HG3 GLU- 75 - HB3 MET 97 10.64 +/- 3.32 5.420% * 54.5543% (0.62 0.88 0.25) = 49.962% kept HG3 GLU- 75 - HB VAL 99 9.92 +/- 3.84 11.033% * 8.4444% (0.19 0.44 0.02) = 15.743% kept HB VAL 80 - HB3 MET 97 15.37 +/- 4.54 5.619% * 10.7114% (0.41 0.26 0.02) = 10.170% kept HG3 GLU- 18 - HB3 MET 97 10.67 +/- 2.95 7.909% * 6.9557% (0.34 0.21 0.11) = 9.296% kept HG3 MET 126 - HB3 MET 97 17.62 +/- 9.79 5.741% * 6.7065% (0.18 0.38 0.02) = 6.506% kept HA1 GLY 58 - HB VAL 99 12.15 +/- 5.37 9.099% * 2.7073% (0.08 0.35 0.02) = 4.162% kept HG3 GLU- 18 - HB VAL 99 13.78 +/- 3.38 3.039% * 1.1524% (0.10 0.11 0.02) = 0.592% kept HG3 GLU- 10 - HB3 MET 97 18.19 +/- 4.71 2.733% * 1.2534% (0.63 0.02 0.02) = 0.579% kept HG3 GLU- 10 - HB VAL 99 18.25 +/- 5.65 4.773% * 0.3906% (0.20 0.02 0.02) = 0.315% kept HG3 MET 118 - HB VAL 99 17.45 +/- 7.23 6.227% * 0.2737% (0.14 0.02 0.02) = 0.288% kept HG3 GLU- 109 - HB3 MET 97 17.36 +/- 5.12 3.845% * 0.4362% (0.22 0.02 0.02) = 0.283% kept HG2 GLU- 56 - HB VAL 99 16.21 +/- 5.40 3.980% * 0.3845% (0.19 0.02 0.02) = 0.259% kept HG3 MET 118 - HB3 MET 97 17.61 +/- 4.56 1.717% * 0.8783% (0.44 0.02 0.02) = 0.255% kept HG3 GLU- 107 - HB3 MET 97 17.39 +/- 4.09 2.215% * 0.6224% (0.31 0.02 0.02) = 0.233% kept HA1 GLY 58 - HB3 MET 97 14.46 +/- 4.00 2.683% * 0.5016% (0.25 0.02 0.02) = 0.227% kept HB3 PRO 52 - HB3 MET 97 20.90 +/- 3.60 1.122% * 1.0239% (0.51 0.02 0.02) = 0.194% kept HG2 GLU- 56 - HB3 MET 97 18.50 +/- 4.68 0.920% * 1.2340% (0.62 0.02 0.02) = 0.192% kept HB2 GLU- 50 - HB3 MET 97 15.71 +/- 3.75 1.652% * 0.5733% (0.29 0.02 0.02) = 0.160% kept HB2 GLU- 50 - HB VAL 99 13.26 +/- 3.13 4.771% * 0.1786% (0.09 0.02 0.02) = 0.144% kept HG3 MET 126 - HB VAL 99 19.68 +/- 9.80 7.285% * 0.1108% (0.06 0.02 0.02) = 0.136% kept HB3 PRO 52 - HB VAL 99 18.34 +/- 4.03 2.017% * 0.3191% (0.16 0.02 0.02) = 0.109% kept HB VAL 80 - HB VAL 99 15.95 +/- 4.33 2.126% * 0.2578% (0.13 0.02 0.02) = 0.093% HG3 GLU- 109 - HB VAL 99 19.11 +/- 3.38 3.194% * 0.1359% (0.07 0.02 0.02) = 0.073% HG3 GLU- 107 - HB VAL 99 19.47 +/- 2.56 0.880% * 0.1939% (0.10 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 3 structures by 0.52 A, kept. Too many assignments. Peak unassigned. Peak 1915 (2.14, 2.36, 34.32 ppm): 9 chemical-shift based assignments, quality = 0.26, support = 3.25, residual support = 36.2: O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 95.186% * 98.2569% (0.26 10.0 1.00 3.25 36.21) = 99.993% kept T HB2 ASP- 28 - HB2 LYS+ 78 17.71 +/- 4.31 0.200% * 1.2828% (0.34 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 75 - HB2 LYS+ 78 7.53 +/- 1.95 2.355% * 0.0985% (0.26 1.0 1.00 0.02 0.02) = 0.002% HG3 GLN 102 - HB2 LYS+ 78 13.38 +/- 3.29 1.413% * 0.1241% (0.33 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 104 - HB2 LYS+ 78 12.97 +/- 3.11 0.453% * 0.0254% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HB2 LYS+ 78 21.94 +/- 4.52 0.082% * 0.1283% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LYS+ 78 20.59 +/- 4.46 0.120% * 0.0299% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 LYS+ 78 23.31 +/- 5.19 0.097% * 0.0286% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB2 LYS+ 78 20.19 +/- 3.81 0.095% * 0.0254% (0.07 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 1916 (1.68, 1.85, 34.48 ppm): 10 chemical-shift based assignments, quality = 0.498, support = 0.371, residual support = 0.224: HB3 MET 126 - HB2 LYS+ 66 22.15 +/-10.18 11.344% * 72.9739% (0.49 0.48 0.30) = 72.431% kept HB3 MET 126 - HB3 LYS+ 72 17.53 +/- 9.12 10.894% * 10.2035% (0.17 0.20 0.02) = 9.726% kept HB VAL 99 - HB2 LYS+ 66 13.43 +/- 4.47 15.483% * 5.3168% (0.87 0.02 0.02) = 7.203% kept HD3 LYS+ 55 - HB2 LYS+ 66 14.63 +/- 4.16 12.164% * 5.3168% (0.87 0.02 0.02) = 5.659% kept HB VAL 99 - HB3 LYS+ 72 11.46 +/- 3.05 17.853% * 1.8315% (0.30 0.02 0.02) = 2.861% kept HD3 LYS+ 55 - HB3 LYS+ 72 19.55 +/- 4.99 5.241% * 1.8315% (0.30 0.02 0.02) = 0.840% kept HB2 HIS+ 8 - HB2 LYS+ 66 20.27 +/- 4.70 5.675% * 0.9394% (0.15 0.02 0.02) = 0.466% kept HG3 ARG+ 84 - HB3 LYS+ 72 13.11 +/- 3.22 12.600% * 0.3236% (0.05 0.02 0.02) = 0.357% kept HG3 ARG+ 84 - HB2 LYS+ 66 20.59 +/- 5.08 3.872% * 0.9394% (0.15 0.02 0.02) = 0.318% kept HB2 HIS+ 8 - HB3 LYS+ 72 19.91 +/- 5.83 4.875% * 0.3236% (0.05 0.02 0.02) = 0.138% kept Distance limit 4.76 A violated in 14 structures by 2.68 A, kept. Not enough total support, support cutoff is 0.48 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): 16 chemical-shift based assignments, quality = 0.55, support = 4.17, residual support = 42.6: O HB2 LYS+ 72 - HB3 LYS+ 72 1.75 +/- 0.00 67.999% * 41.2974% (0.55 10.0 1.00 3.86 42.93) = 76.812% kept O HG3 LYS+ 72 - HB3 LYS+ 72 2.76 +/- 0.29 19.439% * 42.1317% (0.56 10.0 1.00 5.32 42.93) = 22.402% kept T HG LEU 74 - HB3 LYS+ 72 7.29 +/- 1.71 2.193% * 8.1890% (0.11 1.0 10.00 2.00 2.18) = 0.491% kept T HG LEU 74 - HB2 LYS+ 66 12.55 +/- 4.65 1.308% * 8.0583% (0.11 1.0 10.00 2.29 1.43) = 0.288% kept HB2 LYS+ 72 - HB2 LYS+ 66 12.85 +/- 3.82 1.574% * 0.0406% (0.54 1.0 1.00 0.02 0.02) = 0.002% QB ALA 70 - HB3 LYS+ 72 5.96 +/- 1.45 3.508% * 0.0094% (0.13 1.0 1.00 0.02 2.13) = 0.001% HG3 LYS+ 72 - HB2 LYS+ 66 13.30 +/- 4.27 0.729% * 0.0415% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG LEU 9 - HB2 LYS+ 66 18.50 +/- 6.15 0.813% * 0.0235% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG LEU 43 - HB2 LYS+ 66 10.47 +/- 1.82 0.486% * 0.0360% (0.48 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB3 LYS+ 72 14.65 +/- 4.04 0.366% * 0.0389% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HB3 LYS+ 72 12.25 +/- 1.63 0.247% * 0.0365% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 LYS+ 72 11.24 +/- 2.58 0.460% * 0.0130% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG LEU 9 - HB3 LYS+ 72 18.84 +/- 5.86 0.180% * 0.0239% (0.32 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HB2 LYS+ 66 10.88 +/- 1.69 0.445% * 0.0092% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LYS+ 66 17.30 +/- 5.07 0.192% * 0.0128% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB2 LYS+ 66 21.35 +/- 3.51 0.059% * 0.0383% (0.51 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 1919 (1.11, 1.85, 34.53 ppm): 16 chemical-shift based assignments, quality = 0.783, support = 1.97, residual support = 1.8: QG2 THR 61 - HB2 LYS+ 66 6.17 +/- 2.09 14.282% * 37.3425% (0.87 1.80 2.00) = 51.790% kept HG LEU 74 - HB2 LYS+ 66 12.55 +/- 4.65 7.268% * 49.1049% (0.89 2.29 1.43) = 34.657% kept HG LEU 74 - HB3 LYS+ 72 7.29 +/- 1.71 10.956% * 9.2115% (0.19 2.00 2.18) = 9.801% kept QG2 THR 95 - HB3 LYS+ 72 6.67 +/- 3.29 12.674% * 1.5776% (0.03 2.22 2.97) = 1.942% kept HG3 LYS+ 32 - HB2 LYS+ 66 11.26 +/- 4.74 9.954% * 0.8726% (0.28 0.13 0.02) = 0.843% kept QG2 THR 96 - HB3 LYS+ 72 7.45 +/- 2.61 6.993% * 0.6693% (0.15 0.18 0.02) = 0.455% kept QG2 THR 96 - HB2 LYS+ 66 11.71 +/- 4.57 8.697% * 0.3446% (0.72 0.02 0.02) = 0.291% kept QB ALA 33 - HB2 LYS+ 66 11.44 +/- 4.44 5.795% * 0.1328% (0.28 0.02 0.02) = 0.075% QG2 THR 95 - HB2 LYS+ 66 12.15 +/- 4.68 7.979% * 0.0664% (0.14 0.02 0.02) = 0.051% QG2 THR 61 - HB3 LYS+ 72 13.69 +/- 3.25 5.637% * 0.0890% (0.19 0.02 0.02) = 0.049% QG2 THR 79 - HB2 LYS+ 66 18.70 +/- 5.12 0.583% * 0.2610% (0.54 0.02 0.02) = 0.015% HG3 LYS+ 32 - HB3 LYS+ 72 12.87 +/- 3.98 4.910% * 0.0285% (0.06 0.02 0.02) = 0.014% QG2 THR 79 - HB3 LYS+ 72 12.12 +/- 3.08 1.438% * 0.0560% (0.12 0.02 0.02) = 0.008% QB ALA 33 - HB3 LYS+ 72 11.35 +/- 2.32 2.048% * 0.0285% (0.06 0.02 0.02) = 0.006% HD3 LYS+ 111 - HB2 LYS+ 66 23.03 +/- 4.94 0.198% * 0.1769% (0.37 0.02 0.02) = 0.003% HD3 LYS+ 111 - HB3 LYS+ 72 18.56 +/- 4.86 0.587% * 0.0379% (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 = 0.567, support = 2.97, residual support = 4.06: HG LEU 74 - HB3 MET 97 7.89 +/- 2.26 20.646% * 74.0102% (0.69 3.76 4.88) = 67.456% kept QG2 THR 96 - HB3 MET 97 5.44 +/- 0.85 28.385% * 13.6788% (0.31 1.54 3.62) = 17.141% kept QG2 THR 95 - HB3 MET 97 5.67 +/- 1.94 33.647% * 9.6963% (0.29 1.19 0.99) = 14.403% kept QG2 THR 79 - HB3 MET 97 13.75 +/- 3.85 9.889% * 2.1775% (0.64 0.12 0.02) = 0.951% kept QG2 THR 61 - HB3 MET 97 13.68 +/- 2.26 2.173% * 0.3759% (0.66 0.02 0.02) = 0.036% HD3 LYS+ 111 - HB3 MET 97 20.21 +/- 6.31 5.261% * 0.0613% (0.11 0.02 0.02) = 0.014% 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 = 0.53, support = 2.07, residual support = 2.26: HG LEU 74 - HB3 MET 97 7.89 +/- 2.26 10.156% * 42.2838% (0.46 3.76 4.88) = 40.159% kept HG13 ILE 68 - HB3 MET 97 7.77 +/- 2.56 12.917% * 19.3709% (0.76 1.04 0.43) = 23.398% kept QG2 VAL 73 - HB3 MET 97 7.02 +/- 3.06 17.149% * 8.6462% (0.31 1.14 1.25) = 13.866% kept QD1 LEU 67 - HB3 MET 97 9.81 +/- 3.13 8.229% * 12.7517% (0.79 0.65 0.02) = 9.813% kept QG2 VAL 99 - HB3 MET 97 6.31 +/- 1.72 14.717% * 6.3303% (0.28 0.92 0.24) = 8.713% kept QG1 VAL 80 - HB3 MET 97 12.63 +/- 3.17 4.159% * 8.4690% (0.68 0.50 0.02) = 3.294% kept QG1 VAL 47 - HB3 MET 97 11.46 +/- 3.47 3.846% * 0.4013% (0.81 0.02 0.02) = 0.144% kept QG2 VAL 105 - HB3 MET 97 10.34 +/- 2.96 3.618% * 0.4040% (0.82 0.02 0.02) = 0.137% kept QG1 VAL 122 - HB3 MET 97 13.61 +/- 5.63 4.323% * 0.2781% (0.56 0.02 0.02) = 0.112% kept QG2 VAL 87 - HB3 MET 97 13.75 +/- 3.69 2.688% * 0.3830% (0.77 0.02 0.02) = 0.096% QG2 VAL 47 - HB3 MET 97 11.58 +/- 3.37 4.674% * 0.2130% (0.43 0.02 0.02) = 0.093% QG2 VAL 125 - HB3 MET 97 15.05 +/- 6.32 3.906% * 0.1971% (0.40 0.02 0.02) = 0.072% QG2 VAL 122 - HB3 MET 97 14.05 +/- 5.65 7.265% * 0.0901% (0.18 0.02 0.02) = 0.061% QG1 VAL 40 - HB3 MET 97 11.82 +/- 3.19 2.352% * 0.1815% (0.37 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1922 (8.59, 1.88, 34.05 ppm): 4 chemical-shift based assignments, quality = 0.216, support = 4.75, residual support = 17.0: HN VAL 73 - HB3 LYS+ 72 3.44 +/- 0.67 77.803% * 98.5159% (0.22 4.75 16.99) = 99.861% kept HN LYS+ 20 - HB3 LYS+ 72 8.50 +/- 2.24 17.834% * 0.4769% (0.25 0.02 0.02) = 0.111% kept HN VAL 80 - HB3 LYS+ 72 13.45 +/- 3.11 2.591% * 0.4952% (0.26 0.02 0.02) = 0.017% HN THR 39 - HB3 LYS+ 72 14.55 +/- 2.30 1.772% * 0.5120% (0.27 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1923 (8.32, 2.18, 33.96 ppm): 49 chemical-shift based assignments, quality = 0.711, support = 0.814, residual support = 1.12: HN VAL 99 - HG2 GLN 102 8.51 +/- 2.88 8.115% * 24.2071% (0.78 0.89 0.74) = 37.584% kept HN VAL 99 - HG2 GLN 16 11.21 +/- 5.86 7.017% * 19.9228% (0.77 0.74 1.61) = 26.749% kept HN VAL 99 - HG3 GLN 16 11.67 +/- 6.06 5.211% * 23.1132% (0.70 0.95 1.61) = 23.045% kept HN VAL 99 - HG3 GLN 102 9.16 +/- 2.85 5.206% * 4.9438% (0.13 1.09 0.74) = 4.924% kept HN ASN 76 - HG2 GLN 16 15.77 +/- 4.32 0.904% * 8.1503% (0.96 0.24 0.02) = 1.409% kept HN ASN 76 - HB3 LYS+ 78 6.59 +/- 1.30 6.592% * 1.0891% (0.14 0.22 0.02) = 1.374% kept HN ASN 76 - HG3 GLN 16 16.05 +/- 4.19 0.657% * 7.4024% (0.87 0.24 0.02) = 0.930% kept HN ASN 76 - HG2 GLN 102 10.00 +/- 3.40 5.684% * 0.6815% (0.98 0.02 0.02) = 0.741% kept HN ALA 91 - HG2 GLN 16 12.25 +/- 3.23 1.680% * 1.7052% (0.27 0.18 0.02) = 0.548% kept HN ALA 91 - HG3 GLN 16 12.42 +/- 3.34 1.550% * 1.5487% (0.24 0.18 0.02) = 0.459% kept HN GLY 114 - HG2 GLN 102 14.29 +/- 4.07 2.708% * 0.6769% (0.97 0.02 0.02) = 0.351% kept HN GLU- 50 - HG2 GLN 102 13.42 +/- 3.97 3.141% * 0.4418% (0.63 0.02 0.02) = 0.266% kept HN ASN 76 - HG2 MET 126 17.48 +/- 7.79 2.216% * 0.4633% (0.66 0.02 0.02) = 0.196% kept HN GLY 114 - HG2 GLN 16 16.85 +/- 4.98 1.147% * 0.6646% (0.95 0.02 0.02) = 0.146% kept HN ALA 91 - HG2 GLN 102 10.69 +/- 2.69 3.268% * 0.1899% (0.27 0.02 0.02) = 0.119% kept HN GLY 114 - HG3 GLN 16 17.03 +/- 4.97 0.915% * 0.6036% (0.87 0.02 0.02) = 0.106% kept HN VAL 99 - HG2 MET 126 19.21 +/- 9.67 1.350% * 0.3718% (0.53 0.02 0.02) = 0.096% HN GLY 114 - HG3 GLN 102 14.00 +/- 4.27 4.328% * 0.1126% (0.16 0.02 0.02) = 0.093% HN GLU- 50 - HG2 GLN 16 15.02 +/- 4.09 1.004% * 0.4338% (0.62 0.02 0.02) = 0.083% HN GLU- 50 - HG2 MET 126 25.26 +/-11.01 1.412% * 0.3004% (0.43 0.02 0.02) = 0.081% HN GLY 114 - HG2 MET 126 22.33 +/- 8.39 0.918% * 0.4602% (0.66 0.02 0.02) = 0.081% HN ASN 76 - HG3 MET 126 17.32 +/- 8.09 2.674% * 0.1438% (0.21 0.02 0.02) = 0.074% HN ASN 76 - HG3 GLN 102 10.32 +/- 2.94 3.389% * 0.1134% (0.16 0.02 0.02) = 0.073% HN GLU- 50 - HG3 GLN 16 15.41 +/- 4.54 0.972% * 0.3939% (0.57 0.02 0.02) = 0.073% HN GLU- 50 - HG3 GLN 102 13.93 +/- 4.10 2.996% * 0.0735% (0.11 0.02 0.02) = 0.042% HN VAL 99 - HG3 MET 126 18.79 +/-10.07 1.841% * 0.1154% (0.17 0.02 0.02) = 0.041% HN LEU 9 - HG2 GLN 16 13.16 +/- 4.07 1.740% * 0.1174% (0.17 0.02 0.02) = 0.039% HN LEU 9 - HG3 GLN 16 13.10 +/- 3.81 1.583% * 0.1067% (0.15 0.02 0.02) = 0.032% HN GLY 114 - HG3 MET 126 22.23 +/- 8.56 1.027% * 0.1428% (0.20 0.02 0.02) = 0.028% HN GLU- 109 - HG2 GLN 16 18.25 +/- 4.57 1.227% * 0.1174% (0.17 0.02 0.02) = 0.028% HN GLU- 50 - HG3 MET 126 24.87 +/-10.92 1.467% * 0.0932% (0.13 0.02 0.02) = 0.026% HN GLU- 109 - HG3 GLN 16 18.24 +/- 4.64 1.113% * 0.1067% (0.15 0.02 0.02) = 0.023% HN ALA 91 - HG3 GLN 102 10.54 +/- 3.04 3.449% * 0.0316% (0.05 0.02 0.02) = 0.021% HN LEU 9 - HG2 GLN 102 18.67 +/- 4.02 0.895% * 0.1196% (0.17 0.02 0.02) = 0.020% HN ALA 91 - HG2 MET 126 21.44 +/- 8.39 0.665% * 0.1291% (0.19 0.02 0.02) = 0.016% HN GLU- 109 - HG2 GLN 102 15.20 +/- 3.11 0.694% * 0.1196% (0.17 0.02 0.02) = 0.016% HN VAL 99 - HB3 LYS+ 78 14.79 +/- 3.93 0.847% * 0.0783% (0.11 0.02 0.02) = 0.013% HN GLY 114 - HB3 LYS+ 78 20.05 +/- 3.39 0.568% * 0.0969% (0.14 0.02 0.02) = 0.011% HN ALA 91 - HG3 MET 126 21.10 +/- 8.77 1.074% * 0.0401% (0.06 0.02 0.02) = 0.008% HN ALA 91 - HB3 LYS+ 78 15.97 +/- 4.00 1.456% * 0.0272% (0.04 0.02 0.02) = 0.008% HN GLU- 109 - HG2 MET 126 23.14 +/- 6.69 0.370% * 0.0813% (0.12 0.02 0.02) = 0.006% HN LEU 9 - HG3 GLN 102 19.08 +/- 4.21 1.063% * 0.0199% (0.03 0.02 0.02) = 0.004% HN GLU- 109 - HG3 GLN 102 14.88 +/- 3.48 1.006% * 0.0199% (0.03 0.02 0.02) = 0.004% HN GLU- 109 - HB3 LYS+ 78 18.53 +/- 6.12 1.092% * 0.0171% (0.02 0.02 0.02) = 0.004% HN LEU 9 - HB3 LYS+ 78 24.62 +/- 6.85 0.866% * 0.0171% (0.02 0.02 0.02) = 0.003% HN GLU- 109 - HG3 MET 126 23.13 +/- 7.06 0.487% * 0.0252% (0.04 0.02 0.02) = 0.002% HN LEU 9 - HG2 MET 126 28.83 +/- 6.95 0.128% * 0.0813% (0.12 0.02 0.02) = 0.002% HN GLU- 50 - HB3 LYS+ 78 22.53 +/- 4.10 0.156% * 0.0633% (0.09 0.02 0.02) = 0.002% HN LEU 9 - HG3 MET 126 28.41 +/- 7.34 0.131% * 0.0252% (0.04 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1924 (8.22, 1.85, 33.99 ppm): 12 chemical-shift based assignments, quality = 0.636, support = 3.98, residual support = 20.3: HN VAL 94 - HB3 LYS+ 72 6.17 +/- 3.37 28.496% * 91.0304% (0.64 4.20 21.51) = 94.333% kept HN VAL 105 - HB3 LYS+ 72 8.68 +/- 3.83 22.350% * 6.4567% (0.63 0.30 0.02) = 5.248% kept HN LEU 67 - HB3 LYS+ 72 10.20 +/- 3.16 13.802% * 0.2364% (0.35 0.02 0.02) = 0.119% kept HN MET 118 - HB3 LYS+ 72 14.91 +/- 3.24 5.397% * 0.2544% (0.38 0.02 0.02) = 0.050% HN GLY 58 - HB3 LYS+ 72 16.99 +/- 3.87 4.660% * 0.2907% (0.43 0.02 0.02) = 0.049% HN GLU- 45 - HB3 LYS+ 72 14.02 +/- 2.98 3.338% * 0.3434% (0.51 0.02 0.02) = 0.042% HN LYS+ 81 - HB3 LYS+ 72 14.22 +/- 3.12 4.751% * 0.2364% (0.35 0.02 0.02) = 0.041% HN LYS+ 117 - HB3 LYS+ 72 13.75 +/- 3.49 6.507% * 0.1533% (0.23 0.02 0.02) = 0.036% HN SER 49 - HB3 LYS+ 72 15.72 +/- 3.07 2.285% * 0.3598% (0.53 0.02 0.02) = 0.030% HN ALA 11 - HB3 LYS+ 72 18.90 +/- 5.23 1.995% * 0.3753% (0.55 0.02 0.02) = 0.027% HN ALA 33 - HB3 LYS+ 72 12.70 +/- 2.75 4.609% * 0.0787% (0.12 0.02 0.02) = 0.013% HN GLU- 12 - HB3 LYS+ 72 18.72 +/- 4.71 1.809% * 0.1847% (0.27 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 3 structures by 0.35 A, kept. Peak 1925 (7.97, 1.87, 34.08 ppm): 2 chemical-shift based assignments, quality = 0.414, support = 4.59, residual support = 42.9: O HN LYS+ 72 - HB3 LYS+ 72 3.06 +/- 0.43 98.335% * 99.9063% (0.41 10.0 4.59 42.93) = 99.998% kept HN LEU 43 - HB3 LYS+ 72 12.98 +/- 1.52 1.665% * 0.0937% (0.39 1.0 0.02 0.02) = 0.002% 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): 36 chemical-shift based assignments, quality = 0.604, support = 2.01, residual support = 6.13: HA ASN 15 - HG3 GLN 16 4.63 +/- 1.00 19.049% * 29.7019% (0.61 1.87 5.49) = 43.858% kept HA ASN 15 - HG2 GLN 16 5.25 +/- 1.16 14.393% * 37.8223% (0.73 1.99 5.49) = 42.200% kept HA ASN 89 - HG2 GLN 102 7.87 +/- 2.08 8.377% * 17.2875% (0.22 3.02 12.48) = 11.226% kept HA ASN 89 - HG2 GLN 16 10.84 +/- 3.26 2.733% * 4.8571% (0.25 0.75 0.02) = 1.029% kept HA ASN 89 - HG3 GLN 16 11.17 +/- 3.35 1.860% * 4.0621% (0.21 0.75 0.02) = 0.586% kept HA ASP- 115 - HG2 GLN 16 16.98 +/- 5.40 5.914% * 0.3170% (0.61 0.02 0.02) = 0.145% kept HA PRO 116 - HG2 GLN 102 13.19 +/- 4.92 4.972% * 0.3550% (0.68 0.02 0.02) = 0.137% kept HA LYS+ 113 - HG2 GLN 102 15.34 +/- 4.18 3.251% * 0.4394% (0.84 0.02 0.02) = 0.111% kept HA ASP- 115 - HG2 GLN 102 14.53 +/- 5.43 4.597% * 0.2817% (0.54 0.02 0.02) = 0.100% kept HA GLU- 107 - HG2 GLN 16 17.67 +/- 5.36 5.326% * 0.2148% (0.41 0.02 0.02) = 0.089% HA ASN 15 - HG2 GLN 102 13.75 +/- 4.26 3.277% * 0.3373% (0.64 0.02 0.02) = 0.086% HA PRO 116 - HG2 GLN 16 15.86 +/- 5.23 2.375% * 0.3994% (0.76 0.02 0.02) = 0.074% HA PRO 116 - HG3 GLN 16 16.09 +/- 5.37 2.774% * 0.3340% (0.64 0.02 0.02) = 0.072% HA ASP- 115 - HG3 GLN 16 17.30 +/- 5.33 2.600% * 0.2651% (0.51 0.02 0.02) = 0.053% HA LYS+ 113 - HG2 MET 126 22.86 +/- 8.86 1.770% * 0.3331% (0.64 0.02 0.02) = 0.046% HA GLU- 107 - HG3 GLN 16 17.73 +/- 5.40 2.382% * 0.1797% (0.34 0.02 0.02) = 0.033% HA ASP- 115 - HG2 MET 126 21.11 +/- 8.35 1.844% * 0.2135% (0.41 0.02 0.02) = 0.031% HA LYS+ 113 - HG2 GLN 16 18.00 +/- 5.30 0.554% * 0.4944% (0.94 0.02 0.02) = 0.021% HA PRO 116 - HG2 MET 126 20.68 +/- 6.99 0.865% * 0.2691% (0.51 0.02 0.02) = 0.018% HA LYS+ 113 - HG3 GLN 16 18.16 +/- 5.12 0.532% * 0.4134% (0.79 0.02 0.02) = 0.017% HA LYS+ 113 - HG3 MET 126 22.84 +/- 8.94 1.589% * 0.1183% (0.23 0.02 0.02) = 0.015% HA GLU- 107 - HG2 GLN 102 13.88 +/- 2.04 0.690% * 0.1910% (0.36 0.02 0.02) = 0.010% HA ASP- 115 - HG3 MET 126 21.01 +/- 8.42 1.706% * 0.0759% (0.14 0.02 0.02) = 0.010% HA PRO 116 - HG3 MET 126 20.44 +/- 7.18 1.262% * 0.0956% (0.18 0.02 0.02) = 0.009% HA ASN 15 - HG2 MET 126 23.87 +/- 8.14 0.198% * 0.2557% (0.49 0.02 0.02) = 0.004% HA GLU- 107 - HG2 MET 126 22.38 +/- 7.11 0.334% * 0.1447% (0.28 0.02 0.02) = 0.004% HA ASN 89 - HG2 MET 126 20.63 +/- 7.59 0.511% * 0.0869% (0.17 0.02 0.02) = 0.003% HA LYS+ 113 - HB3 LYS+ 78 20.63 +/- 4.30 0.521% * 0.0718% (0.14 0.02 0.02) = 0.003% HA GLU- 107 - HB3 LYS+ 78 16.20 +/- 6.14 0.915% * 0.0312% (0.06 0.02 0.02) = 0.002% HA ASN 89 - HG3 MET 126 20.24 +/- 8.05 0.705% * 0.0309% (0.06 0.02 0.02) = 0.002% HA PRO 116 - HB3 LYS+ 78 19.32 +/- 3.78 0.357% * 0.0580% (0.11 0.02 0.02) = 0.002% HA ASN 15 - HG3 MET 126 23.48 +/- 8.62 0.226% * 0.0908% (0.17 0.02 0.02) = 0.002% HA GLU- 107 - HG3 MET 126 22.36 +/- 7.46 0.354% * 0.0514% (0.10 0.02 0.02) = 0.001% HA ASN 15 - HB3 LYS+ 78 20.99 +/- 5.53 0.312% * 0.0551% (0.11 0.02 0.02) = 0.001% HA ASP- 115 - HB3 LYS+ 78 20.32 +/- 3.82 0.331% * 0.0461% (0.09 0.02 0.02) = 0.001% HA ASN 89 - HB3 LYS+ 78 15.42 +/- 2.77 0.547% * 0.0187% (0.04 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1928 (4.58, 1.87, 34.09 ppm): 5 chemical-shift based assignments, quality = 0.52, support = 4.46, residual support = 42.8: O HA LYS+ 72 - HB3 LYS+ 72 2.83 +/- 0.25 81.803% * 98.0804% (0.52 10.0 4.47 42.93) = 99.654% kept HA ASN 89 - HB3 LYS+ 72 8.36 +/- 3.27 16.618% * 1.6646% (0.32 1.0 0.55 0.02) = 0.344% kept HA LEU 9 - HB3 LYS+ 72 18.84 +/- 6.09 0.966% * 0.1182% (0.63 1.0 0.02 0.02) = 0.001% HA ASP- 25 - HB3 LYS+ 72 20.62 +/- 2.77 0.301% * 0.1062% (0.56 1.0 0.02 0.02) = 0.000% HA HIS+ 6 - HB3 LYS+ 72 21.54 +/- 5.30 0.313% * 0.0305% (0.16 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): 15 chemical-shift based assignments, quality = 0.468, support = 1.79, residual support = 3.3: O HB3 MET 126 - HG3 MET 126 2.59 +/- 0.27 47.580% * 74.5908% (0.51 10.0 1.00 2.00 3.30) = 79.012% kept O HB3 MET 126 - HG2 MET 126 2.69 +/- 0.24 42.994% * 21.7338% (0.30 10.0 1.00 1.00 3.30) = 20.803% kept HB VAL 99 - HG2 GLN 16 12.13 +/- 6.03 2.558% * 2.0261% (0.19 1.0 1.00 1.47 1.61) = 0.115% kept T HB VAL 99 - HG3 MET 126 19.68 +/- 9.80 2.807% * 1.0181% (0.70 1.0 10.00 0.02 0.02) = 0.064% T HG3 ARG+ 84 - HG3 MET 126 19.44 +/- 5.88 0.427% * 0.2856% (0.20 1.0 10.00 0.02 0.02) = 0.003% HB VAL 99 - HG2 MET 126 20.09 +/- 9.42 1.192% * 0.0593% (0.41 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - HG3 MET 126 27.94 +/-11.21 0.206% * 0.1018% (0.70 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 GLN 16 17.92 +/- 3.72 0.443% * 0.0276% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 MET 126 28.43 +/-11.06 0.171% * 0.0593% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG2 GLN 16 21.64 +/- 8.17 0.360% * 0.0202% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 MET 126 19.59 +/- 5.51 0.309% * 0.0166% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 8 - HG2 GLN 16 14.94 +/- 3.99 0.521% * 0.0077% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 GLN 16 18.38 +/- 3.77 0.319% * 0.0077% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 8 - HG3 MET 126 28.88 +/- 7.62 0.057% * 0.0286% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 8 - HG2 MET 126 29.30 +/- 7.31 0.056% * 0.0166% (0.11 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 1933 (0.97, 2.18, 33.97 ppm): 36 chemical-shift based assignments, quality = 0.656, support = 1.04, residual support = 0.775: HG LEU 74 - HG2 GLN 102 6.00 +/- 1.79 14.417% * 25.9631% (0.72 1.00 1.02 0.55) = 52.069% kept HG LEU 74 - HG2 GLN 16 11.09 +/- 3.81 5.775% * 32.1386% (0.75 1.00 1.20 1.28) = 25.818% kept HG LEU 74 - HG3 GLN 16 11.45 +/- 3.94 2.841% * 28.6769% (0.63 1.00 1.28 1.28) = 11.331% kept QG2 ILE 29 - HG3 GLN 16 8.76 +/- 4.32 9.132% * 3.5273% (0.16 1.00 0.61 0.10) = 4.481% kept QG2 ILE 29 - HG2 GLN 16 8.54 +/- 3.74 6.962% * 4.2176% (0.19 1.00 0.61 0.10) = 4.085% kept HG2 LYS+ 20 - HG3 GLN 16 9.01 +/- 3.64 8.296% * 0.5876% (0.16 1.00 0.10 0.02) = 0.678% kept HG2 LYS+ 20 - HG2 GLN 16 8.61 +/- 3.16 6.226% * 0.7026% (0.19 1.00 0.10 0.02) = 0.608% kept T HG LEU 74 - HG3 MET 126 17.88 +/- 8.55 1.074% * 1.4177% (0.20 10.00 0.02 0.02) = 0.212% kept HG2 LYS+ 20 - HG2 GLN 102 8.23 +/- 2.94 8.512% * 0.1321% (0.19 1.00 0.02 0.02) = 0.156% kept QG2 ILE 29 - HG2 GLN 102 9.53 +/- 2.99 6.568% * 0.1321% (0.19 1.00 0.02 0.02) = 0.121% kept HG12 ILE 68 - HG2 GLN 102 10.03 +/- 2.33 3.754% * 0.1321% (0.19 1.00 0.02 0.02) = 0.069% HG12 ILE 68 - HG2 GLN 16 9.02 +/- 1.88 3.063% * 0.1381% (0.19 1.00 0.02 0.02) = 0.059% HG LEU 74 - HG2 MET 126 18.27 +/- 8.05 0.763% * 0.3991% (0.56 1.00 0.02 0.02) = 0.042% QG2 VAL 62 - HG2 GLN 16 13.40 +/- 3.05 2.775% * 0.1077% (0.15 1.00 0.02 0.02) = 0.042% HG12 ILE 68 - HG3 GLN 16 9.67 +/- 2.32 2.512% * 0.1155% (0.16 1.00 0.02 0.02) = 0.040% QG2 VAL 62 - HG3 GLN 16 13.88 +/- 3.02 2.593% * 0.0901% (0.13 1.00 0.02 0.02) = 0.032% HG3 LYS+ 63 - HG2 GLN 102 18.30 +/- 4.73 0.873% * 0.1856% (0.26 1.00 0.02 0.02) = 0.023% QG2 VAL 62 - HG2 GLN 102 13.09 +/- 3.31 1.392% * 0.1030% (0.14 1.00 0.02 0.02) = 0.020% HG3 LYS+ 63 - HG2 GLN 16 19.83 +/- 4.16 0.729% * 0.1941% (0.27 1.00 0.02 0.02) = 0.020% HG LEU 74 - HB3 LYS+ 78 11.41 +/- 1.61 1.770% * 0.0648% (0.09 1.00 0.02 0.02) = 0.016% HG3 LYS+ 63 - HG3 GLN 16 20.43 +/- 4.17 0.599% * 0.1623% (0.23 1.00 0.02 0.02) = 0.014% QG2 VAL 62 - HG2 MET 126 21.13 +/- 9.41 1.023% * 0.0805% (0.11 1.00 0.02 0.02) = 0.011% QG2 ILE 29 - HG2 MET 126 20.11 +/- 7.98 0.656% * 0.1032% (0.14 1.00 0.02 0.02) = 0.009% HG2 LYS+ 20 - HG2 MET 126 20.56 +/- 8.48 0.561% * 0.1032% (0.14 1.00 0.02 0.02) = 0.008% HG12 ILE 68 - HG2 MET 126 20.36 +/- 9.16 0.533% * 0.1032% (0.14 1.00 0.02 0.02) = 0.008% HG3 LYS+ 63 - HG2 MET 126 28.45 +/-10.60 0.238% * 0.1450% (0.20 1.00 0.02 0.02) = 0.005% HG12 ILE 68 - HG3 MET 126 19.92 +/- 9.59 0.887% * 0.0367% (0.05 1.00 0.02 0.02) = 0.005% HG2 LYS+ 20 - HG3 MET 126 20.03 +/- 8.94 0.795% * 0.0367% (0.05 1.00 0.02 0.02) = 0.004% QG2 ILE 29 - HG3 MET 126 19.69 +/- 8.18 0.766% * 0.0367% (0.05 1.00 0.02 0.02) = 0.004% QG2 VAL 62 - HG3 MET 126 20.88 +/- 9.34 0.812% * 0.0286% (0.04 1.00 0.02 0.02) = 0.003% QG2 ILE 29 - HB3 LYS+ 78 17.55 +/- 3.38 1.056% * 0.0168% (0.02 1.00 0.02 0.02) = 0.002% HG2 LYS+ 20 - HB3 LYS+ 78 16.88 +/- 3.54 0.655% * 0.0168% (0.02 1.00 0.02 0.02) = 0.002% HG3 LYS+ 63 - HG3 MET 126 28.19 +/-10.41 0.194% * 0.0515% (0.07 1.00 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 LYS+ 78 17.71 +/- 3.63 0.538% * 0.0168% (0.02 1.00 0.02 0.02) = 0.001% HG3 LYS+ 63 - HB3 LYS+ 78 26.17 +/- 5.28 0.241% * 0.0235% (0.03 1.00 0.02 0.02) = 0.001% QG2 VAL 62 - HB3 LYS+ 78 19.91 +/- 4.03 0.417% * 0.0131% (0.02 1.00 0.02 0.02) = 0.001% Distance limit 5.23 A violated in 1 structures by 0.14 A, kept. Peak 1934 (0.82, 1.85, 33.98 ppm): 14 chemical-shift based assignments, quality = 0.606, support = 3.46, residual support = 19.2: T QG1 VAL 94 - HB3 LYS+ 72 4.49 +/- 2.29 34.220% * 71.2580% (0.65 10.00 3.66 21.51) = 88.418% kept T HG LEU 74 - HB3 LYS+ 72 7.29 +/- 1.71 11.215% * 25.2880% (0.23 10.00 2.00 2.18) = 10.284% kept QD2 LEU 67 - HB3 LYS+ 72 8.81 +/- 2.74 14.532% * 1.5129% (0.37 1.00 0.75 0.02) = 0.797% kept QB ALA 93 - HB3 LYS+ 72 7.66 +/- 2.94 8.359% * 1.4753% (0.25 1.00 1.10 0.02) = 0.447% kept QD2 LEU 17 - HB3 LYS+ 72 9.88 +/- 3.15 8.163% * 0.0658% (0.60 1.00 0.02 0.02) = 0.019% QD2 LEU 90 - HB3 LYS+ 72 10.23 +/- 2.87 4.331% * 0.0595% (0.55 1.00 0.02 0.02) = 0.009% HG3 LYS+ 113 - HB3 LYS+ 72 16.51 +/- 5.05 2.709% * 0.0698% (0.64 1.00 0.02 0.02) = 0.007% QG1 VAL 13 - HB3 LYS+ 72 13.56 +/- 2.64 1.979% * 0.0639% (0.59 1.00 0.02 0.02) = 0.005% HG2 LYS+ 113 - HB3 LYS+ 72 16.71 +/- 4.96 1.612% * 0.0706% (0.65 1.00 0.02 0.02) = 0.004% QD1 ILE 29 - HB3 LYS+ 72 12.94 +/- 1.86 1.802% * 0.0571% (0.52 1.00 0.02 0.02) = 0.004% QD1 ILE 100 - HB3 LYS+ 72 9.08 +/- 2.54 7.555% * 0.0096% (0.09 1.00 0.02 0.02) = 0.003% QG2 VAL 13 - HB3 LYS+ 72 13.19 +/- 2.35 1.962% * 0.0293% (0.27 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HB3 LYS+ 72 17.14 +/- 3.37 0.728% * 0.0243% (0.22 1.00 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 LYS+ 72 16.83 +/- 3.37 0.834% * 0.0159% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.03 A, kept. Peak 1935 (0.69, 1.85, 33.99 ppm): 9 chemical-shift based assignments, quality = 0.636, support = 4.8, residual support = 19.8: QG2 VAL 94 - HB3 LYS+ 72 3.59 +/- 2.78 45.449% * 73.2302% (0.64 5.15 21.51) = 91.908% kept QD1 ILE 19 - HB3 LYS+ 72 6.91 +/- 2.33 13.985% * 11.5461% (0.67 0.78 0.54) = 4.459% kept QG2 ILE 101 - HB3 LYS+ 72 7.84 +/- 2.13 12.929% * 6.3262% (0.33 0.87 0.02) = 2.259% kept HG12 ILE 19 - HB3 LYS+ 72 8.44 +/- 2.65 5.495% * 7.5413% (0.63 0.54 0.54) = 1.144% kept QG1 VAL 62 - HB3 LYS+ 72 13.05 +/- 3.61 11.451% * 0.5115% (0.30 0.08 0.02) = 0.162% kept HG LEU 67 - HB3 LYS+ 72 11.48 +/- 3.07 7.467% * 0.2509% (0.57 0.02 0.02) = 0.052% HB2 LEU 9 - HB3 LYS+ 72 18.52 +/- 6.74 1.111% * 0.2405% (0.54 0.02 0.02) = 0.007% HG2 PRO 59 - HB3 LYS+ 72 17.72 +/- 4.33 0.836% * 0.2405% (0.54 0.02 0.02) = 0.006% QG2 ILE 48 - HB3 LYS+ 72 11.87 +/- 2.42 1.276% * 0.1127% (0.26 0.02 0.02) = 0.004% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1936 (0.58, 2.18, 34.00 ppm): 12 chemical-shift based assignments, quality = 0.861, support = 1.69, residual support = 3.35: T QD1 LEU 23 - HG2 GLN 16 8.76 +/- 3.89 10.073% * 49.2519% (0.97 10.00 1.82 3.41) = 50.644% kept T QD1 LEU 23 - HG3 GLN 16 8.88 +/- 4.21 8.202% * 41.6973% (0.75 10.00 2.02 3.41) = 34.909% kept T QD1 LEU 23 - HG2 GLN 102 8.01 +/- 3.69 16.469% * 6.6455% (0.85 10.00 0.28 0.02) = 11.172% kept QD1 ILE 101 - HG2 GLN 102 4.54 +/- 1.74 23.167% * 0.7138% (0.15 1.00 1.71 25.05) = 1.688% kept T QD1 LEU 23 - HG2 MET 126 19.26 +/- 8.00 9.316% * 1.6403% (0.75 10.00 0.08 0.02) = 1.560% kept QD1 ILE 101 - HG2 GLN 16 10.01 +/- 3.52 9.333% * 0.0096% (0.17 1.00 0.02 0.02) = 0.009% QD1 LEU 23 - HG3 MET 126 18.87 +/- 8.09 4.795% * 0.0170% (0.30 1.00 0.02 0.02) = 0.008% QD1 ILE 101 - HG3 GLN 16 10.19 +/- 3.74 8.254% * 0.0074% (0.13 1.00 0.02 0.02) = 0.006% QD1 ILE 101 - HG2 MET 126 15.99 +/- 6.84 2.421% * 0.0074% (0.13 1.00 0.02 0.02) = 0.002% QD1 ILE 101 - HG3 MET 126 15.66 +/- 7.20 3.629% * 0.0030% (0.05 1.00 0.02 0.02) = 0.001% QD1 LEU 23 - HB3 LYS+ 78 16.16 +/- 2.71 1.264% * 0.0059% (0.11 1.00 0.02 0.02) = 0.001% QD1 ILE 101 - HB3 LYS+ 78 9.57 +/- 1.84 3.077% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1937 (8.93, 2.23, 33.85 ppm): 15 chemical-shift based assignments, quality = 0.33, support = 0.396, residual support = 0.16: HN ARG+ 22 - HG3 MET 126 21.24 +/- 9.27 5.336% * 28.8015% (0.58 0.25 0.02) = 26.650% kept HN THR 96 - HG2 MET 126 18.02 +/-10.03 7.510% * 20.1002% (0.25 0.40 0.12) = 26.175% kept HN GLN 102 - HG3 MET 126 19.52 +/- 8.85 4.251% * 30.5427% (0.18 0.86 0.50) = 22.513% kept HN THR 96 - HB2 LYS+ 113 17.77 +/- 6.97 9.359% * 4.0549% (0.07 0.29 0.02) = 6.580% kept HN MET 97 - HG3 MET 126 17.46 +/-10.22 8.797% * 3.5767% (0.14 0.13 0.02) = 5.456% kept HN THR 96 - HG3 MET 126 17.73 +/-10.49 10.305% * 2.5633% (0.64 0.02 0.12) = 4.580% kept HN PHE 21 - HG2 MET 126 21.16 +/- 8.91 3.712% * 4.3721% (0.28 0.08 0.02) = 2.814% kept HN PHE 21 - HG3 MET 126 20.64 +/- 9.28 4.113% * 2.8710% (0.72 0.02 0.02) = 2.048% kept HN MET 97 - HG2 MET 126 17.87 +/- 9.73 6.013% * 1.2287% (0.05 0.11 0.02) = 1.281% kept HN ARG+ 22 - HG2 MET 126 21.77 +/- 8.94 4.793% * 0.9035% (0.23 0.02 0.02) = 0.751% kept HN PHE 21 - HB2 LYS+ 113 16.90 +/- 4.76 8.891% * 0.3143% (0.08 0.02 0.02) = 0.485% kept HN ARG+ 22 - HB2 LYS+ 113 17.33 +/- 4.53 6.748% * 0.2545% (0.06 0.02 0.02) = 0.298% kept HN GLN 102 - HG2 MET 126 19.98 +/- 8.49 3.496% * 0.2770% (0.07 0.02 0.50) = 0.168% kept HN GLN 102 - HB2 LYS+ 113 15.76 +/- 3.30 8.038% * 0.0780% (0.02 0.02 0.02) = 0.109% kept HN MET 97 - HB2 LYS+ 113 18.41 +/- 6.59 8.638% * 0.0614% (0.02 0.02 0.02) = 0.092% Distance limit 5.50 A violated in 12 structures by 2.94 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. 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): 6 chemical-shift based assignments, quality = 0.256, support = 0.02, residual support = 0.02: HA2 GLY 30 - HG3 MET 126 22.27 +/- 9.22 12.593% * 29.5295% (0.42 0.02 0.02) = 23.889% kept HA PRO 31 - HG3 MET 126 22.26 +/- 9.35 15.130% * 19.2733% (0.28 0.02 0.02) = 18.733% kept HA ASN 119 - HG3 MET 126 18.10 +/- 4.06 25.438% * 10.5072% (0.15 0.02 0.02) = 17.170% kept HA GLN 16 - HG3 MET 126 22.82 +/- 8.77 14.240% * 15.2624% (0.22 0.02 0.02) = 13.961% kept HA ASN 89 - HG3 MET 126 20.24 +/- 8.05 18.588% * 11.4323% (0.16 0.02 0.02) = 13.651% kept HA THR 61 - HG3 MET 126 25.10 +/-10.32 14.011% * 13.9953% (0.20 0.02 0.02) = 12.596% kept Distance limit 5.50 A violated in 19 structures by 7.93 A, eliminated. Peak unassigned. Peak 1940 (4.69, 2.11, 33.83 ppm): 6 chemical-shift based assignments, quality = 0.0734, support = 3.97, residual support = 12.3: HA ASN 89 - HG3 GLN 102 7.73 +/- 2.34 33.704% * 95.3552% (0.07 4.03 12.48) = 98.297% kept HA GLN 16 - HG3 GLN 102 14.00 +/- 3.94 11.847% * 1.2711% (0.19 0.02 0.02) = 0.461% kept HA ASN 119 - HG3 GLN 102 14.95 +/- 5.09 12.310% * 1.1224% (0.17 0.02 0.02) = 0.423% kept HA TYR 83 - HG3 GLN 102 10.65 +/- 2.50 17.614% * 0.5524% (0.08 0.02 0.02) = 0.298% kept HA THR 61 - HG3 GLN 102 14.87 +/- 3.49 7.476% * 1.2404% (0.19 0.02 0.02) = 0.284% kept HA2 GLY 30 - HG3 GLN 102 11.03 +/- 2.68 17.050% * 0.4584% (0.07 0.02 0.02) = 0.239% kept Distance limit 5.50 A violated in 7 structures by 1.21 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): 5 diagonal assignments: HG2 MET 126 - HG2 MET 126 (0.25) kept HG2 GLN 102 - HG2 GLN 102 (0.18) kept HG2 GLN 16 - HG2 GLN 16 (0.17) kept HG3 GLN 16 - HG3 GLN 16 (0.07) kept HB2 LYS+ 113 - HB2 LYS+ 113 (0.06) kept Peak 1946 (2.21, 2.23, 33.83 ppm): 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): 42 chemical-shift based assignments, quality = 0.449, support = 0.471, residual support = 0.753: T HB3 GLN 102 - HG3 MET 126 20.06 +/- 9.03 2.308% * 63.9822% (0.60 10.00 0.54 0.50) = 66.523% kept T HB3 GLN 102 - HG2 MET 126 20.46 +/- 8.77 1.737% * 18.0162% (0.19 10.00 0.47 0.50) = 14.099% kept T HG2 GLU- 18 - HB2 LYS+ 113 16.37 +/- 7.53 8.373% * 1.9699% (0.04 10.00 0.24 0.02) = 7.429% kept T HG2 GLU- 18 - HG3 MET 126 21.33 +/- 7.96 1.026% * 7.7172% (0.23 10.00 0.17 0.02) = 3.567% kept HG2 PRO 112 - HB2 LYS+ 113 6.59 +/- 0.75 14.916% * 0.3780% (0.03 1.00 0.62 13.74) = 2.539% kept HB2 LEU 23 - HB2 LYS+ 113 17.18 +/- 6.91 5.327% * 0.5345% (0.10 1.00 0.28 0.02) = 1.282% kept HB2 LEU 23 - HG2 MET 126 23.84 +/- 9.45 5.346% * 0.2700% (0.17 1.00 0.08 0.02) = 0.650% kept T HB3 GLN 102 - HB2 LYS+ 113 15.05 +/- 3.67 3.223% * 0.4244% (0.11 10.00 0.02 0.02) = 0.616% kept T HB3 GLU- 56 - HG3 MET 126 28.26 +/-11.49 0.602% * 2.1944% (0.55 10.00 0.02 0.02) = 0.595% kept HB3 PRO 35 - HG3 MET 126 26.60 +/-10.46 1.131% * 0.9499% (0.47 1.00 0.10 0.02) = 0.484% kept HB2 LEU 23 - HG3 MET 126 23.40 +/- 9.50 2.527% * 0.2122% (0.54 1.00 0.02 0.02) = 0.242% kept HB3 CYS 123 - HG3 MET 126 11.19 +/- 1.32 3.549% * 0.1484% (0.37 1.00 0.02 0.02) = 0.237% kept T HB3 GLU- 56 - HB2 LYS+ 113 23.93 +/- 7.77 0.989% * 0.3943% (0.10 10.00 0.02 0.02) = 0.176% kept HB3 MET 118 - HG3 MET 126 19.59 +/- 5.67 1.807% * 0.2044% (0.52 1.00 0.02 0.02) = 0.166% kept HD3 LYS+ 63 - HG3 MET 126 28.96 +/-10.72 1.481% * 0.2441% (0.62 1.00 0.02 0.02) = 0.163% kept T HB3 GLU- 56 - HG2 MET 126 28.76 +/-11.22 0.475% * 0.7124% (0.18 10.00 0.02 0.02) = 0.152% kept HB2 PRO 116 - HG3 MET 126 20.03 +/- 7.05 3.416% * 0.0835% (0.21 1.00 0.02 0.02) = 0.128% kept T HG2 GLU- 18 - HG2 MET 126 21.82 +/- 7.41 0.798% * 0.2981% (0.08 10.00 0.02 0.02) = 0.107% kept HB ILE 29 - HG3 MET 126 23.12 +/- 9.73 1.426% * 0.1484% (0.37 1.00 0.02 0.02) = 0.095% HB3 GLU- 54 - HG3 MET 126 28.15 +/-10.50 0.882% * 0.2315% (0.58 1.00 0.02 0.02) = 0.092% HB3 MET 118 - HB2 LYS+ 113 13.38 +/- 2.97 5.279% * 0.0367% (0.09 1.00 0.02 0.02) = 0.087% HB3 CYS 123 - HG2 MET 126 11.14 +/- 1.38 3.984% * 0.0482% (0.12 1.00 0.02 0.02) = 0.086% HG2 PRO 112 - HG3 MET 126 22.86 +/- 8.55 2.234% * 0.0680% (0.17 1.00 0.02 0.02) = 0.068% HD3 LYS+ 63 - HG2 MET 126 29.22 +/-10.96 1.620% * 0.0793% (0.20 1.00 0.02 0.02) = 0.058% HB3 PRO 35 - HG2 MET 126 26.73 +/-10.30 1.523% * 0.0607% (0.15 1.00 0.02 0.02) = 0.042% HB2 PRO 116 - HB2 LYS+ 113 10.04 +/- 1.47 5.587% * 0.0150% (0.04 1.00 0.02 0.02) = 0.038% HB3 GLN 16 - HG3 MET 126 22.30 +/- 9.12 1.218% * 0.0680% (0.17 1.00 0.02 0.02) = 0.037% HB3 MET 118 - HG2 MET 126 19.86 +/- 5.36 1.216% * 0.0664% (0.17 1.00 0.02 0.02) = 0.036% HB3 CYS 123 - HB2 LYS+ 113 19.93 +/- 5.97 2.306% * 0.0267% (0.07 1.00 0.02 0.02) = 0.028% HB ILE 29 - HG2 MET 126 23.62 +/- 9.50 1.167% * 0.0482% (0.12 1.00 0.02 0.02) = 0.025% HG2 PRO 112 - HG2 MET 126 22.98 +/- 8.34 2.309% * 0.0221% (0.06 1.00 0.02 0.02) = 0.023% HB3 GLU- 54 - HB2 LYS+ 113 24.50 +/- 8.83 1.219% * 0.0416% (0.10 1.00 0.02 0.02) = 0.023% HB2 PRO 116 - HG2 MET 126 20.33 +/- 6.72 1.829% * 0.0271% (0.07 1.00 0.02 0.02) = 0.022% HB3 GLU- 54 - HG2 MET 126 28.70 +/-10.34 0.640% * 0.0751% (0.19 1.00 0.02 0.02) = 0.022% HB ILE 29 - HB2 LYS+ 113 18.97 +/- 5.03 0.924% * 0.0267% (0.07 1.00 0.02 0.02) = 0.011% HB3 GLN 16 - HG2 MET 126 22.66 +/- 8.64 1.050% * 0.0221% (0.06 1.00 0.02 0.02) = 0.010% HB3 PRO 35 - HB2 LYS+ 113 23.67 +/- 7.17 0.599% * 0.0336% (0.08 1.00 0.02 0.02) = 0.009% HB3 GLN 16 - HB2 LYS+ 113 18.72 +/- 5.45 1.572% * 0.0122% (0.03 1.00 0.02 0.02) = 0.009% HB2 GLU- 10 - HG3 MET 126 27.50 +/- 8.32 0.381% * 0.0429% (0.11 1.00 0.02 0.02) = 0.007% HD3 LYS+ 63 - HB2 LYS+ 113 26.98 +/- 5.01 0.357% * 0.0439% (0.11 1.00 0.02 0.02) = 0.007% HB2 GLU- 10 - HB2 LYS+ 113 24.55 +/- 7.31 1.322% * 0.0077% (0.02 1.00 0.02 0.02) = 0.005% HB2 GLU- 10 - HG2 MET 126 27.90 +/- 7.76 0.321% * 0.0139% (0.04 1.00 0.02 0.02) = 0.002% Distance limit 4.49 A violated in 9 structures by 1.28 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 = 3.37, residual support = 25.1: O HN LYS+ 108 - HB3 LYS+ 108 3.58 +/- 0.24 17.946% * 77.1442% (0.21 10.0 3.34 30.68) = 76.094% kept HN GLU- 109 - HB3 LYS+ 108 3.26 +/- 0.93 25.285% * 16.4299% (0.26 1.0 3.56 7.67) = 22.833% kept HN GLY 114 - HB3 LYS+ 113 3.74 +/- 0.84 18.381% * 0.7276% (0.04 1.0 0.99 2.32) = 0.735% kept HN GLU- 50 - HB3 LYS+ 44 10.40 +/- 2.25 1.201% * 3.8440% (0.53 1.0 0.40 0.61) = 0.254% kept HN GLY 71 - HB3 LYS+ 44 12.80 +/- 4.01 3.850% * 0.1547% (0.43 1.0 0.02 0.02) = 0.033% HN GLU- 109 - HB3 LYS+ 113 11.81 +/- 2.88 2.174% * 0.0662% (0.18 1.0 0.02 0.02) = 0.008% HN GLY 71 - HB3 LYS+ 113 16.95 +/- 6.40 3.254% * 0.0348% (0.10 1.0 0.02 0.02) = 0.006% HN LYS+ 108 - HB3 LYS+ 113 13.64 +/- 3.52 1.332% * 0.0553% (0.15 1.0 0.02 0.02) = 0.004% HN GLU- 50 - HB2 PRO 59 9.21 +/- 3.16 7.533% * 0.0090% (0.03 1.0 0.02 0.21) = 0.004% HN ALA 103 - HB3 LYS+ 44 15.55 +/- 3.17 0.405% * 0.1665% (0.46 1.0 0.02 0.02) = 0.004% HN GLY 71 - HB2 LYS+ 117 16.72 +/- 5.07 2.465% * 0.0256% (0.07 1.0 0.02 0.02) = 0.003% HN GLY 71 - HB3 LYS+ 117 16.91 +/- 5.11 2.232% * 0.0256% (0.07 1.0 0.02 0.02) = 0.003% HN GLU- 50 - HB3 LYS+ 108 23.77 +/- 5.11 0.605% * 0.0597% (0.17 1.0 0.02 0.02) = 0.002% HN GLU- 109 - HB3 LYS+ 44 23.77 +/- 3.83 0.078% * 0.2941% (0.82 1.0 0.02 0.02) = 0.001% HN ALA 103 - HB3 LYS+ 108 13.87 +/- 2.86 0.436% * 0.0523% (0.15 1.0 0.02 0.02) = 0.001% HN ALA 103 - HB3 LYS+ 113 14.30 +/- 3.51 0.539% * 0.0375% (0.10 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HB3 LYS+ 44 23.87 +/- 3.89 0.080% * 0.2457% (0.68 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB2 LYS+ 117 9.14 +/- 1.67 1.593% * 0.0108% (0.03 1.0 0.02 0.02) = 0.001% HN ALA 103 - HB2 LYS+ 117 14.49 +/- 3.38 0.595% * 0.0276% (0.08 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 LYS+ 44 19.22 +/- 4.12 0.318% * 0.0454% (0.13 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HB2 LYS+ 117 17.73 +/- 3.68 0.281% * 0.0487% (0.14 1.0 0.02 0.02) = 0.001% HN ALA 103 - HB3 LYS+ 117 14.80 +/- 3.21 0.473% * 0.0276% (0.08 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HB2 LYS+ 117 18.44 +/- 4.22 0.316% * 0.0407% (0.11 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB3 LYS+ 117 9.66 +/- 1.79 1.165% * 0.0108% (0.03 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HB3 LYS+ 117 17.87 +/- 3.66 0.249% * 0.0487% (0.14 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB3 LYS+ 44 20.47 +/- 4.58 0.175% * 0.0655% (0.18 1.0 0.02 0.02) = 0.001% HN GLY 71 - HB3 LYS+ 108 17.11 +/- 4.86 0.230% * 0.0486% (0.13 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HB3 LYS+ 117 18.60 +/- 4.22 0.273% * 0.0407% (0.11 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB2 LYS+ 117 16.48 +/- 5.52 1.443% * 0.0075% (0.02 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HB3 LYS+ 113 20.98 +/- 5.28 0.246% * 0.0428% (0.12 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 LYS+ 117 16.47 +/- 5.59 1.322% * 0.0075% (0.02 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB3 LYS+ 108 13.86 +/- 2.76 0.483% * 0.0206% (0.06 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 LYS+ 108 17.11 +/- 5.19 0.651% * 0.0143% (0.04 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HB2 PRO 59 23.81 +/- 6.07 0.335% * 0.0140% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HB2 LYS+ 117 19.71 +/- 3.96 0.124% * 0.0315% (0.09 1.0 0.02 0.02) = 0.000% HN ALA 103 - HB2 PRO 59 15.68 +/- 3.71 0.476% * 0.0079% (0.02 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 117 19.80 +/- 3.91 0.114% * 0.0315% (0.09 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 113 18.00 +/- 3.90 0.174% * 0.0102% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB2 PRO 59 18.52 +/- 3.30 0.233% * 0.0074% (0.02 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB2 PRO 59 19.18 +/- 6.12 0.659% * 0.0022% (0.01 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 PRO 59 23.79 +/- 5.47 0.110% * 0.0117% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB2 PRO 59 22.15 +/- 6.14 0.167% * 0.0031% (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): 10 chemical-shift based assignments, quality = 0.0443, support = 3.71, residual support = 11.9: O HN HIS+ 8 - HB2 HIS+ 8 2.30 +/- 0.23 66.296% * 82.9769% (0.04 10.0 3.76 11.97) = 96.482% kept HN HIS+ 7 - HB2 HIS+ 8 4.37 +/- 1.06 12.963% * 9.5930% (0.07 1.0 1.45 11.49) = 2.181% kept HN LEU 9 - HB2 HIS+ 8 4.36 +/- 0.19 10.987% * 6.9037% (0.02 1.0 3.63 4.30) = 1.330% kept HN GLU- 12 - HB2 HIS+ 8 10.13 +/- 3.02 7.544% * 0.0211% (0.01 1.0 0.02 0.02) = 0.003% HN GLN 16 - HB2 HIS+ 8 14.22 +/- 4.53 1.242% * 0.1227% (0.07 1.0 0.02 0.02) = 0.003% HN ASP- 28 - HB2 HIS+ 8 18.06 +/- 5.00 0.253% * 0.0775% (0.04 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB2 HIS+ 8 23.77 +/- 6.22 0.225% * 0.0830% (0.04 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB2 HIS+ 8 21.15 +/- 4.31 0.141% * 0.1263% (0.07 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 HIS+ 8 23.45 +/- 5.50 0.117% * 0.0720% (0.04 1.0 0.02 0.02) = 0.000% HN ALA 91 - HB2 HIS+ 8 21.42 +/- 6.18 0.232% * 0.0240% (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 1961 (8.24, 2.03, 33.03 ppm): 42 chemical-shift based assignments, quality = 0.153, support = 3.72, residual support = 20.2: O HN VAL 105 - HB VAL 105 3.21 +/- 0.37 27.258% * 57.4937% (0.15 10.0 3.52 20.74) = 74.918% kept HN THR 106 - HB VAL 105 3.82 +/- 0.54 17.958% * 16.9256% (0.19 1.0 4.60 19.95) = 14.530% kept HN GLU- 45 - HB2 LYS+ 44 4.02 +/- 0.62 15.931% * 11.3795% (0.12 1.0 4.71 20.14) = 8.666% kept HN VAL 94 - HB VAL 105 9.36 +/- 3.27 6.002% * 2.7656% (0.16 1.0 0.88 0.84) = 0.794% kept HN SER 49 - HB2 LYS+ 44 8.33 +/- 1.76 2.676% * 2.6765% (0.52 1.0 0.26 0.52) = 0.342% kept HN VAL 105 - HB3 LYS+ 110 9.41 +/- 3.41 3.217% * 2.1269% (0.34 1.0 0.32 0.02) = 0.327% kept HN THR 106 - HB3 LYS+ 110 9.20 +/- 3.08 3.293% * 1.5573% (0.44 1.0 0.18 0.02) = 0.245% kept HN LEU 67 - HB2 LYS+ 44 8.24 +/- 1.67 2.666% * 0.2152% (0.55 1.0 0.02 1.72) = 0.027% HN GLY 58 - HB3 LYS+ 110 21.55 +/- 6.83 1.079% * 0.3249% (0.83 1.0 0.02 0.02) = 0.017% HN ASP- 115 - HB3 LYS+ 110 10.96 +/- 2.96 2.266% * 0.1460% (0.37 1.0 0.02 0.02) = 0.016% HN LYS+ 81 - HB3 LYS+ 110 16.17 +/- 4.29 1.014% * 0.3227% (0.82 1.0 0.02 0.02) = 0.016% HN MET 118 - HB VAL 105 14.70 +/- 3.74 1.979% * 0.1395% (0.36 1.0 0.02 0.02) = 0.013% HN GLY 58 - HB2 LYS+ 44 13.60 +/- 3.54 1.146% * 0.2166% (0.55 1.0 0.02 0.12) = 0.012% HN MET 118 - HB3 LYS+ 110 14.97 +/- 3.74 0.646% * 0.3249% (0.83 1.0 0.02 0.02) = 0.010% HN LYS+ 81 - HB VAL 105 14.13 +/- 4.42 1.373% * 0.1386% (0.35 1.0 0.02 0.02) = 0.009% HN GLY 58 - HB VAL 105 17.81 +/- 5.37 1.286% * 0.1395% (0.36 1.0 0.02 0.02) = 0.009% HN VAL 94 - HB3 LYS+ 110 13.21 +/- 4.87 1.090% * 0.1460% (0.37 1.0 0.02 0.02) = 0.008% HN GLU- 12 - HB VAL 105 19.41 +/- 5.64 0.921% * 0.1323% (0.34 1.0 0.02 0.02) = 0.006% HN ASP- 115 - HB VAL 105 12.43 +/- 3.95 1.539% * 0.0627% (0.16 1.0 0.02 0.02) = 0.005% HN VAL 94 - HB2 LYS+ 44 16.47 +/- 3.68 0.671% * 0.0973% (0.25 1.0 0.02 0.02) = 0.003% HN SER 49 - HB3 LYS+ 110 21.55 +/- 5.00 0.197% * 0.3080% (0.79 1.0 0.02 0.02) = 0.003% HN SER 49 - HB VAL 105 17.77 +/- 3.76 0.415% * 0.1323% (0.34 1.0 0.02 0.02) = 0.003% HN LEU 67 - HB3 LYS+ 110 19.47 +/- 3.48 0.166% * 0.3227% (0.82 1.0 0.02 0.02) = 0.003% HN LEU 67 - HB VAL 105 15.11 +/- 3.15 0.375% * 0.1386% (0.35 1.0 0.02 0.02) = 0.002% HN MET 118 - HB2 LYS+ 44 19.28 +/- 5.24 0.225% * 0.2166% (0.55 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HB2 LYS+ 44 20.20 +/- 4.42 0.225% * 0.2054% (0.52 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HB3 LYS+ 110 22.64 +/- 6.12 0.148% * 0.3080% (0.79 1.0 0.02 0.02) = 0.002% HN GLN 16 - HB3 LYS+ 110 17.39 +/- 4.94 0.423% * 0.0644% (0.16 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB VAL 105 14.15 +/- 3.65 0.975% * 0.0277% (0.07 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 LYS+ 44 23.50 +/- 4.22 0.102% * 0.2152% (0.55 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB2 LYS+ 44 19.20 +/- 4.66 0.364% * 0.0604% (0.15 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB2 LYS+ 44 17.77 +/- 3.45 0.239% * 0.0892% (0.23 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HB2 LYS+ 44 19.09 +/- 4.80 0.180% * 0.0973% (0.25 1.0 0.02 0.02) = 0.001% HN THR 106 - HB2 LYS+ 44 19.80 +/- 3.15 0.142% * 0.1142% (0.29 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB2 LYS+ 44 16.82 +/- 3.33 0.328% * 0.0430% (0.11 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB VAL 105 20.35 +/- 5.25 0.290% * 0.0389% (0.10 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB3 LYS+ 110 23.54 +/- 5.70 0.124% * 0.0905% (0.23 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB3 LYS+ 110 21.68 +/- 5.01 0.148% * 0.0725% (0.18 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB VAL 105 17.76 +/- 3.94 0.340% * 0.0311% (0.08 1.0 0.02 0.02) = 0.001% HN HIS+ 7 - HB2 LYS+ 44 19.62 +/- 4.93 0.327% * 0.0294% (0.07 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - HB3 LYS+ 110 25.19 +/- 7.26 0.136% * 0.0441% (0.11 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - HB VAL 105 22.86 +/- 5.45 0.122% * 0.0189% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1963 (4.26, 1.79, 33.17 ppm): 54 chemical-shift based assignments, quality = 0.233, support = 3.57, residual support = 30.2: O HA LYS+ 108 - HB3 LYS+ 108 2.50 +/- 0.30 45.592% * 83.4571% (0.23 10.0 3.62 30.68) = 98.394% kept HA PRO 59 - HB3 LYS+ 44 12.13 +/- 3.17 4.715% * 6.1613% (0.49 1.0 0.69 0.02) = 0.751% kept HA2 GLY 114 - HB3 LYS+ 113 5.17 +/- 0.66 6.755% * 4.2863% (0.25 1.0 0.94 2.32) = 0.749% kept HA GLU- 56 - HB3 LYS+ 44 15.31 +/- 4.48 2.244% * 0.2988% (0.83 1.0 0.02 0.02) = 0.017% HA ALA 91 - HB3 LYS+ 113 14.47 +/- 6.20 9.102% * 0.0721% (0.20 1.0 0.02 0.02) = 0.017% HA VAL 65 - HB3 LYS+ 44 10.79 +/- 2.42 1.172% * 0.2529% (0.70 1.0 0.02 0.02) = 0.008% HD3 PRO 59 - HB3 LYS+ 44 13.02 +/- 3.56 0.877% * 0.2293% (0.63 1.0 0.02 0.02) = 0.005% HA PRO 52 - HB3 LYS+ 108 26.60 +/- 7.10 1.573% * 0.0999% (0.28 1.0 0.02 0.02) = 0.004% HA PRO 52 - HB3 LYS+ 44 15.56 +/- 3.19 0.614% * 0.2293% (0.63 1.0 0.02 0.02) = 0.004% HA VAL 73 - HB3 LYS+ 108 14.96 +/- 4.48 1.731% * 0.0789% (0.22 1.0 0.02 0.02) = 0.004% HA GLU- 75 - HB3 LYS+ 44 17.77 +/- 4.27 0.394% * 0.3151% (0.87 1.0 0.02 0.02) = 0.003% HA LYS+ 108 - HB3 LYS+ 113 13.39 +/- 3.32 1.754% * 0.0637% (0.18 1.0 0.02 0.02) = 0.003% HA ASN 89 - HB3 LYS+ 113 12.82 +/- 3.53 1.144% * 0.0942% (0.26 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HB3 LYS+ 113 14.67 +/- 4.25 1.214% * 0.0877% (0.24 1.0 0.02 0.02) = 0.003% HA LEU 90 - HB3 LYS+ 113 14.11 +/- 6.08 6.233% * 0.0162% (0.04 1.0 0.02 0.31) = 0.003% HA HIS+ 4 - HB3 LYS+ 44 18.59 +/- 5.68 0.400% * 0.2414% (0.67 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HB3 LYS+ 108 16.60 +/- 4.67 0.573% * 0.1373% (0.38 1.0 0.02 0.02) = 0.002% HA SER 85 - HB3 LYS+ 113 13.27 +/- 4.04 0.966% * 0.0762% (0.21 1.0 0.02 0.02) = 0.002% HA PRO 52 - HB3 LYS+ 113 23.74 +/- 7.50 0.901% * 0.0762% (0.21 1.0 0.02 0.02) = 0.002% HA VAL 73 - HB3 LYS+ 44 15.43 +/- 3.17 0.371% * 0.1811% (0.50 1.0 0.02 0.02) = 0.002% HA THR 106 - HB3 LYS+ 108 7.73 +/- 0.63 1.868% * 0.0343% (0.09 1.0 0.02 5.65) = 0.002% HA ASN 89 - HB3 LYS+ 44 16.65 +/- 2.79 0.218% * 0.2833% (0.78 1.0 0.02 0.02) = 0.002% HA SER 85 - HB3 LYS+ 108 13.59 +/- 3.44 0.578% * 0.0999% (0.28 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HB3 LYS+ 113 23.09 +/- 7.84 0.578% * 0.0993% (0.27 1.0 0.02 0.02) = 0.001% HA ALA 91 - HB3 LYS+ 108 14.24 +/- 3.22 0.559% * 0.0945% (0.26 1.0 0.02 0.02) = 0.001% HA ALA 91 - HB3 LYS+ 44 19.91 +/- 4.77 0.231% * 0.2169% (0.60 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB3 LYS+ 108 13.40 +/- 1.58 0.391% * 0.1234% (0.34 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 LYS+ 108 14.62 +/- 4.18 0.405% * 0.1149% (0.32 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HB3 LYS+ 44 20.48 +/- 5.21 0.143% * 0.2740% (0.76 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HB3 LYS+ 108 15.22 +/- 3.17 0.315% * 0.1194% (0.33 1.0 0.02 0.02) = 0.001% HA VAL 73 - HB3 LYS+ 113 15.83 +/- 4.55 0.596% * 0.0602% (0.17 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 LYS+ 44 21.03 +/- 3.84 0.101% * 0.2638% (0.73 1.0 0.02 0.02) = 0.001% HA THR 106 - HB3 LYS+ 113 13.50 +/- 3.45 1.002% * 0.0262% (0.07 1.0 0.02 0.02) = 0.001% HA SER 85 - HB3 LYS+ 44 20.00 +/- 3.23 0.110% * 0.2293% (0.63 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HB3 LYS+ 44 17.37 +/- 3.86 0.431% * 0.0553% (0.15 1.0 0.02 0.02) = 0.001% HA PRO 59 - HB3 LYS+ 108 23.61 +/- 5.95 0.295% * 0.0779% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HB3 LYS+ 108 24.66 +/- 7.19 0.170% * 0.1302% (0.36 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HB3 LYS+ 44 18.98 +/- 5.06 0.277% * 0.0788% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB3 LYS+ 113 17.49 +/- 3.57 0.188% * 0.1047% (0.29 1.0 0.02 0.02) = 0.001% HA LEU 90 - HB3 LYS+ 44 18.91 +/- 4.21 0.394% * 0.0487% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 LYS+ 44 24.13 +/- 3.85 0.083% * 0.1916% (0.53 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HB3 LYS+ 113 24.55 +/- 7.64 0.191% * 0.0802% (0.22 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LYS+ 108 23.78 +/- 5.34 0.144% * 0.0999% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 113 24.13 +/- 9.37 0.741% * 0.0184% (0.05 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LYS+ 113 22.41 +/- 5.90 0.174% * 0.0762% (0.21 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 LYS+ 108 23.54 +/- 5.13 0.104% * 0.1102% (0.30 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB3 LYS+ 113 22.31 +/- 5.84 0.183% * 0.0594% (0.16 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HB3 LYS+ 108 26.01 +/- 7.29 0.090% * 0.1052% (0.29 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 LYS+ 113 22.62 +/- 4.99 0.103% * 0.0841% (0.23 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 44 21.06 +/- 3.07 0.102% * 0.0788% (0.22 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 108 14.85 +/- 2.77 0.343% * 0.0212% (0.06 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HB3 LYS+ 113 24.74 +/- 8.00 0.241% * 0.0262% (0.07 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 108 26.21 +/- 8.54 0.223% * 0.0241% (0.07 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HB3 LYS+ 108 26.27 +/- 7.13 0.105% * 0.0343% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.44 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 = 0.248, support = 3.48, residual support = 18.2: O HA LYS+ 44 - HB2 LYS+ 44 2.58 +/- 0.22 31.529% * 30.4438% (0.28 10.0 1.00 3.74 20.85) = 57.190% kept O HA VAL 105 - HB VAL 105 2.46 +/- 0.28 35.917% * 13.0501% (0.12 10.0 1.00 3.97 20.74) = 27.927% kept T HB2 SER 88 - HB3 LYS+ 110 9.85 +/- 5.73 5.902% * 32.3248% (0.39 1.0 10.00 1.51 1.52) = 11.367% kept T HB2 SER 88 - HB VAL 105 8.07 +/- 3.39 4.934% * 3.4446% (0.13 1.0 10.00 0.48 7.81) = 1.013% kept T HA VAL 105 - HB3 LYS+ 110 9.35 +/- 3.69 3.310% * 4.6809% (0.36 1.0 10.00 0.24 0.02) = 0.923% kept HA ASN 89 - HB VAL 105 7.23 +/- 1.13 1.646% * 7.9759% (0.29 1.0 1.00 5.09 18.83) = 0.782% kept HB THR 106 - HB VAL 105 6.10 +/- 0.66 2.987% * 3.2145% (0.26 1.0 1.00 2.26 19.95) = 0.572% kept HA ASN 89 - HB3 LYS+ 110 11.31 +/- 3.29 0.842% * 3.2881% (0.87 1.0 1.00 0.70 0.02) = 0.165% kept HB THR 106 - HB3 LYS+ 110 9.84 +/- 2.84 1.788% * 0.3229% (0.79 1.0 1.00 0.08 0.02) = 0.034% HA2 GLY 71 - HB VAL 105 11.18 +/- 4.82 3.527% * 0.0218% (0.20 1.0 1.00 0.02 0.02) = 0.005% T HB2 SER 88 - HB2 LYS+ 44 17.44 +/- 4.29 0.257% * 0.2450% (0.23 1.0 10.00 0.02 0.02) = 0.004% HA THR 46 - HB2 LYS+ 44 7.68 +/- 0.66 1.280% * 0.0375% (0.35 1.0 1.00 0.02 0.33) = 0.003% HA ARG+ 53 - HB3 LYS+ 110 24.63 +/- 8.48 0.480% * 0.0920% (0.85 1.0 1.00 0.02 0.02) = 0.003% HD2 PRO 59 - HB2 LYS+ 44 13.65 +/- 3.24 0.775% * 0.0474% (0.44 1.0 1.00 0.02 0.02) = 0.002% T HA VAL 105 - HB2 LYS+ 44 18.39 +/- 3.28 0.125% * 0.2247% (0.21 1.0 10.00 0.02 0.02) = 0.002% HD2 PRO 59 - HB3 LYS+ 110 22.00 +/- 6.71 0.274% * 0.0827% (0.76 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - HB2 LYS+ 44 13.83 +/- 3.69 0.505% * 0.0375% (0.35 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - HB3 LYS+ 110 16.25 +/- 5.39 0.286% * 0.0655% (0.60 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - HB2 LYS+ 44 17.79 +/- 3.76 0.339% * 0.0527% (0.49 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - HB2 LYS+ 44 16.32 +/- 2.98 0.203% * 0.0540% (0.50 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 59 - HB VAL 105 18.35 +/- 4.97 0.383% * 0.0275% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - HB2 LYS+ 44 11.43 +/- 3.79 1.101% * 0.0084% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - HB3 LYS+ 110 22.65 +/- 6.06 0.118% * 0.0655% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 105 18.86 +/- 4.87 0.272% * 0.0218% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 LYS+ 110 21.34 +/- 4.48 0.079% * 0.0531% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HB VAL 105 21.81 +/- 5.89 0.131% * 0.0306% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 110 16.46 +/- 5.09 0.271% * 0.0147% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB VAL 105 17.40 +/- 4.05 0.199% * 0.0177% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 LYS+ 44 20.97 +/- 3.03 0.068% * 0.0490% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB VAL 105 12.68 +/- 3.56 0.472% * 0.0049% (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 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): 36 chemical-shift based assignments, quality = 0.287, support = 2.33, residual support = 15.8: O HG2 LYS+ 110 - HB3 LYS+ 110 2.71 +/- 0.22 30.570% * 56.0504% (0.30 10.0 1.00 2.96 15.92) = 58.513% kept O HG3 LYS+ 110 - HB3 LYS+ 110 2.66 +/- 0.29 32.220% * 36.8675% (0.27 10.0 1.00 1.46 15.92) = 40.564% kept HB2 LEU 67 - HB2 LYS+ 44 6.80 +/- 1.93 7.645% * 2.9103% (0.28 1.0 1.00 1.10 1.72) = 0.760% kept T HG12 ILE 101 - HB3 LYS+ 110 15.03 +/- 3.54 2.133% * 1.6764% (0.89 1.0 10.00 0.02 0.02) = 0.122% kept T HG3 ARG+ 84 - HB3 LYS+ 110 13.83 +/- 3.21 0.446% * 0.4528% (0.24 1.0 10.00 0.02 0.02) = 0.007% HG12 ILE 101 - HB VAL 105 10.55 +/- 3.21 5.967% * 0.0324% (0.17 1.0 1.00 0.02 0.02) = 0.007% HB ILE 100 - HB2 LYS+ 44 14.24 +/- 4.95 3.200% * 0.0527% (0.28 1.0 1.00 0.02 0.02) = 0.006% T HG12 ILE 101 - HB2 LYS+ 44 16.00 +/- 3.81 0.295% * 0.5275% (0.28 1.0 10.00 0.02 0.02) = 0.005% HB ILE 100 - HB3 LYS+ 110 16.41 +/- 3.76 0.356% * 0.1676% (0.89 1.0 1.00 0.02 0.02) = 0.002% HG LEU 23 - HB3 LYS+ 110 18.26 +/- 5.37 0.285% * 0.1753% (0.93 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 17 - HB3 LYS+ 110 15.78 +/- 5.97 1.547% * 0.0318% (0.17 1.0 1.00 0.02 0.02) = 0.002% HB3 MET 97 - HB3 LYS+ 110 16.75 +/- 5.21 0.594% * 0.0814% (0.43 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HB3 LYS+ 110 18.64 +/- 5.79 0.353% * 0.1175% (0.63 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB VAL 105 10.17 +/- 4.54 3.920% * 0.0098% (0.05 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB VAL 105 10.19 +/- 4.42 3.412% * 0.0108% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 67 - HB3 LYS+ 110 19.38 +/- 3.70 0.134% * 0.1676% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - HB VAL 105 12.73 +/- 2.98 0.616% * 0.0324% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - HB2 LYS+ 44 14.49 +/- 2.49 0.305% * 0.0551% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 67 - HB VAL 105 15.24 +/- 3.73 0.463% * 0.0324% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 22 - HB3 LYS+ 110 18.12 +/- 4.43 0.141% * 0.0955% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HB VAL 105 12.87 +/- 4.02 0.846% * 0.0157% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HB2 LYS+ 44 22.14 +/- 3.78 0.084% * 0.1425% (0.08 1.0 10.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB2 LYS+ 44 14.55 +/- 3.31 0.395% * 0.0301% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HB2 LYS+ 44 13.38 +/- 2.91 0.394% * 0.0256% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB VAL 105 11.43 +/- 3.45 1.138% * 0.0088% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 105 15.65 +/- 5.27 0.343% * 0.0227% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 105 15.74 +/- 3.23 0.213% * 0.0339% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HB VAL 105 13.23 +/- 4.54 0.890% * 0.0061% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB VAL 105 15.36 +/- 2.91 0.224% * 0.0185% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 8 - HB3 LYS+ 110 25.02 +/- 6.96 0.082% * 0.0453% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LYS+ 44 23.56 +/- 4.50 0.086% * 0.0370% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 8 - HB2 LYS+ 44 19.37 +/- 5.15 0.215% * 0.0142% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HB2 LYS+ 44 16.44 +/- 3.55 0.219% * 0.0100% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LYS+ 44 23.31 +/- 4.53 0.079% * 0.0176% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LYS+ 44 23.09 +/- 4.73 0.081% * 0.0159% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 8 - HB VAL 105 22.24 +/- 5.11 0.111% * 0.0088% (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 1997 (0.92, 2.03, 32.99 ppm): 45 chemical-shift based assignments, quality = 0.125, support = 2.93, residual support = 19.4: O QG2 VAL 105 - HB VAL 105 2.12 +/- 0.02 22.895% * 33.3135% (0.12 10.0 2.96 20.74) = 51.742% kept O QG1 VAL 105 - HB VAL 105 2.13 +/- 0.01 22.811% * 26.3806% (0.10 10.0 3.17 20.74) = 40.823% kept QD1 LEU 67 - HB2 LYS+ 44 5.46 +/- 1.60 5.010% * 7.1709% (0.27 1.0 1.94 1.72) = 2.437% kept QG2 VAL 87 - HB3 LYS+ 110 9.18 +/- 4.79 2.395% * 8.7911% (0.69 1.0 0.92 0.02) = 1.428% kept QG2 VAL 62 - HB2 LYS+ 44 5.94 +/- 2.37 7.228% * 1.6122% (0.07 1.0 1.71 3.35) = 0.791% kept QG1 VAL 105 - HB3 LYS+ 110 7.45 +/- 3.68 7.575% * 1.4102% (0.43 1.0 0.24 0.02) = 0.725% kept HG13 ILE 68 - HB2 LYS+ 44 8.52 +/- 2.36 1.285% * 6.2675% (0.30 1.0 1.52 10.22) = 0.546% kept QG2 VAL 73 - HB VAL 105 7.53 +/- 3.22 2.087% * 3.7418% (0.21 1.0 1.32 2.73) = 0.530% kept QG1 VAL 47 - HB2 LYS+ 44 6.22 +/- 1.27 1.342% * 3.1683% (0.24 1.0 0.97 0.48) = 0.288% kept HG12 ILE 68 - HB2 LYS+ 44 8.24 +/- 2.43 5.652% * 0.7367% (0.05 1.0 1.01 10.22) = 0.282% kept HG LEU 74 - HB VAL 105 9.57 +/- 2.89 0.817% * 4.8276% (0.13 1.0 2.71 2.48) = 0.268% kept QD1 LEU 17 - HB3 LYS+ 110 12.00 +/- 5.02 5.407% * 0.1282% (0.46 1.0 0.02 0.02) = 0.047% QG2 VAL 105 - HB3 LYS+ 110 7.47 +/- 3.86 4.274% * 0.1491% (0.54 1.0 0.02 0.02) = 0.043% QG2 VAL 73 - HB3 LYS+ 110 11.42 +/- 4.26 0.882% * 0.2541% (0.92 1.0 0.02 0.02) = 0.015% QG1 VAL 80 - HB3 LYS+ 110 13.37 +/- 4.61 3.156% * 0.0586% (0.21 1.0 0.02 0.02) = 0.013% QG2 VAL 99 - HB2 LYS+ 44 12.62 +/- 2.74 0.335% * 0.1019% (0.37 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HB VAL 105 9.93 +/- 3.85 1.179% * 0.0286% (0.10 1.0 0.02 0.02) = 0.002% QG2 VAL 87 - HB VAL 105 8.96 +/- 2.09 0.772% * 0.0427% (0.15 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HB2 LYS+ 44 14.35 +/- 2.81 0.249% * 0.1039% (0.38 1.0 0.02 0.02) = 0.002% HG LEU 74 - HB3 LYS+ 110 14.05 +/- 3.37 0.150% * 0.1593% (0.58 1.0 0.02 0.02) = 0.002% QG2 VAL 99 - HB3 LYS+ 110 15.80 +/- 3.07 0.085% * 0.2491% (0.90 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HB2 LYS+ 44 9.18 +/- 2.72 0.982% * 0.0146% (0.05 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 110 16.96 +/- 3.51 0.073% * 0.1809% (0.65 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HB3 LYS+ 110 16.43 +/- 3.48 0.062% * 0.2013% (0.73 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HB3 LYS+ 110 16.74 +/- 3.65 0.066% * 0.1597% (0.58 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - HB VAL 105 11.44 +/- 4.21 0.784% * 0.0131% (0.05 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB2 LYS+ 44 16.19 +/- 3.77 0.121% * 0.0782% (0.28 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB VAL 105 13.50 +/- 3.25 0.221% * 0.0404% (0.15 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB VAL 105 12.98 +/- 2.20 0.144% * 0.0557% (0.20 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HB2 LYS+ 44 13.72 +/- 3.36 0.150% * 0.0524% (0.19 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB2 LYS+ 44 14.36 +/- 2.96 0.119% * 0.0652% (0.24 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB2 LYS+ 44 15.03 +/- 3.23 0.127% * 0.0610% (0.22 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HB VAL 105 12.27 +/- 2.13 0.166% * 0.0450% (0.16 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HB3 LYS+ 110 15.61 +/- 4.43 0.162% * 0.0356% (0.13 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 LYS+ 44 11.48 +/- 2.66 0.263% * 0.0213% (0.08 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 105 14.05 +/- 3.13 0.146% * 0.0357% (0.13 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LYS+ 44 16.18 +/- 3.33 0.095% * 0.0483% (0.17 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 LYS+ 110 19.01 +/- 4.74 0.058% * 0.0521% (0.19 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 110 19.53 +/- 4.20 0.053% * 0.0461% (0.17 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LYS+ 110 16.71 +/- 3.31 0.060% * 0.0356% (0.13 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB2 LYS+ 44 18.30 +/- 3.94 0.064% * 0.0240% (0.09 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 105 12.47 +/- 2.47 0.189% * 0.0080% (0.03 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 105 12.65 +/- 2.52 0.156% * 0.0080% (0.03 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 105 16.03 +/- 3.22 0.083% * 0.0103% (0.04 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 105 15.87 +/- 2.54 0.071% * 0.0116% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1998 (8.07, 1.97, 32.89 ppm): 15 chemical-shift based assignments, quality = 0.29, support = 2.8, residual support = 28.8: O HN VAL 122 - HB VAL 122 2.68 +/- 0.55 58.058% * 64.0735% (0.26 10.0 2.84 31.55) = 89.758% kept HN ASN 15 - HB VAL 13 4.43 +/- 1.17 22.717% * 10.7725% (0.38 1.0 2.32 2.66) = 5.905% kept HN CYS 121 - HB VAL 122 5.77 +/- 0.78 7.481% * 23.8663% (0.71 1.0 2.75 8.65) = 4.308% kept HN ASN 15 - HB VAL 122 21.57 +/- 7.20 4.400% * 0.0988% (0.41 1.0 0.02 0.02) = 0.010% HN CYS 121 - HB VAL 13 21.13 +/- 6.79 1.292% * 0.1626% (0.67 1.0 0.02 0.02) = 0.005% HN LYS+ 110 - HB VAL 122 18.73 +/- 4.82 0.665% * 0.1734% (0.71 1.0 0.02 0.02) = 0.003% HN HIS+ 5 - HB VAL 13 15.34 +/- 4.63 0.656% * 0.1746% (0.72 1.0 0.02 0.02) = 0.003% HN HIS+ 5 - HB3 LYS+ 55 20.36 +/- 9.63 1.208% * 0.0721% (0.30 1.0 0.02 0.02) = 0.002% HN LYS+ 110 - HB VAL 13 20.06 +/- 5.81 0.454% * 0.1626% (0.67 1.0 0.02 0.02) = 0.002% HN LYS+ 110 - HB3 LYS+ 55 23.11 +/- 7.93 0.927% * 0.0671% (0.28 1.0 0.02 0.02) = 0.002% HN VAL 122 - HB VAL 13 21.78 +/- 6.84 0.832% * 0.0601% (0.25 1.0 0.02 0.02) = 0.001% HN CYS 121 - HB3 LYS+ 55 23.65 +/- 7.09 0.474% * 0.0671% (0.28 1.0 0.02 0.02) = 0.001% HN HIS+ 5 - HB VAL 122 27.80 +/- 6.18 0.089% * 0.1862% (0.77 1.0 0.02 0.02) = 0.000% HN ASN 15 - HB3 LYS+ 55 18.81 +/- 4.86 0.398% * 0.0383% (0.16 1.0 0.02 0.02) = 0.000% HN VAL 122 - HB3 LYS+ 55 24.10 +/- 7.18 0.350% * 0.0248% (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): 32 chemical-shift based assignments, quality = 0.424, support = 0.522, residual support = 0.163: HA ASN 89 - HB3 PRO 116 9.81 +/- 2.39 11.549% * 12.7110% (0.23 0.57 0.47) = 32.104% kept HA ASN 89 - HB2 LYS+ 117 13.06 +/- 2.00 4.157% * 31.3378% (0.52 0.61 0.02) = 28.489% kept HA ASN 89 - HB3 LYS+ 117 13.46 +/- 2.19 3.940% * 30.7242% (0.50 0.62 0.02) = 26.475% kept HA GLU- 10 - HB2 LYS+ 117 23.22 +/- 7.43 3.167% * 1.6582% (0.84 0.02 0.02) = 1.148% kept HA GLU- 10 - HB3 LYS+ 117 23.50 +/- 7.52 3.153% * 1.5932% (0.81 0.02 0.02) = 1.099% kept HA LEU 17 - HB2 LYS+ 117 17.83 +/- 5.74 3.142% * 1.1215% (0.57 0.02 0.02) = 0.771% kept HA LYS+ 55 - HB3 LYS+ 63 13.49 +/- 3.68 6.744% * 0.4824% (0.24 0.02 0.02) = 0.711% kept HA LEU 17 - HB3 LYS+ 117 18.29 +/- 5.71 2.731% * 1.0775% (0.55 0.02 0.02) = 0.643% kept HB THR 46 - HB3 LYS+ 63 12.56 +/- 2.61 5.874% * 0.4824% (0.24 0.02 0.02) = 0.620% kept HA LYS+ 78 - HB2 LYS+ 117 20.64 +/- 4.38 1.584% * 1.7844% (0.91 0.02 0.02) = 0.618% kept HA LYS+ 78 - HB3 LYS+ 117 20.58 +/- 4.53 1.602% * 1.7144% (0.87 0.02 0.02) = 0.601% kept HA ASN 89 - HB3 LYS+ 63 19.65 +/- 3.76 2.245% * 1.0802% (0.55 0.02 0.02) = 0.530% kept HA GLU- 10 - HB3 LYS+ 63 23.05 +/- 5.07 1.357% * 1.7350% (0.88 0.02 0.02) = 0.515% kept HA THR 79 - HB2 LYS+ 117 18.75 +/- 4.05 2.102% * 1.0468% (0.53 0.02 0.02) = 0.481% kept HA LEU 17 - HB3 PRO 116 15.50 +/- 5.00 4.458% * 0.4845% (0.25 0.02 0.02) = 0.472% kept HA THR 79 - HB3 LYS+ 117 18.70 +/- 4.15 2.111% * 1.0058% (0.51 0.02 0.02) = 0.464% kept HA LEU 17 - HB3 LYS+ 63 20.66 +/- 3.96 1.563% * 1.1734% (0.60 0.02 0.02) = 0.401% kept HA LYS+ 78 - HB3 LYS+ 63 25.87 +/- 6.24 0.857% * 1.8670% (0.95 0.02 0.02) = 0.350% kept HA VAL 73 - HB2 LYS+ 117 15.47 +/- 2.89 3.125% * 0.4883% (0.25 0.02 0.02) = 0.334% kept HA GLU- 10 - HB3 PRO 116 21.70 +/- 6.36 2.012% * 0.7164% (0.36 0.02 0.02) = 0.315% kept HA LYS+ 78 - HB3 PRO 116 19.46 +/- 3.56 1.820% * 0.7709% (0.39 0.02 0.02) = 0.307% kept HB THR 46 - HB3 LYS+ 117 20.00 +/- 5.42 3.156% * 0.4430% (0.22 0.02 0.02) = 0.306% kept HA VAL 73 - HB3 LYS+ 117 15.65 +/- 2.98 2.936% * 0.4692% (0.24 0.02 0.02) = 0.301% kept HA VAL 73 - HB3 PRO 116 13.14 +/- 3.05 6.405% * 0.2110% (0.11 0.02 0.02) = 0.295% kept HB THR 46 - HB2 LYS+ 117 19.88 +/- 5.31 2.818% * 0.4610% (0.23 0.02 0.02) = 0.284% kept HA LYS+ 55 - HB3 LYS+ 117 22.75 +/- 6.26 2.765% * 0.4430% (0.22 0.02 0.02) = 0.268% kept HA THR 79 - HB3 PRO 116 17.44 +/- 3.55 2.533% * 0.4522% (0.23 0.02 0.02) = 0.250% kept HA LYS+ 55 - HB2 LYS+ 117 22.58 +/- 6.37 2.383% * 0.4610% (0.23 0.02 0.02) = 0.240% kept HA THR 79 - HB3 LYS+ 63 26.11 +/- 5.79 0.807% * 1.0953% (0.56 0.02 0.02) = 0.193% kept HA VAL 73 - HB3 LYS+ 63 19.74 +/- 3.72 1.642% * 0.5109% (0.26 0.02 0.02) = 0.183% kept HA LYS+ 55 - HB3 PRO 116 21.17 +/- 5.74 3.072% * 0.1992% (0.10 0.02 0.02) = 0.134% kept HB THR 46 - HB3 PRO 116 18.58 +/- 4.16 2.193% * 0.1992% (0.10 0.02 0.02) = 0.096% Distance limit 5.50 A violated in 11 structures by 1.75 A, kept. Too many assignments. Peak unassigned. Peak 2001 (4.00, 1.96, 32.85 ppm): 32 chemical-shift based assignments, quality = 0.438, support = 0.262, residual support = 0.0869: T HA LYS+ 44 - HB3 LYS+ 55 14.20 +/- 3.58 3.573% * 38.0314% (0.43 10.00 0.10 0.02) = 39.160% kept T HA LYS+ 44 - HB VAL 122 20.51 +/- 7.10 4.390% * 13.5012% (0.73 10.00 0.02 0.02) = 17.080% kept HA ASN 89 - HB2 PRO 116 9.00 +/- 2.30 9.215% * 5.6532% (0.05 1.00 1.34 0.47) = 15.011% kept HA ASN 89 - HB3 LYS+ 55 16.93 +/- 6.13 5.596% * 3.4551% (0.43 1.00 0.09 0.02) = 5.571% kept T HA LYS+ 44 - HB VAL 13 18.83 +/- 3.33 1.142% * 12.8596% (0.70 10.00 0.02 0.02) = 4.231% kept HB THR 39 - HB VAL 13 19.08 +/- 4.56 1.312% * 6.9797% (0.65 1.00 0.12 0.02) = 2.639% kept HB3 SER 77 - HB VAL 122 15.72 +/- 7.06 6.285% * 1.2225% (0.66 1.00 0.02 0.02) = 2.214% kept HB THR 39 - HB2 PRO 116 18.50 +/- 6.34 5.259% * 1.2627% (0.04 1.00 0.32 0.02) = 1.914% kept HA ASN 89 - HB VAL 13 14.99 +/- 4.21 2.762% * 1.2910% (0.70 1.00 0.02 0.02) = 1.028% kept HA1 GLY 92 - HB VAL 13 16.22 +/- 5.18 5.391% * 0.6328% (0.34 1.00 0.02 0.02) = 0.983% kept HB THR 38 - HB VAL 13 17.14 +/- 4.67 4.491% * 0.7361% (0.40 1.00 0.02 0.02) = 0.953% kept HA1 GLY 92 - HB VAL 122 16.05 +/- 5.82 4.945% * 0.6644% (0.36 1.00 0.02 0.02) = 0.947% kept HB3 HIS+ 5 - HB3 LYS+ 55 21.67 +/- 9.68 4.555% * 0.7203% (0.39 1.00 0.02 0.02) = 0.945% kept HB THR 38 - HB2 PRO 116 18.63 +/- 5.99 3.881% * 0.7952% (0.03 1.00 0.33 0.02) = 0.889% kept HB3 HIS+ 5 - HB VAL 13 16.05 +/- 4.66 2.532% * 1.1660% (0.63 1.00 0.02 0.02) = 0.851% kept HA ASN 89 - HB VAL 122 15.84 +/- 3.39 2.167% * 1.3555% (0.73 1.00 0.02 0.02) = 0.846% kept HB THR 95 - HB VAL 122 15.98 +/- 7.31 4.407% * 0.6644% (0.36 1.00 0.02 0.02) = 0.844% kept HB THR 95 - HB VAL 13 17.43 +/- 4.54 3.698% * 0.6328% (0.34 1.00 0.02 0.02) = 0.674% kept HB THR 38 - HB VAL 122 22.96 +/- 8.62 2.868% * 0.7728% (0.42 1.00 0.02 0.02) = 0.639% kept HB THR 39 - HB VAL 122 22.83 +/- 7.87 1.558% * 1.2600% (0.68 1.00 0.02 0.02) = 0.566% kept HB3 SER 77 - HB VAL 13 20.28 +/- 4.25 1.205% * 1.1644% (0.63 1.00 0.02 0.02) = 0.404% kept T HA LYS+ 44 - HB2 PRO 116 17.12 +/- 3.25 1.489% * 0.8427% (0.05 10.00 0.02 0.02) = 0.362% kept HB THR 39 - HB3 LYS+ 55 19.91 +/- 3.94 1.358% * 0.7414% (0.40 1.00 0.02 0.02) = 0.290% kept HA1 GLY 92 - HB2 PRO 116 12.62 +/- 2.84 3.351% * 0.2206% (0.02 1.00 0.11 0.02) = 0.213% kept HA1 GLY 92 - HB3 LYS+ 55 20.41 +/- 6.02 1.320% * 0.3909% (0.21 1.00 0.02 0.02) = 0.149% kept HB3 SER 77 - HB3 LYS+ 55 22.30 +/- 4.91 0.626% * 0.7193% (0.39 1.00 0.02 0.02) = 0.130% kept HB THR 38 - HB3 LYS+ 55 20.26 +/- 3.77 0.910% * 0.4547% (0.25 1.00 0.02 0.02) = 0.119% kept HB3 HIS+ 5 - HB VAL 122 28.83 +/- 6.56 0.322% * 1.2241% (0.66 1.00 0.02 0.02) = 0.114% kept HB THR 95 - HB3 LYS+ 55 20.94 +/- 4.45 0.994% * 0.3909% (0.21 1.00 0.02 0.02) = 0.112% kept HB THR 95 - HB2 PRO 116 14.48 +/- 4.59 6.067% * 0.0415% (0.02 1.00 0.02 0.69) = 0.072% HB3 SER 77 - HB2 PRO 116 17.15 +/- 3.91 1.825% * 0.0763% (0.04 1.00 0.02 0.02) = 0.040% HB3 HIS+ 5 - HB2 PRO 116 24.25 +/- 5.31 0.507% * 0.0764% (0.04 1.00 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 5 structures by 0.79 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 2018 (1.75, 2.03, 32.81 ppm): 24 chemical-shift based assignments, quality = 0.416, support = 0.0279, residual support = 0.02: HB VAL 94 - HB3 LYS+ 110 12.91 +/- 4.38 8.048% * 13.3234% (0.75 0.02 0.02) = 24.323% kept HB2 ARG+ 84 - HB3 LYS+ 110 13.81 +/- 3.47 4.993% * 12.7159% (0.72 0.02 0.02) = 14.403% kept HB3 GLU- 18 - HB3 LYS+ 110 14.19 +/- 6.54 8.007% * 6.0266% (0.34 0.02 0.02) = 10.946% kept HB3 ARG+ 53 - HB3 LYS+ 110 23.47 +/- 8.11 4.124% * 6.0266% (0.34 0.02 0.02) = 5.637% kept HB3 GLU- 18 - HB2 PRO 112 15.66 +/- 6.29 4.242% * 5.0460% (0.06 0.10 0.02) = 4.855% kept HB3 GLU- 18 - HB3 PRO 112 15.72 +/- 6.14 4.344% * 4.8240% (0.05 0.10 0.02) = 4.753% kept HB3 GLU- 50 - HB3 LYS+ 110 21.68 +/- 6.82 4.106% * 5.0451% (0.28 0.02 0.02) = 4.698% kept HB VAL 94 - HB3 PRO 112 14.57 +/- 4.71 6.729% * 2.0956% (0.12 0.02 0.02) = 3.198% kept HB2 ARG+ 84 - HB2 PRO 112 14.51 +/- 4.12 6.640% * 2.0921% (0.12 0.02 0.02) = 3.151% kept HB2 ARG+ 84 - HB3 PRO 112 14.55 +/- 4.24 6.111% * 2.0000% (0.11 0.02 0.02) = 2.772% kept HB3 ARG+ 53 - HB VAL 62 15.38 +/- 4.20 6.362% * 1.8871% (0.11 0.02 0.02) = 2.723% kept HB3 GLU- 50 - HB VAL 62 11.96 +/- 2.54 6.820% * 1.5797% (0.09 0.02 0.02) = 2.444% kept HB2 HIS+ 7 - HB3 LYS+ 110 24.79 +/- 7.67 0.779% * 13.1762% (0.74 0.02 0.02) = 2.327% kept HB VAL 94 - HB2 PRO 112 14.55 +/- 4.29 4.333% * 2.1920% (0.12 0.02 0.02) = 2.154% kept HB VAL 94 - HB VAL 62 17.24 +/- 3.25 2.190% * 4.1719% (0.24 0.02 0.02) = 2.073% kept HB3 GLU- 18 - HB VAL 62 16.84 +/- 4.39 4.780% * 1.8871% (0.11 0.02 0.02) = 2.046% kept HB2 ARG+ 84 - HB VAL 62 22.38 +/- 4.28 1.801% * 3.9817% (0.22 0.02 0.02) = 1.627% kept HB2 HIS+ 7 - HB VAL 62 21.15 +/- 5.06 1.678% * 4.1258% (0.23 0.02 0.02) = 1.571% kept HB2 HIS+ 7 - HB3 PRO 112 24.80 +/- 7.98 3.175% * 2.0724% (0.12 0.02 0.02) = 1.492% kept HB2 HIS+ 7 - HB2 PRO 112 24.85 +/- 7.82 2.106% * 2.1678% (0.12 0.02 0.02) = 1.035% kept HB3 ARG+ 53 - HB2 PRO 112 23.38 +/- 7.94 2.630% * 0.9915% (0.06 0.02 0.02) = 0.591% kept HB3 ARG+ 53 - HB3 PRO 112 23.53 +/- 8.02 2.360% * 0.9479% (0.05 0.02 0.02) = 0.507% kept HB3 GLU- 50 - HB2 PRO 112 20.93 +/- 6.35 1.942% * 0.8300% (0.05 0.02 0.02) = 0.366% kept HB3 GLU- 50 - HB3 PRO 112 21.15 +/- 6.40 1.703% * 0.7935% (0.04 0.02 0.02) = 0.306% kept Distance limit 5.50 A violated in 5 structures by 1.24 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2019 (1.61, 2.12, 32.96 ppm): 30 chemical-shift based assignments, quality = 0.21, support = 2.36, residual support = 15.9: O HG3 LYS+ 110 - HB2 LYS+ 110 2.66 +/- 0.27 41.017% * 56.3285% (0.21 10.0 2.91 15.92) = 61.048% kept O HG2 LYS+ 110 - HB2 LYS+ 110 2.83 +/- 0.24 34.481% * 42.7184% (0.21 10.0 1.50 15.92) = 38.920% kept HG3 LYS+ 110 - HB VAL 87 12.04 +/- 6.44 6.481% * 0.0684% (0.25 1.0 0.02 0.02) = 0.012% HG2 LYS+ 110 - HB VAL 87 12.08 +/- 5.90 4.244% * 0.0692% (0.26 1.0 0.02 0.02) = 0.008% HD3 LYS+ 32 - HB VAL 87 15.01 +/- 5.21 1.120% * 0.0559% (0.21 1.0 0.02 0.02) = 0.002% HG12 ILE 101 - HB VAL 87 14.15 +/- 3.45 1.409% * 0.0423% (0.16 1.0 0.02 0.02) = 0.002% HB3 LEU 17 - HB VAL 87 14.11 +/- 6.35 0.901% * 0.0626% (0.23 1.0 0.02 0.02) = 0.001% HB3 LEU 17 - HB2 LYS+ 110 16.60 +/- 5.91 1.045% * 0.0515% (0.19 1.0 0.02 0.02) = 0.001% HG LEU 23 - HB VAL 87 15.84 +/- 4.59 0.911% * 0.0367% (0.14 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB2 LYS+ 110 18.94 +/- 6.05 0.606% * 0.0515% (0.19 1.0 0.02 0.02) = 0.001% HG12 ILE 101 - HB2 LYS+ 110 15.79 +/- 3.25 0.779% * 0.0349% (0.13 1.0 0.02 0.02) = 0.001% HB ILE 100 - HB VAL 87 15.73 +/- 3.55 0.374% * 0.0423% (0.16 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 125 22.33 +/- 8.32 1.100% * 0.0124% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 87 15.20 +/- 4.85 0.626% * 0.0215% (0.08 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 87 17.12 +/- 3.97 0.305% * 0.0423% (0.16 1.0 0.02 0.02) = 0.000% HG LEU 23 - HB2 LYS+ 110 18.81 +/- 5.54 0.398% * 0.0302% (0.11 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LYS+ 110 18.32 +/- 5.71 0.244% * 0.0460% (0.17 1.0 0.02 0.02) = 0.000% HB ILE 100 - HB2 LYS+ 110 17.16 +/- 3.63 0.276% * 0.0349% (0.13 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 125 23.27 +/- 6.98 0.436% * 0.0203% (0.08 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 125 24.33 +/- 7.50 0.490% * 0.0164% (0.06 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 125 22.96 +/- 6.89 0.379% * 0.0200% (0.07 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 125 19.38 +/- 7.11 0.371% * 0.0183% (0.07 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 87 20.11 +/- 2.08 0.104% * 0.0626% (0.23 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LYS+ 110 18.28 +/- 5.75 0.364% * 0.0177% (0.07 1.0 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 125 24.03 +/- 6.26 0.439% * 0.0108% (0.04 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HB2 LYS+ 110 20.14 +/- 3.62 0.128% * 0.0349% (0.13 1.0 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 125 18.96 +/- 5.85 0.254% * 0.0124% (0.05 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - HB VAL 125 22.59 +/- 5.68 0.144% * 0.0183% (0.07 1.0 0.02 0.02) = 0.000% HB ILE 100 - HB VAL 125 20.70 +/- 6.57 0.196% * 0.0124% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 125 23.94 +/- 6.75 0.379% * 0.0063% (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 2020 (1.53, 2.03, 32.90 ppm): 48 chemical-shift based assignments, quality = 0.105, support = 2.17, residual support = 6.2: HG LEU 43 - HB2 LYS+ 44 5.64 +/- 1.08 10.469% * 29.0944% (0.15 1.00 2.18 10.05) = 52.712% kept T HG LEU 74 - HB VAL 105 9.57 +/- 2.89 4.587% * 45.4563% (0.03 10.00 2.71 2.48) = 36.083% kept HB2 LYS+ 72 - HB VAL 105 9.62 +/- 4.89 7.166% * 2.3592% (0.04 1.00 0.67 0.02) = 2.926% kept HD3 LYS+ 108 - HB VAL 105 7.88 +/- 2.60 7.089% * 1.4574% (0.03 1.00 0.59 0.37) = 1.788% kept HG LEU 43 - HB VAL 62 9.85 +/- 2.46 3.375% * 2.8687% (0.08 1.00 0.42 0.02) = 1.675% kept QG2 VAL 80 - HB3 LYS+ 110 12.58 +/- 4.03 4.282% * 1.6346% (0.91 1.00 0.02 0.02) = 1.211% kept HG3 LYS+ 72 - HB VAL 105 10.02 +/- 5.44 8.171% * 0.6256% (0.05 1.00 0.13 0.02) = 0.885% kept T HG LEU 74 - HB3 LYS+ 110 14.05 +/- 3.37 0.948% * 2.6211% (0.15 10.00 0.02 0.02) = 0.430% kept QG2 VAL 80 - HB VAL 105 11.00 +/- 3.94 5.355% * 0.2835% (0.16 1.00 0.02 0.02) = 0.263% kept HD3 LYS+ 108 - HB3 LYS+ 110 7.59 +/- 1.55 4.443% * 0.2869% (0.16 1.00 0.02 0.02) = 0.221% kept T HG LEU 74 - HB VAL 62 15.43 +/- 3.59 0.715% * 1.6807% (0.02 10.00 0.10 0.02) = 0.208% kept HB3 LEU 90 - HB3 LYS+ 110 12.96 +/- 4.48 2.734% * 0.4085% (0.23 1.00 0.02 0.02) = 0.193% kept HB3 LEU 23 - HB3 LYS+ 110 18.19 +/- 5.23 0.653% * 1.3118% (0.73 1.00 0.02 0.02) = 0.148% kept HG3 LYS+ 72 - HB3 LYS+ 110 15.72 +/- 4.98 0.990% * 0.5588% (0.31 1.00 0.02 0.02) = 0.096% HG LEU 43 - HB3 LYS+ 110 20.28 +/- 4.60 0.497% * 1.0598% (0.59 1.00 0.02 0.02) = 0.091% HG13 ILE 29 - HB2 LYS+ 44 11.43 +/- 3.16 3.313% * 0.1406% (0.08 1.00 0.02 0.02) = 0.081% T HG LEU 74 - HB2 LYS+ 44 14.36 +/- 2.96 0.706% * 0.6592% (0.04 10.00 0.02 0.02) = 0.081% QG2 THR 24 - HB3 LYS+ 110 16.81 +/- 4.19 0.627% * 0.7345% (0.41 1.00 0.02 0.02) = 0.080% HG LEU 9 - HB2 LYS+ 44 17.20 +/- 5.96 1.141% * 0.3804% (0.21 1.00 0.02 0.02) = 0.075% HB2 LYS+ 72 - HB3 LYS+ 110 14.83 +/- 4.57 0.991% * 0.4085% (0.23 1.00 0.02 0.02) = 0.070% HG13 ILE 29 - HB VAL 62 11.99 +/- 3.71 5.019% * 0.0717% (0.04 1.00 0.02 0.02) = 0.062% HG3 LYS+ 72 - HB VAL 62 15.40 +/- 4.86 4.714% * 0.0717% (0.04 1.00 0.02 0.02) = 0.058% HG13 ILE 29 - HB3 LYS+ 110 19.55 +/- 5.08 0.497% * 0.5588% (0.31 1.00 0.02 0.02) = 0.048% HG LEU 9 - HB3 LYS+ 110 24.68 +/- 6.14 0.181% * 1.5123% (0.84 1.00 0.02 0.02) = 0.047% HG LEU 43 - HB VAL 105 16.50 +/- 3.27 1.224% * 0.1838% (0.10 1.00 0.02 0.02) = 0.039% HB3 LEU 23 - HB2 LYS+ 44 15.16 +/- 2.46 0.662% * 0.3299% (0.18 1.00 0.02 0.02) = 0.038% HB3 LEU 9 - HB2 LYS+ 44 17.35 +/- 6.23 2.066% * 0.1027% (0.06 1.00 0.02 0.02) = 0.037% QG2 THR 24 - HB2 LYS+ 44 15.37 +/- 3.05 1.113% * 0.1847% (0.10 1.00 0.02 0.02) = 0.036% HB3 LEU 90 - HB VAL 105 10.06 +/- 1.92 2.878% * 0.0708% (0.04 1.00 0.02 0.02) = 0.035% HB2 LYS+ 72 - HB2 LYS+ 44 14.00 +/- 3.59 1.685% * 0.1027% (0.06 1.00 0.02 0.02) = 0.030% HG3 LYS+ 72 - HB2 LYS+ 44 14.01 +/- 4.32 1.175% * 0.1406% (0.08 1.00 0.02 0.02) = 0.029% QG2 VAL 80 - HB2 LYS+ 44 18.84 +/- 4.13 0.370% * 0.4111% (0.23 1.00 0.02 0.02) = 0.026% HB3 LEU 23 - HB VAL 105 16.06 +/- 3.51 0.625% * 0.2275% (0.13 1.00 0.02 0.02) = 0.025% QG2 THR 24 - HB VAL 105 15.64 +/- 3.59 1.041% * 0.1274% (0.07 1.00 0.02 0.02) = 0.023% HG LEU 9 - HB VAL 62 19.82 +/- 5.96 0.623% * 0.1940% (0.11 1.00 0.02 0.02) = 0.021% HB3 LEU 90 - HB VAL 62 19.58 +/- 5.61 2.251% * 0.0524% (0.03 1.00 0.02 0.02) = 0.020% HB3 LEU 23 - HB VAL 62 15.56 +/- 2.92 0.529% * 0.1683% (0.09 1.00 0.02 0.02) = 0.015% HG LEU 9 - HB VAL 105 21.46 +/- 5.31 0.336% * 0.2623% (0.15 1.00 0.02 0.02) = 0.015% HB3 LEU 9 - HB3 LYS+ 110 24.37 +/- 6.10 0.203% * 0.4085% (0.23 1.00 0.02 0.02) = 0.014% QG2 VAL 80 - HB VAL 62 19.55 +/- 3.93 0.324% * 0.2097% (0.12 1.00 0.02 0.02) = 0.012% HG13 ILE 29 - HB VAL 105 16.28 +/- 2.79 0.594% * 0.0969% (0.05 1.00 0.02 0.02) = 0.010% HB3 LEU 90 - HB2 LYS+ 44 18.92 +/- 4.41 0.541% * 0.1027% (0.06 1.00 0.02 0.02) = 0.010% QG2 THR 24 - HB VAL 62 15.83 +/- 3.04 0.584% * 0.0942% (0.05 1.00 0.02 0.02) = 0.010% HB2 LYS+ 72 - HB VAL 62 15.27 +/- 4.00 0.981% * 0.0524% (0.03 1.00 0.02 0.02) = 0.009% HB3 LEU 9 - HB VAL 62 20.03 +/- 6.04 0.725% * 0.0524% (0.03 1.00 0.02 0.02) = 0.007% HB3 LEU 9 - HB VAL 105 21.20 +/- 6.21 0.507% * 0.0708% (0.04 1.00 0.02 0.02) = 0.006% HD3 LYS+ 108 - HB2 LYS+ 44 23.67 +/- 3.89 0.154% * 0.0722% (0.04 1.00 0.02 0.02) = 0.002% HD3 LYS+ 108 - HB VAL 62 23.89 +/- 4.68 0.146% * 0.0368% (0.02 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2021 (1.45, 1.80, 32.89 ppm): 48 chemical-shift based assignments, quality = 0.0799, support = 1.89, residual support = 19.5: O HD3 LYS+ 44 - HB3 LYS+ 44 2.51 +/- 0.32 38.308% * 36.1110% (0.06 10.0 1.00 1.93 20.85) = 86.329% kept HB3 LYS+ 60 - HB2 PRO 59 4.49 +/- 0.60 7.978% * 14.2702% (0.19 1.0 1.00 2.26 17.47) = 7.104% kept HB3 LYS+ 60 - HB3 LYS+ 63 7.60 +/- 2.35 4.897% * 10.6067% (0.43 1.0 1.00 0.75 0.52) = 3.242% kept HB3 LYS+ 60 - HB3 PRO 59 5.94 +/- 0.52 3.232% * 7.5409% (0.13 1.0 1.00 1.81 17.47) = 1.521% kept HG LEU 74 - HB2 LYS+ 117 13.91 +/- 4.66 1.058% * 5.6366% (0.21 1.0 1.00 0.82 0.02) = 0.372% kept HB3 LEU 67 - HB3 LYS+ 44 6.32 +/- 1.98 6.539% * 0.6201% (0.08 1.0 1.00 0.22 1.72) = 0.253% kept HD3 LYS+ 44 - HB3 LYS+ 63 9.97 +/- 3.40 1.542% * 2.6245% (0.13 1.0 1.00 0.60 0.02) = 0.253% kept HG LEU 74 - HB3 LYS+ 117 14.08 +/- 4.57 0.702% * 5.3253% (0.21 1.0 1.00 0.76 0.02) = 0.233% kept T HG LEU 74 - HB3 PRO 59 15.05 +/- 4.71 0.960% * 3.8048% (0.05 1.0 10.00 0.23 0.02) = 0.228% kept T HG LEU 74 - HB2 PRO 59 15.11 +/- 4.40 0.549% * 5.9755% (0.08 1.0 10.00 0.24 0.02) = 0.205% kept HG3 LYS+ 55 - HB2 PRO 59 9.75 +/- 4.09 8.189% * 0.0895% (0.13 1.0 1.00 0.02 0.02) = 0.046% HG3 LYS+ 55 - HB3 PRO 59 9.76 +/- 3.85 10.401% * 0.0589% (0.09 1.0 1.00 0.02 0.02) = 0.038% HG3 LYS+ 55 - HB3 LYS+ 63 12.76 +/- 4.97 1.881% * 0.2000% (0.30 1.0 1.00 0.02 0.02) = 0.023% T HG LEU 90 - HB2 PRO 59 20.45 +/- 5.46 0.208% * 1.3707% (0.21 1.0 10.00 0.02 0.02) = 0.018% HG3 LYS+ 55 - HB3 LYS+ 117 23.28 +/- 6.68 0.874% * 0.2503% (0.38 1.0 1.00 0.02 0.02) = 0.014% HG3 LYS+ 55 - HB2 LYS+ 117 23.12 +/- 6.81 0.894% * 0.2441% (0.37 1.0 1.00 0.02 0.02) = 0.014% HD3 LYS+ 113 - HB3 LYS+ 117 11.61 +/- 2.49 0.895% * 0.2326% (0.35 1.0 1.00 0.02 0.02) = 0.013% T HG LEU 90 - HB3 PRO 59 20.41 +/- 5.73 0.209% * 0.9017% (0.14 1.0 10.00 0.02 0.02) = 0.012% HD3 LYS+ 113 - HB2 LYS+ 117 10.97 +/- 2.21 0.730% * 0.2268% (0.34 1.0 1.00 0.02 0.02) = 0.010% HG LEU 90 - HB3 LYS+ 63 22.37 +/- 5.94 0.481% * 0.3064% (0.46 1.0 1.00 0.02 0.02) = 0.009% HB3 LEU 67 - HB3 LYS+ 63 9.29 +/- 1.28 1.016% * 0.1326% (0.20 1.0 1.00 0.02 0.02) = 0.008% HG LEU 90 - HB2 LYS+ 117 15.54 +/- 3.51 0.334% * 0.3740% (0.56 1.0 1.00 0.02 0.02) = 0.008% HG LEU 90 - HB3 LYS+ 117 16.09 +/- 3.29 0.260% * 0.3834% (0.58 1.0 1.00 0.02 0.02) = 0.006% HB3 LYS+ 60 - HB3 LYS+ 44 11.67 +/- 3.07 0.744% * 0.1200% (0.18 1.0 1.00 0.02 0.02) = 0.006% HB3 LYS+ 60 - HB2 LYS+ 117 22.03 +/- 5.23 0.187% * 0.3452% (0.52 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 67 - HB2 PRO 59 10.62 +/- 1.87 1.004% * 0.0593% (0.09 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 60 - HB3 LYS+ 117 22.09 +/- 5.20 0.166% * 0.3539% (0.53 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 55 - HB3 LYS+ 44 15.16 +/- 4.04 0.469% * 0.0848% (0.13 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 67 - HB3 LYS+ 117 18.29 +/- 4.90 0.213% * 0.1659% (0.25 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB2 PRO 59 12.18 +/- 3.34 0.796% * 0.0394% (0.06 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 67 - HB2 LYS+ 117 18.18 +/- 4.73 0.193% * 0.1618% (0.24 1.0 1.00 0.02 0.02) = 0.002% HG LEU 90 - HB3 LYS+ 44 20.02 +/- 4.11 0.234% * 0.1300% (0.20 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 67 - HB3 PRO 59 11.23 +/- 2.20 0.751% * 0.0390% (0.06 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB3 PRO 59 12.75 +/- 3.41 0.856% * 0.0259% (0.04 1.0 1.00 0.02 0.02) = 0.001% HG LEU 74 - HB3 LYS+ 63 17.58 +/- 3.77 0.175% * 0.1120% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB2 LYS+ 117 18.96 +/- 4.31 0.172% * 0.1075% (0.16 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB2 PRO 59 23.61 +/- 6.63 0.221% * 0.0831% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG LEU 74 - HB3 LYS+ 44 14.46 +/- 3.15 0.384% * 0.0475% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB3 LYS+ 117 19.15 +/- 4.18 0.147% * 0.1102% (0.17 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB3 LYS+ 117 20.76 +/- 6.01 0.139% * 0.1102% (0.17 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB2 LYS+ 117 20.71 +/- 5.85 0.141% * 0.1075% (0.16 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB3 PRO 59 23.44 +/- 6.97 0.254% * 0.0547% (0.08 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB3 LYS+ 63 25.45 +/- 5.73 0.072% * 0.1858% (0.28 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB3 LYS+ 44 21.92 +/- 5.58 0.116% * 0.0788% (0.12 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB2 PRO 59 24.02 +/- 5.43 0.138% * 0.0394% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 PRO 59 23.91 +/- 5.83 0.181% * 0.0259% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 63 26.29 +/- 4.49 0.047% * 0.0881% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 44 24.20 +/- 3.89 0.064% * 0.0374% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.164, support = 2.03, residual support = 19.7: O HD3 LYS+ 44 - HB2 LYS+ 44 3.48 +/- 0.35 39.635% * 67.3555% (0.16 10.0 1.00 2.04 20.85) = 94.152% kept T HG LEU 74 - HB VAL 105 9.57 +/- 2.89 5.461% * 19.5071% (0.05 1.0 10.00 2.71 2.48) = 3.757% kept HG3 LYS+ 108 - HB3 LYS+ 110 7.61 +/- 1.69 6.738% * 4.5325% (0.68 1.0 1.00 0.33 0.02) = 1.077% kept HG3 LYS+ 108 - HB VAL 105 8.45 +/- 2.32 5.741% * 2.9550% (0.09 1.0 1.00 1.52 0.37) = 0.598% kept QG2 THR 38 - HB2 LYS+ 44 7.77 +/- 1.27 5.719% * 0.7806% (0.07 1.0 1.00 0.57 0.02) = 0.157% kept T HG LEU 74 - HB3 LYS+ 110 14.05 +/- 3.37 1.454% * 1.3971% (0.34 1.0 10.00 0.02 0.02) = 0.072% HG LEU 90 - HB3 LYS+ 110 13.32 +/- 5.05 5.028% * 0.3905% (0.95 1.0 1.00 0.02 0.02) = 0.069% HG LEU 90 - HB VAL 105 10.68 +/- 2.41 2.639% * 0.2332% (0.13 1.0 1.00 0.09 0.02) = 0.022% HD3 LYS+ 113 - HB3 LYS+ 110 11.31 +/- 2.11 1.571% * 0.3828% (0.93 1.0 1.00 0.02 0.02) = 0.021% HG3 LYS+ 55 - HB3 LYS+ 110 23.09 +/- 8.92 1.261% * 0.3905% (0.95 1.0 1.00 0.02 0.02) = 0.017% T HG LEU 74 - HB2 LYS+ 44 14.36 +/- 2.96 0.882% * 0.3385% (0.08 1.0 10.00 0.02 0.02) = 0.011% HB3 LYS+ 60 - HB2 LYS+ 44 12.29 +/- 3.02 2.316% * 0.0972% (0.24 1.0 1.00 0.02 0.02) = 0.008% QB ALA 42 - HB2 LYS+ 44 5.88 +/- 0.63 9.526% * 0.0218% (0.05 1.0 1.00 0.02 0.02) = 0.007% HB3 LYS+ 60 - HB3 LYS+ 110 22.44 +/- 5.52 0.456% * 0.4011% (0.98 1.0 1.00 0.02 0.02) = 0.006% HG3 LYS+ 55 - HB2 LYS+ 44 15.35 +/- 4.32 1.111% * 0.0946% (0.23 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 113 - HB VAL 105 14.08 +/- 3.57 1.357% * 0.0534% (0.13 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 38 - HB3 LYS+ 110 16.79 +/- 3.77 0.610% * 0.1125% (0.27 1.0 1.00 0.02 0.02) = 0.002% HG LEU 90 - HB2 LYS+ 44 19.51 +/- 4.38 0.629% * 0.0946% (0.23 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 55 - HB VAL 105 19.44 +/- 6.82 1.054% * 0.0545% (0.13 1.0 1.00 0.02 0.02) = 0.002% QB ALA 42 - HB3 LYS+ 110 18.40 +/- 4.26 0.581% * 0.0901% (0.22 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB3 LYS+ 110 23.63 +/- 4.56 0.182% * 0.2780% (0.68 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 60 - HB VAL 105 18.65 +/- 4.29 0.900% * 0.0560% (0.14 1.0 1.00 0.02 0.02) = 0.002% QB ALA 37 - HB2 LYS+ 44 11.40 +/- 1.69 1.514% * 0.0273% (0.07 1.0 1.00 0.02 0.02) = 0.001% QB ALA 37 - HB3 LYS+ 110 20.62 +/- 4.50 0.334% * 0.1125% (0.27 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB VAL 105 19.64 +/- 4.25 0.710% * 0.0388% (0.09 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB2 LYS+ 44 21.61 +/- 5.30 0.293% * 0.0928% (0.23 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 38 - HB VAL 105 14.03 +/- 2.62 0.972% * 0.0157% (0.04 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB2 LYS+ 44 24.01 +/- 3.75 0.182% * 0.0674% (0.16 1.0 1.00 0.02 0.02) = 0.000% QB ALA 42 - HB VAL 105 15.69 +/- 2.70 0.705% * 0.0126% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB ALA 37 - HB VAL 105 18.00 +/- 3.11 0.436% * 0.0157% (0.04 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 = 0.317, support = 0.02, residual support = 0.02: HG LEU 74 - HB VAL 87 12.55 +/- 2.29 24.061% * 30.9314% (0.39 0.02 0.02) = 40.184% kept HG LEU 74 - HB2 LYS+ 110 14.81 +/- 3.18 16.237% * 32.4795% (0.41 0.02 0.02) = 28.474% kept HG2 LYS+ 32 - HB VAL 87 14.38 +/- 5.09 22.141% * 11.2011% (0.14 0.02 0.02) = 13.390% kept HG2 LYS+ 32 - HB2 LYS+ 110 17.75 +/- 5.65 14.358% * 11.7617% (0.15 0.02 0.02) = 9.118% kept HG LEU 74 - HB VAL 125 18.31 +/- 5.60 12.467% * 10.0037% (0.13 0.02 0.02) = 6.734% kept HG2 LYS+ 32 - HB VAL 125 23.67 +/- 7.23 10.735% * 3.6226% (0.05 0.02 0.02) = 2.100% kept Distance limit 5.50 A violated in 19 structures by 3.85 A, eliminated. Peak unassigned. Peak 2026 (0.84, 1.97, 32.87 ppm): 56 chemical-shift based assignments, quality = 0.578, support = 1.44, residual support = 3.39: O QG2 VAL 13 - HB VAL 13 2.12 +/- 0.02 30.840% * 63.6484% (0.62 10.0 1.00 1.66 3.40) = 66.902% kept O QG1 VAL 13 - HB VAL 13 2.12 +/- 0.01 30.843% * 31.2538% (0.50 10.0 1.00 1.00 3.40) = 32.855% kept T QG1 VAL 94 - HB VAL 105 7.15 +/- 2.28 2.610% * 1.6794% (0.02 1.0 10.00 1.33 0.84) = 0.149% kept T HG LEU 74 - HB VAL 105 9.57 +/- 2.89 1.009% * 1.9080% (0.02 1.0 10.00 2.71 2.48) = 0.066% QD2 LEU 17 - HB VAL 13 8.17 +/- 2.43 7.654% * 0.0241% (0.19 1.0 1.00 0.02 0.02) = 0.006% HB ILE 101 - HB VAL 122 15.46 +/- 6.24 1.289% * 0.0582% (0.47 1.0 1.00 0.02 0.02) = 0.003% HG2 LYS+ 117 - HB VAL 13 22.50 +/- 7.90 0.571% * 0.0738% (0.60 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 13 - HB VAL 122 18.27 +/- 6.02 0.566% * 0.0678% (0.55 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HB3 LYS+ 55 8.52 +/- 2.05 1.130% * 0.0305% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB ILE 101 - HB3 LYS+ 55 16.00 +/- 5.55 1.354% * 0.0234% (0.19 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HB VAL 122 18.15 +/- 6.46 0.366% * 0.0830% (0.67 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 94 - HB VAL 122 12.23 +/- 4.24 0.587% * 0.0445% (0.36 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 17 - HB VAL 122 15.65 +/- 5.50 0.953% * 0.0261% (0.21 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HB VAL 13 12.95 +/- 4.03 0.328% * 0.0700% (0.56 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HB VAL 122 14.28 +/- 3.42 0.266% * 0.0801% (0.65 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB VAL 122 14.20 +/- 3.34 0.298% * 0.0707% (0.57 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 113 - HB VAL 13 20.87 +/- 8.33 0.655% * 0.0321% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG LEU 74 - HB VAL 122 14.66 +/- 5.50 0.615% * 0.0336% (0.27 1.0 1.00 0.02 4.34) = 0.001% QG2 ILE 100 - HB VAL 13 12.65 +/- 4.50 0.928% * 0.0217% (0.18 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB VAL 13 22.08 +/- 7.59 0.299% * 0.0652% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB ILE 101 - HB VAL 13 15.31 +/- 4.07 0.343% * 0.0536% (0.43 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 113 - HB VAL 13 21.29 +/- 8.18 0.316% * 0.0473% (0.38 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 90 - HB3 LYS+ 55 15.74 +/- 6.36 1.111% * 0.0105% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 55 15.49 +/- 4.32 0.855% * 0.0135% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB VAL 122 14.60 +/- 5.67 0.474% * 0.0235% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB VAL 13 12.65 +/- 3.08 0.251% * 0.0411% (0.33 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB VAL 13 13.38 +/- 4.28 0.301% * 0.0241% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB VAL 105 13.29 +/- 4.17 1.530% * 0.0047% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB VAL 105 13.70 +/- 4.42 1.584% * 0.0038% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB VAL 122 18.89 +/- 5.37 0.111% * 0.0514% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - HB VAL 105 10.40 +/- 3.32 1.658% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 13 15.44 +/- 3.36 0.171% * 0.0310% (0.25 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LYS+ 55 15.14 +/- 4.82 0.505% * 0.0105% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB VAL 122 18.27 +/- 3.32 0.070% * 0.0759% (0.61 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB3 LYS+ 55 15.78 +/- 4.09 0.283% * 0.0179% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB VAL 13 13.44 +/- 4.73 0.288% * 0.0174% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 55 15.99 +/- 6.27 0.586% * 0.0076% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB VAL 122 18.85 +/- 5.53 0.112% * 0.0348% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB3 LYS+ 55 12.99 +/- 3.42 0.408% * 0.0095% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB VAL 122 14.87 +/- 3.15 0.146% * 0.0261% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LYS+ 55 23.66 +/- 6.66 0.128% * 0.0284% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 LYS+ 55 16.56 +/- 3.63 0.102% * 0.0334% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 LYS+ 55 16.47 +/- 3.78 0.117% * 0.0273% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 55 24.00 +/- 6.27 0.099% * 0.0322% (0.26 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB VAL 122 14.83 +/- 3.09 0.145% * 0.0188% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB VAL 105 10.84 +/- 3.84 1.415% * 0.0015% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB VAL 105 13.74 +/- 4.26 0.528% * 0.0029% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB3 LYS+ 55 24.08 +/- 7.66 0.068% * 0.0207% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB VAL 105 8.54 +/- 2.08 1.128% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 LYS+ 55 23.84 +/- 7.70 0.073% * 0.0140% (0.11 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB VAL 105 8.38 +/- 1.60 0.692% * 0.0015% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB VAL 105 13.49 +/- 4.42 0.406% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB VAL 105 17.13 +/- 3.97 0.155% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB VAL 105 13.50 +/- 2.34 0.160% * 0.0043% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 105 16.72 +/- 3.94 0.142% * 0.0040% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB VAL 105 11.13 +/- 2.68 0.380% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2028 (7.81, 2.13, 32.54 ppm): 5 chemical-shift based assignments, quality = 0.0467, support = 4.36, residual support = 28.7: O HN VAL 87 - HB VAL 87 3.42 +/- 0.43 79.829% * 99.3014% (0.05 10.0 4.36 28.68) = 99.939% kept HN LYS+ 55 - HB VAL 87 19.96 +/- 7.51 12.395% * 0.2622% (0.12 1.0 0.02 0.02) = 0.041% HN ALA 93 - HB VAL 87 11.51 +/- 2.56 6.080% * 0.2373% (0.11 1.0 0.02 0.02) = 0.018% HN THR 46 - HB VAL 87 18.63 +/- 4.33 1.051% * 0.0903% (0.04 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HB VAL 87 20.77 +/- 4.03 0.646% * 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): 20 chemical-shift based assignments, quality = 0.838, support = 4.21, residual support = 20.2: O HN LYS+ 55 - HB3 LYS+ 55 3.57 +/- 0.51 40.116% * 95.9039% (0.84 10.0 4.23 20.35) = 99.326% kept HN VAL 87 - HB2 PRO 116 6.06 +/- 4.36 27.734% * 0.5022% (0.05 1.0 1.91 0.02) = 0.360% kept HN LYS+ 63 - HB3 LYS+ 55 12.24 +/- 3.90 2.864% * 3.0646% (0.72 1.0 0.75 0.02) = 0.227% kept HN VAL 87 - HB3 LYS+ 55 18.64 +/- 8.19 14.590% * 0.2147% (0.13 1.0 0.30 0.02) = 0.081% HN ALA 93 - HB VAL 13 15.93 +/- 5.07 4.194% * 0.0161% (0.14 1.0 0.02 0.02) = 0.002% HN ALA 93 - HB2 PRO 116 12.22 +/- 2.80 2.180% * 0.0220% (0.19 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HB2 PRO 116 21.01 +/- 5.53 1.236% * 0.0348% (0.31 1.0 0.02 0.02) = 0.001% HN ALA 93 - HB3 LYS+ 55 20.35 +/- 5.82 0.596% * 0.0605% (0.53 1.0 0.02 0.02) = 0.001% HN ALA 93 - HB VAL 122 15.98 +/- 5.56 1.140% * 0.0164% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 122 24.39 +/- 7.03 0.602% * 0.0222% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 122 25.33 +/- 6.72 0.504% * 0.0260% (0.23 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 13 19.84 +/- 4.96 0.479% * 0.0255% (0.22 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 13 22.11 +/- 4.16 0.426% * 0.0217% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 PRO 116 20.69 +/- 3.39 0.247% * 0.0296% (0.26 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB3 PRO 35 17.43 +/- 3.84 0.514% * 0.0076% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 PRO 35 20.27 +/- 4.66 0.375% * 0.0103% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 35 23.57 +/- 3.56 0.258% * 0.0121% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 122 15.63 +/- 3.01 0.741% * 0.0039% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 13 18.34 +/- 4.79 0.449% * 0.0038% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB3 PRO 35 20.38 +/- 5.56 0.753% * 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): 16 chemical-shift based assignments, quality = 0.527, support = 3.9, residual support = 19.6: O HN LYS+ 63 - HB3 LYS+ 63 2.88 +/- 0.49 65.587% * 99.3404% (0.53 10.0 3.90 19.57) = 99.982% kept HD22 ASN 89 - HB3 PRO 116 10.71 +/- 3.18 9.671% * 0.0562% (0.30 1.0 0.02 0.47) = 0.008% HN THR 38 - HB3 PRO 116 19.80 +/- 6.57 3.073% * 0.0319% (0.17 1.0 0.02 0.02) = 0.002% HN THR 38 - HB3 LYS+ 117 21.55 +/- 8.79 4.990% * 0.0171% (0.09 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HB3 LYS+ 63 14.31 +/- 3.88 3.289% * 0.0235% (0.12 1.0 0.02 0.02) = 0.001% HD22 ASN 89 - HB3 LYS+ 63 20.64 +/- 5.60 2.049% * 0.0367% (0.19 1.0 0.02 0.02) = 0.001% HN THR 38 - HB2 LYS+ 117 21.22 +/- 8.68 3.153% * 0.0178% (0.09 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HB3 PRO 116 21.16 +/- 3.81 0.270% * 0.1520% (0.81 1.0 0.02 0.02) = 0.001% HD22 ASN 89 - HB2 LYS+ 117 13.82 +/- 3.20 1.293% * 0.0314% (0.17 1.0 0.02 0.02) = 0.001% HD22 ASN 89 - HB3 LYS+ 117 14.16 +/- 3.46 1.321% * 0.0302% (0.16 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HB3 LYS+ 117 22.97 +/- 6.35 1.936% * 0.0193% (0.10 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HB3 PRO 116 21.53 +/- 5.61 0.951% * 0.0360% (0.19 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HB2 LYS+ 117 22.80 +/- 6.46 1.342% * 0.0201% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 LYS+ 117 22.35 +/- 4.62 0.212% * 0.0849% (0.45 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 LYS+ 117 22.37 +/- 4.68 0.211% * 0.0816% (0.43 1.0 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 63 18.08 +/- 3.86 0.652% * 0.0208% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 5.14 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 = 0.0935, support = 2.8, residual support = 25.5: HB2 SER 88 - HB VAL 87 4.33 +/- 0.50 70.327% * 23.4216% (0.06 2.47 35.28) = 64.345% kept HA ASN 89 - HB VAL 87 7.94 +/- 0.63 11.957% * 76.1700% (0.15 3.40 7.73) = 35.578% kept HA2 GLY 71 - HB VAL 87 15.27 +/- 5.07 14.939% * 0.1029% (0.03 0.02 0.02) = 0.060% HA LYS+ 44 - HB VAL 87 18.16 +/- 4.28 1.796% * 0.1770% (0.06 0.02 0.02) = 0.012% HA MET 126 - HB VAL 87 22.44 +/- 6.30 0.981% * 0.1285% (0.04 0.02 0.02) = 0.005% 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 = 0.31, support = 1.92, residual support = 19.5: O T HA LYS+ 63 - HB3 LYS+ 63 2.94 +/- 0.14 53.106% * 79.6243% (0.31 10.0 10.00 1.93 19.57) = 99.380% kept HA ASN 89 - HB3 PRO 116 9.81 +/- 2.39 2.224% * 6.9837% (0.95 1.0 1.00 0.57 0.47) = 0.365% kept HA ASN 89 - HB2 LYS+ 117 13.06 +/- 2.00 0.714% * 3.7226% (0.48 1.0 1.00 0.61 0.02) = 0.062% HA ASN 89 - HB3 LYS+ 117 13.46 +/- 2.19 0.697% * 3.7049% (0.46 1.0 1.00 0.62 0.02) = 0.061% HA ALA 70 - HB3 PRO 116 15.00 +/- 5.06 5.755% * 0.2372% (0.92 1.0 1.00 0.02 0.02) = 0.032% HA ALA 70 - HB2 LYS+ 117 16.98 +/- 6.02 8.056% * 0.1187% (0.46 1.0 1.00 0.02 0.02) = 0.022% HA ALA 70 - HB3 LYS+ 117 17.13 +/- 6.11 8.130% * 0.1158% (0.45 1.0 1.00 0.02 0.02) = 0.022% T HA LYS+ 63 - HB3 PRO 116 22.17 +/- 4.41 0.231% * 1.3918% (0.54 1.0 10.00 0.02 0.02) = 0.008% HA VAL 105 - HB3 PRO 116 11.85 +/- 3.59 1.557% * 0.1689% (0.65 1.0 1.00 0.02 0.02) = 0.006% HA THR 46 - HB3 LYS+ 63 11.53 +/- 3.14 3.868% * 0.0578% (0.22 1.0 1.00 0.02 0.02) = 0.005% T HA ARG+ 53 - HB3 LYS+ 63 16.68 +/- 4.12 0.962% * 0.2170% (0.08 1.0 10.00 0.02 0.02) = 0.005% HA LYS+ 44 - HB3 LYS+ 63 10.57 +/- 2.11 1.757% * 0.1001% (0.39 1.0 1.00 0.02 0.02) = 0.004% T HA LYS+ 63 - HB3 LYS+ 117 23.36 +/- 5.22 0.175% * 0.6794% (0.26 1.0 10.00 0.02 0.02) = 0.003% T HA LYS+ 63 - HB2 LYS+ 117 23.37 +/- 5.05 0.162% * 0.6966% (0.27 1.0 10.00 0.02 0.02) = 0.003% T HA ARG+ 53 - HB3 LYS+ 117 23.99 +/- 6.34 0.582% * 0.1851% (0.07 1.0 10.00 0.02 0.02) = 0.003% T HA ARG+ 53 - HB3 PRO 116 22.92 +/- 5.38 0.276% * 0.3793% (0.15 1.0 10.00 0.02 0.02) = 0.002% T HA ARG+ 53 - HB2 LYS+ 117 23.84 +/- 6.43 0.410% * 0.1898% (0.07 1.0 10.00 0.02 0.02) = 0.002% HA ASN 89 - HB3 LYS+ 63 19.65 +/- 3.76 0.511% * 0.1402% (0.54 1.0 1.00 0.02 0.02) = 0.002% HB THR 106 - HB3 PRO 116 13.62 +/- 4.34 1.200% * 0.0547% (0.21 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 44 - HB3 PRO 116 17.63 +/- 3.54 0.324% * 0.1749% (0.68 1.0 1.00 0.02 0.02) = 0.001% HA VAL 105 - HB2 LYS+ 117 15.18 +/- 3.24 0.612% * 0.0845% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA VAL 105 - HB3 LYS+ 117 15.46 +/- 3.18 0.610% * 0.0824% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 49 - HB3 LYS+ 63 11.52 +/- 2.32 1.794% * 0.0246% (0.10 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - HB3 LYS+ 63 18.03 +/- 1.96 0.275% * 0.1357% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - HB2 LYS+ 117 18.85 +/- 5.30 0.349% * 0.0876% (0.34 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - HB3 LYS+ 117 18.95 +/- 5.44 0.348% * 0.0854% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - HB3 PRO 116 19.14 +/- 3.69 0.294% * 0.1011% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - HB3 PRO 116 17.77 +/- 4.29 0.743% * 0.0344% (0.13 1.0 1.00 0.02 0.02) = 0.001% HA VAL 105 - HB3 LYS+ 63 21.21 +/- 3.75 0.213% * 0.0966% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 117 20.51 +/- 4.65 0.335% * 0.0506% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 117 20.64 +/- 4.73 0.340% * 0.0493% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 49 - HB3 PRO 116 19.44 +/- 3.10 0.296% * 0.0431% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 LYS+ 117 16.81 +/- 4.13 0.463% * 0.0274% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB2 LYS+ 117 18.80 +/- 5.17 0.716% * 0.0172% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB3 LYS+ 117 17.02 +/- 4.10 0.456% * 0.0267% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB3 LYS+ 117 18.75 +/- 5.27 0.643% * 0.0168% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB3 LYS+ 63 23.90 +/- 5.57 0.242% * 0.0197% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 49 - HB3 LYS+ 117 20.67 +/- 4.02 0.220% * 0.0210% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 49 - HB2 LYS+ 117 20.61 +/- 4.02 0.214% * 0.0215% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB3 LYS+ 63 23.37 +/- 3.75 0.139% * 0.0313% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.09 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 = 0.109, support = 6.76, residual support = 61.6: HA ASN 89 - HB2 PRO 104 3.58 +/- 0.35 87.095% * 95.5320% (0.11 6.77 61.70) = 99.863% kept HD2 PRO 112 - HB3 MET 118 14.06 +/- 3.65 3.544% * 1.3971% (0.54 0.02 0.02) = 0.059% HA ASN 89 - HB3 MET 118 12.29 +/- 2.67 3.286% * 0.9180% (0.35 0.02 0.02) = 0.036% HA ILE 48 - HB3 MET 118 18.74 +/- 3.50 1.005% * 1.3183% (0.51 0.02 0.02) = 0.016% HD2 PRO 112 - HB2 PRO 104 12.32 +/- 1.77 3.031% * 0.4294% (0.17 0.02 0.02) = 0.016% HA ILE 48 - HB2 PRO 104 15.90 +/- 2.86 2.039% * 0.4052% (0.16 0.02 0.02) = 0.010% 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 = 0.449, support = 0.02, residual support = 0.02: HB2 ASP- 115 - HB VAL 87 9.10 +/- 4.45 29.111% * 18.5799% (0.38 0.02 0.02) = 37.667% kept HA1 GLY 58 - HB VAL 87 18.05 +/- 5.52 13.267% * 28.1627% (0.58 0.02 0.02) = 26.020% kept HB2 ASP- 36 - HB VAL 87 21.97 +/- 7.48 10.750% * 30.3621% (0.62 0.02 0.02) = 22.731% kept HB2 ASP- 115 - HB2 LYS+ 110 12.00 +/- 4.35 17.408% * 3.9495% (0.08 0.02 0.02) = 4.788% kept HB3 LYS+ 81 - HB VAL 87 17.22 +/- 2.08 8.711% * 5.3648% (0.11 0.02 0.02) = 3.255% kept HA1 GLY 58 - HB2 LYS+ 110 21.53 +/- 5.88 6.596% * 5.9865% (0.12 0.02 0.02) = 2.750% kept HB2 ASP- 36 - HB2 LYS+ 110 24.44 +/- 6.64 4.499% * 6.4540% (0.13 0.02 0.02) = 2.022% kept HB3 LYS+ 81 - HB2 LYS+ 110 17.19 +/- 4.03 9.658% * 1.1404% (0.02 0.02 0.02) = 0.767% kept Distance limit 5.37 A violated in 11 structures by 2.00 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2035 (2.51, 2.01, 32.43 ppm): 15 chemical-shift based assignments, quality = 0.261, support = 1.1, residual support = 2.42: HA1 GLY 58 - HB VAL 62 11.37 +/- 2.42 14.190% * 72.9182% (0.23 1.24 2.73) = 88.384% kept HB2 ASP- 115 - HB2 PRO 112 8.40 +/- 2.09 24.257% * 1.0076% (0.20 0.02 0.02) = 2.088% kept HB2 ASP- 115 - HB3 PRO 112 9.24 +/- 2.07 18.062% * 1.0487% (0.21 0.02 0.02) = 1.618% kept HA1 GLY 58 - HB3 PRO 112 21.06 +/- 5.40 3.790% * 4.2625% (0.85 0.02 0.02) = 1.380% kept HA1 GLY 58 - HB2 PRO 112 21.01 +/- 5.29 3.926% * 4.0954% (0.81 0.02 0.02) = 1.374% kept HB2 ASP- 36 - HB2 PRO 112 23.88 +/- 7.73 4.145% * 3.1088% (0.62 0.02 0.02) = 1.101% kept HB2 ASP- 36 - HB3 PRO 112 24.25 +/- 7.50 3.533% * 3.2357% (0.64 0.02 0.02) = 0.976% kept HB3 LYS+ 81 - HB3 PRO 112 18.66 +/- 4.05 4.221% * 2.4783% (0.49 0.02 0.02) = 0.894% kept HB3 LYS+ 81 - HB2 PRO 112 18.72 +/- 3.63 3.771% * 2.3811% (0.47 0.02 0.02) = 0.767% kept HG3 PRO 35 - HB3 PRO 112 22.97 +/- 5.89 2.521% * 1.6068% (0.32 0.02 0.02) = 0.346% kept HG3 PRO 35 - HB2 PRO 112 22.80 +/- 5.91 2.578% * 1.5438% (0.31 0.02 0.02) = 0.340% kept HB2 ASP- 36 - HB VAL 62 18.47 +/- 3.85 4.336% * 0.8943% (0.18 0.02 0.02) = 0.331% kept HG3 PRO 35 - HB VAL 62 18.74 +/- 4.92 5.866% * 0.4441% (0.09 0.02 0.02) = 0.223% kept HB3 LYS+ 81 - HB VAL 62 25.45 +/- 4.96 1.804% * 0.6850% (0.14 0.02 0.02) = 0.106% kept HB2 ASP- 115 - HB VAL 62 20.40 +/- 4.25 3.001% * 0.2899% (0.06 0.02 0.02) = 0.074% Distance limit 5.03 A violated in 15 structures by 2.28 A, eliminated. Peak unassigned. 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 = 0.0873, support = 0.821, residual support = 0.895: T HA1 GLY 58 - HB2 PRO 104 16.17 +/- 3.71 7.426% * 94.4639% (0.08 10.00 0.91 1.01) = 85.941% kept HB2 PRO 86 - HB2 PRO 104 8.25 +/- 1.97 24.315% * 3.7269% (0.09 1.00 0.34 0.24) = 11.102% kept HB2 PRO 86 - HB3 MET 118 9.64 +/- 4.87 23.333% * 0.5745% (0.23 1.00 0.02 0.02) = 1.642% kept HA1 GLY 58 - HB3 MET 118 20.03 +/- 6.00 8.912% * 0.5515% (0.22 1.00 0.02 0.02) = 0.602% kept HB VAL 80 - HB3 MET 118 14.62 +/- 5.28 9.186% * 0.2628% (0.11 1.00 0.02 0.02) = 0.296% kept HB VAL 80 - HB2 PRO 104 11.28 +/- 4.07 19.080% * 0.0989% (0.04 1.00 0.02 0.02) = 0.231% kept HG3 GLU- 64 - HB3 MET 118 22.88 +/- 6.50 5.721% * 0.2336% (0.09 1.00 0.02 0.02) = 0.164% kept HG3 GLU- 64 - HB2 PRO 104 19.86 +/- 3.47 2.027% * 0.0879% (0.04 1.00 0.02 0.02) = 0.022% Distance limit 3.92 A violated in 11 structures by 2.06 A, kept. Not enough quality. 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): 18 chemical-shift based assignments, quality = 0.6, support = 2.17, residual support = 10.2: HG3 PRO 116 - HB2 PRO 86 5.34 +/- 5.86 31.120% * 40.4721% (0.71 2.14 10.71) = 60.062% kept HG3 PRO 116 - HB3 PRO 86 5.58 +/- 5.90 26.714% * 27.8055% (0.43 2.41 10.71) = 35.421% kept HG3 PRO 104 - HB2 PRO 86 8.63 +/- 1.78 1.526% * 23.6128% (0.92 0.96 0.24) = 1.719% kept HB3 LYS+ 55 - HB3 PRO 86 19.12 +/- 8.95 15.855% * 1.9075% (0.22 0.32 0.02) = 1.442% kept HB3 LYS+ 55 - HB2 PRO 86 19.02 +/- 8.48 8.163% * 2.8973% (0.36 0.30 0.02) = 1.128% kept HB3 GLU- 109 - HB3 PRO 86 12.42 +/- 4.01 10.112% * 0.2751% (0.51 0.02 0.02) = 0.133% kept HB3 GLU- 109 - HB2 PRO 86 12.43 +/- 3.84 2.111% * 0.4514% (0.84 0.02 0.02) = 0.045% HG3 PRO 104 - HB3 PRO 86 8.77 +/- 1.83 1.476% * 0.3001% (0.56 0.02 0.24) = 0.021% HB VAL 122 - HB2 PRO 86 15.68 +/- 3.37 0.246% * 0.4346% (0.81 0.02 0.02) = 0.005% HB2 LYS+ 108 - HB2 PRO 86 14.04 +/- 3.01 0.350% * 0.2533% (0.47 0.02 0.02) = 0.004% HG3 PRO 31 - HB2 PRO 86 14.72 +/- 3.00 0.402% * 0.2139% (0.40 0.02 0.02) = 0.004% HB VAL 122 - HB3 PRO 86 15.69 +/- 3.65 0.284% * 0.2649% (0.49 0.02 0.02) = 0.004% HB2 LYS+ 108 - HB3 PRO 86 13.91 +/- 3.49 0.395% * 0.1544% (0.29 0.02 0.02) = 0.003% HB VAL 13 - HB2 PRO 86 19.55 +/- 4.70 0.130% * 0.3977% (0.74 0.02 0.02) = 0.002% HG3 PRO 31 - HB3 PRO 86 15.00 +/- 2.71 0.338% * 0.1304% (0.24 0.02 0.02) = 0.002% HB2 GLU- 75 - HB2 PRO 86 14.83 +/- 2.54 0.293% * 0.1159% (0.22 0.02 0.02) = 0.002% HB VAL 13 - HB3 PRO 86 19.88 +/- 4.71 0.123% * 0.2424% (0.45 0.02 0.02) = 0.001% HB2 GLU- 75 - HB3 PRO 86 14.75 +/- 2.82 0.360% * 0.0706% (0.13 0.02 0.02) = 0.001% Distance limit 3.65 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): 26 chemical-shift based assignments, quality = 0.66, support = 2.0, residual support = 5.77: O HB3 PRO 116 - HB2 PRO 116 1.75 +/- 0.00 78.077% * 84.8627% (0.66 10.0 2.00 5.75) = 99.318% kept HB2 LYS+ 117 - HB2 PRO 116 5.49 +/- 0.67 3.470% * 6.8823% (0.66 1.0 1.62 9.71) = 0.358% kept HB3 LYS+ 117 - HB2 PRO 116 5.98 +/- 1.05 3.204% * 6.5248% (0.63 1.0 1.62 9.71) = 0.313% kept HD3 LYS+ 72 - HB2 PRO 116 13.69 +/- 4.87 8.245% * 0.0224% (0.17 1.0 0.02 0.02) = 0.003% HB3 ARG+ 53 - HB3 LYS+ 55 6.72 +/- 0.88 1.696% * 0.0601% (0.47 1.0 0.02 1.68) = 0.002% HB3 LYS+ 63 - HB3 LYS+ 55 13.21 +/- 4.20 0.528% * 0.1061% (0.83 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HB2 PRO 116 9.71 +/- 1.62 0.658% * 0.0849% (0.66 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HB2 PRO 116 13.68 +/- 3.70 0.520% * 0.0866% (0.67 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HB2 PRO 116 13.53 +/- 5.60 0.612% * 0.0508% (0.40 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 LYS+ 55 21.43 +/- 5.82 0.245% * 0.1004% (0.78 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HB3 LYS+ 55 18.00 +/- 5.39 0.398% * 0.0601% (0.47 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB3 LYS+ 55 15.02 +/- 3.82 0.253% * 0.0850% (0.66 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HB3 LYS+ 55 14.77 +/- 2.97 0.210% * 0.1024% (0.80 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 LYS+ 55 22.96 +/- 6.05 0.173% * 0.0952% (0.74 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 LYS+ 55 22.81 +/- 6.23 0.161% * 0.1004% (0.78 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HB3 LYS+ 55 21.14 +/- 6.82 0.143% * 0.1024% (0.80 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HB3 LYS+ 55 23.36 +/- 7.67 0.122% * 0.1004% (0.78 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB2 PRO 116 16.13 +/- 3.13 0.145% * 0.0828% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 LYS+ 55 24.64 +/- 7.76 0.120% * 0.0980% (0.76 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HB2 PRO 116 14.18 +/- 3.13 0.334% * 0.0306% (0.24 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HB2 PRO 116 22.38 +/- 5.74 0.115% * 0.0866% (0.67 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 PRO 116 18.25 +/- 3.78 0.100% * 0.0718% (0.56 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB2 PRO 116 22.15 +/- 3.97 0.074% * 0.0897% (0.70 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HB3 LYS+ 55 23.82 +/- 7.77 0.159% * 0.0362% (0.28 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 PRO 116 21.36 +/- 5.32 0.113% * 0.0508% (0.40 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HB3 LYS+ 55 19.64 +/- 4.71 0.125% * 0.0265% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2055 (1.56, 1.96, 32.49 ppm): 20 chemical-shift based assignments, quality = 0.483, support = 0.428, residual support = 0.25: HD3 LYS+ 60 - HB3 LYS+ 55 9.60 +/- 4.68 15.384% * 14.5245% (0.50 0.37 0.38) = 28.825% kept HB3 LEU 90 - HB3 LYS+ 55 19.21 +/- 7.69 8.132% * 20.3532% (0.59 0.44 0.02) = 21.352% kept HB3 LEU 90 - HB2 PRO 116 10.73 +/- 3.73 6.578% * 19.6461% (0.48 0.52 0.02) = 16.671% kept HG3 LYS+ 60 - HB3 LYS+ 55 10.53 +/- 4.07 6.603% * 19.2105% (0.41 0.60 0.38) = 16.364% kept QG2 THR 24 - HB2 PRO 116 13.97 +/- 4.95 5.692% * 12.7863% (0.42 0.39 0.59) = 9.389% kept HB ILE 19 - HB2 PRO 116 13.04 +/- 4.39 5.246% * 4.9672% (0.35 0.18 0.02) = 3.362% kept HG13 ILE 29 - HB3 LYS+ 55 11.07 +/- 2.55 7.502% * 0.8872% (0.56 0.02 0.02) = 0.859% kept HB ILE 19 - HB3 LYS+ 55 16.68 +/- 3.90 5.354% * 0.6810% (0.43 0.02 2.25) = 0.470% kept HG LEU 17 - HB3 LYS+ 55 18.20 +/- 5.52 4.274% * 0.7167% (0.45 0.02 0.02) = 0.395% kept QG2 THR 24 - HB3 LYS+ 55 12.57 +/- 2.19 3.489% * 0.8135% (0.52 0.02 0.02) = 0.366% kept HB3 LEU 9 - HB3 LYS+ 55 19.94 +/- 5.23 2.670% * 0.9296% (0.59 0.02 0.02) = 0.320% kept HG13 ILE 29 - HB2 PRO 116 16.01 +/- 4.34 3.378% * 0.7195% (0.46 0.02 0.02) = 0.314% kept HB3 LEU 23 - HB3 LYS+ 55 11.98 +/- 2.56 4.870% * 0.4934% (0.31 0.02 0.02) = 0.310% kept HB3 LEU 23 - HB2 PRO 116 14.36 +/- 5.21 5.913% * 0.4002% (0.25 0.02 1.28) = 0.305% kept HG LEU 17 - HB2 PRO 116 14.03 +/- 5.67 3.783% * 0.5813% (0.37 0.02 0.02) = 0.284% kept QG2 VAL 80 - HB2 PRO 116 11.56 +/- 3.46 7.221% * 0.1693% (0.11 0.02 0.02) = 0.158% kept HB3 LEU 9 - HB2 PRO 116 21.61 +/- 5.91 1.098% * 0.7539% (0.48 0.02 0.02) = 0.107% kept HD3 LYS+ 60 - HB2 PRO 116 20.84 +/- 4.23 0.762% * 0.6353% (0.40 0.02 0.02) = 0.062% HG3 LYS+ 60 - HB2 PRO 116 21.15 +/- 4.37 0.762% * 0.5225% (0.33 0.02 0.02) = 0.051% QG2 VAL 80 - HB3 LYS+ 55 19.38 +/- 4.25 1.288% * 0.2088% (0.13 0.02 0.02) = 0.035% Distance limit 5.50 A violated in 3 structures by 0.46 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. 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 = 20.2: O HG3 LYS+ 55 - HB3 LYS+ 55 2.67 +/- 0.27 44.492% * 93.2394% (0.73 10.0 1.75 20.35) = 99.172% kept HB3 LYS+ 60 - HB3 LYS+ 55 9.76 +/- 3.97 5.828% * 5.1957% (0.82 1.0 0.87 0.38) = 0.724% kept HG LEU 74 - HB2 PRO 116 11.08 +/- 4.09 4.914% * 0.6362% (0.18 1.0 0.48 0.02) = 0.075% HG3 LYS+ 55 - HB2 PRO 116 21.16 +/- 6.20 4.965% * 0.0708% (0.49 1.0 0.02 0.02) = 0.008% HG LEU 90 - HB2 PRO 116 11.53 +/- 3.89 2.678% * 0.0787% (0.54 1.0 0.02 0.02) = 0.005% HG LEU 74 - HB3 LYS+ 55 15.49 +/- 4.32 3.199% * 0.0402% (0.28 1.0 0.02 0.02) = 0.003% HG LEU 90 - HB3 LYS+ 55 19.61 +/- 7.54 1.077% * 0.1188% (0.82 1.0 0.02 0.02) = 0.003% HD3 LYS+ 113 - HB2 PRO 116 9.78 +/- 2.33 1.639% * 0.0684% (0.47 1.0 0.02 0.02) = 0.003% QB ALA 37 - HB2 PRO 116 18.22 +/- 6.05 2.695% * 0.0156% (0.11 1.0 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB3 LYS+ 55 24.29 +/- 7.58 0.535% * 0.0674% (0.46 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB3 LYS+ 55 14.75 +/- 3.52 0.475% * 0.0674% (0.46 1.0 0.02 0.02) = 0.001% QG2 THR 38 - HB2 PRO 116 14.42 +/- 4.65 1.619% * 0.0156% (0.11 1.0 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB3 PRO 35 23.12 +/- 7.28 5.514% * 0.0036% (0.02 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 55 24.19 +/- 7.72 0.191% * 0.1033% (0.71 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 PRO 116 15.74 +/- 3.73 0.357% * 0.0447% (0.31 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB3 PRO 35 5.64 +/- 1.68 11.396% * 0.0013% (0.01 1.0 0.02 2.05) = 0.000% QG2 THR 38 - HB3 LYS+ 55 15.85 +/- 3.28 0.553% * 0.0236% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB2 PRO 116 20.30 +/- 4.10 0.157% * 0.0787% (0.54 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB3 LYS+ 55 14.46 +/- 3.33 0.630% * 0.0184% (0.13 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB2 PRO 116 15.05 +/- 4.59 0.948% * 0.0122% (0.08 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 PRO 116 19.04 +/- 4.32 0.246% * 0.0447% (0.31 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB3 PRO 35 7.10 +/- 1.42 3.497% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB3 LYS+ 55 19.89 +/- 2.99 0.164% * 0.0236% (0.16 1.0 0.02 0.02) = 0.000% HG LEU 90 - HB3 PRO 35 18.17 +/- 4.89 0.491% * 0.0063% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 PRO 35 17.23 +/- 3.98 0.314% * 0.0036% (0.02 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 PRO 35 23.73 +/- 7.33 0.169% * 0.0055% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 PRO 35 21.41 +/- 4.23 0.144% * 0.0063% (0.04 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB3 PRO 35 11.31 +/- 1.88 0.862% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 PRO 35 23.26 +/- 3.58 0.115% * 0.0057% (0.04 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 PRO 35 19.31 +/- 2.27 0.135% * 0.0021% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.48 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 = 0.445, support = 0.882, residual support = 0.187: QB ALA 91 - HB2 PRO 116 9.76 +/- 2.58 10.401% * 17.8215% (0.55 0.73 0.15) = 28.359% kept HB3 LYS+ 20 - HB2 PRO 116 11.85 +/- 4.81 5.895% * 29.6008% (0.53 1.23 0.24) = 26.697% kept HG3 LYS+ 20 - HB2 PRO 116 12.02 +/- 4.98 5.643% * 14.4068% (0.28 1.14 0.24) = 12.438% kept HB2 LYS+ 20 - HB2 PRO 116 11.87 +/- 4.61 5.814% * 13.8805% (0.37 0.83 0.24) = 12.346% kept HG LEU 74 - HB2 PRO 116 11.08 +/- 4.09 8.248% * 6.4662% (0.30 0.48 0.02) = 8.159% kept HD3 LYS+ 20 - HB2 PRO 116 12.45 +/- 4.66 5.966% * 5.3322% (0.10 1.17 0.24) = 4.867% kept HG13 ILE 19 - HB2 PRO 116 13.02 +/- 3.85 4.809% * 3.5696% (0.44 0.18 0.02) = 2.626% kept QB ALA 91 - HB3 LYS+ 55 16.60 +/- 5.32 2.901% * 3.0006% (0.77 0.09 0.02) = 1.332% kept QG2 THR 39 - HB2 PRO 116 14.94 +/- 5.79 9.642% * 0.3771% (0.42 0.02 0.02) = 0.556% kept HG3 ARG+ 22 - HB2 PRO 116 14.74 +/- 6.25 6.394% * 0.4159% (0.46 0.02 0.02) = 0.407% kept HG3 ARG+ 22 - HB3 LYS+ 55 14.62 +/- 3.75 4.365% * 0.5863% (0.65 0.02 0.02) = 0.392% kept HB3 LYS+ 20 - HB3 LYS+ 55 14.37 +/- 3.53 3.380% * 0.6759% (0.75 0.02 0.02) = 0.349% kept HG13 ILE 19 - HB3 LYS+ 55 16.25 +/- 3.79 3.341% * 0.5596% (0.62 0.02 2.25) = 0.286% kept HG LEU 74 - HB3 LYS+ 55 15.49 +/- 4.32 4.396% * 0.3823% (0.43 0.02 0.02) = 0.257% kept HB2 LYS+ 20 - HB3 LYS+ 55 14.48 +/- 3.46 2.927% * 0.4737% (0.53 0.02 0.02) = 0.212% kept HG3 LYS+ 20 - HB3 LYS+ 55 14.95 +/- 3.82 3.767% * 0.3564% (0.40 0.02 0.02) = 0.205% kept QG2 THR 39 - HB3 LYS+ 55 16.77 +/- 3.62 2.054% * 0.5317% (0.59 0.02 0.02) = 0.167% kept HG2 LYS+ 78 - HB3 LYS+ 55 24.40 +/- 5.40 0.887% * 0.6567% (0.73 0.02 0.02) = 0.089% HG2 LYS+ 78 - HB2 PRO 116 18.75 +/- 3.49 1.191% * 0.4658% (0.52 0.02 0.02) = 0.085% HB2 LEU 17 - HB2 PRO 116 14.78 +/- 5.15 3.466% * 0.1295% (0.14 0.02 0.02) = 0.069% HD3 LYS+ 20 - HB3 LYS+ 55 14.44 +/- 3.45 3.047% * 0.1282% (0.14 0.02 0.02) = 0.060% HB2 LEU 17 - HB3 LYS+ 55 17.95 +/- 5.10 1.467% * 0.1826% (0.20 0.02 0.02) = 0.041% Distance limit 5.50 A violated in 4 structures by 0.69 A, kept. Peak 2059 (1.15, 1.90, 32.60 ppm): 24 chemical-shift based assignments, quality = 0.42, support = 0.341, residual support = 0.0199: HB2 LEU 74 - HB3 MET 118 12.75 +/- 5.11 7.937% * 18.4420% (0.35 0.43 0.02) = 22.820% kept HG LEU 74 - HB2 PRO 116 11.08 +/- 4.09 9.178% * 13.6486% (0.24 0.48 0.02) = 19.531% kept HG3 LYS+ 32 - HB3 MET 118 17.83 +/- 5.46 6.815% * 15.3358% (0.39 0.33 0.02) = 16.295% kept HG LEU 74 - HB3 MET 118 12.93 +/- 4.78 3.836% * 26.6747% (0.93 0.24 0.02) = 15.951% kept HG3 PRO 59 - HB3 MET 118 22.18 +/- 6.83 6.420% * 7.9244% (0.78 0.08 0.02) = 7.932% kept QB ALA 33 - HB3 PRO 35 6.21 +/- 1.57 21.450% * 2.1070% (0.05 0.32 0.02) = 7.046% kept HB2 LEU 74 - HB2 PRO 116 10.87 +/- 4.18 9.428% * 4.1599% (0.09 0.38 0.02) = 6.115% kept QG2 THR 106 - HB3 MET 118 13.35 +/- 4.49 7.231% * 1.1094% (0.46 0.02 0.02) = 1.251% kept HG3 LYS+ 32 - HB3 PRO 35 11.77 +/- 1.28 2.529% * 2.6355% (0.05 0.40 0.02) = 1.039% kept QB ALA 33 - HB3 MET 118 16.27 +/- 4.93 1.524% * 3.8063% (0.39 0.08 0.02) = 0.905% kept QG2 THR 106 - HB2 PRO 116 11.44 +/- 3.85 5.595% * 0.2806% (0.12 0.02 0.02) = 0.245% kept HD3 LYS+ 111 - HB3 MET 118 16.76 +/- 4.39 2.066% * 0.7035% (0.29 0.02 0.02) = 0.227% kept HB3 LYS+ 66 - HB3 MET 118 19.08 +/- 5.69 1.679% * 0.7774% (0.32 0.02 0.02) = 0.203% kept QG2 THR 106 - HB3 PRO 35 17.81 +/- 5.07 3.289% * 0.1552% (0.06 0.02 0.02) = 0.080% QB ALA 33 - HB2 PRO 116 14.46 +/- 4.10 2.059% * 0.2370% (0.10 0.02 0.02) = 0.076% HG3 PRO 59 - HB2 PRO 116 20.74 +/- 5.16 0.921% * 0.4814% (0.20 0.02 0.02) = 0.069% HG3 LYS+ 32 - HB2 PRO 116 15.97 +/- 4.58 1.553% * 0.2370% (0.10 0.02 0.02) = 0.057% HB3 LYS+ 66 - HB3 PRO 35 17.08 +/- 4.84 2.056% * 0.1088% (0.04 0.02 0.02) = 0.035% HD3 LYS+ 111 - HB2 PRO 116 14.76 +/- 1.92 1.189% * 0.1779% (0.07 0.02 0.02) = 0.033% HB3 LYS+ 66 - HB2 PRO 116 17.91 +/- 4.22 0.893% * 0.1966% (0.08 0.02 0.02) = 0.027% HG LEU 74 - HB3 PRO 35 19.31 +/- 2.27 0.510% * 0.3166% (0.13 0.02 0.02) = 0.025% HD3 LYS+ 111 - HB3 PRO 35 24.76 +/- 6.57 0.977% * 0.0984% (0.04 0.02 0.02) = 0.015% HG3 PRO 59 - HB3 PRO 35 22.94 +/- 3.39 0.345% * 0.2664% (0.11 0.02 0.02) = 0.014% HB2 LEU 74 - HB3 PRO 35 19.60 +/- 2.70 0.520% * 0.1197% (0.05 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 2060 (0.92, 2.13, 32.57 ppm): 15 chemical-shift based assignments, quality = 0.072, support = 4.26, residual support = 28.6: O QG2 VAL 87 - HB VAL 87 2.14 +/- 0.01 79.572% * 95.8106% (0.07 10.0 4.26 28.68) = 99.844% kept QG2 VAL 105 - HB VAL 87 8.15 +/- 2.54 3.545% * 2.7036% (0.05 1.0 0.82 0.02) = 0.126% kept QG2 VAL 99 - HB VAL 87 15.23 +/- 3.86 3.762% * 0.2118% (0.16 1.0 0.02 0.02) = 0.010% QG1 VAL 105 - HB VAL 87 9.14 +/- 2.63 3.271% * 0.1552% (0.12 1.0 0.02 0.02) = 0.007% QD1 LEU 17 - HB VAL 87 10.72 +/- 5.12 1.651% * 0.1633% (0.12 1.0 0.02 0.02) = 0.004% QG1 VAL 47 - HB VAL 87 14.30 +/- 4.20 3.003% * 0.0729% (0.05 1.0 0.02 0.02) = 0.003% QG2 VAL 73 - HB VAL 87 11.95 +/- 1.80 0.795% * 0.2095% (0.16 1.0 0.02 0.02) = 0.002% HG13 ILE 68 - HB VAL 87 14.54 +/- 4.06 0.965% * 0.1040% (0.08 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB VAL 87 12.55 +/- 2.29 0.674% * 0.1336% (0.10 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB VAL 87 14.66 +/- 3.88 1.206% * 0.0660% (0.05 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB VAL 87 14.73 +/- 3.31 0.421% * 0.0879% (0.07 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 87 13.66 +/- 3.40 0.514% * 0.0660% (0.05 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 87 16.73 +/- 3.85 0.240% * 0.0879% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 87 16.53 +/- 3.24 0.235% * 0.0802% (0.06 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB VAL 87 22.67 +/- 4.81 0.146% * 0.0476% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.61 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 = 4.28, residual support = 44.5: O HN VAL 62 - HB VAL 62 3.13 +/- 0.36 74.454% * 99.2512% (0.12 10.0 4.29 44.52) = 99.977% kept HN THR 95 - HB3 PRO 112 15.57 +/- 5.37 9.877% * 0.0509% (0.06 1.0 0.02 0.02) = 0.007% HN PHE 34 - HB VAL 62 14.61 +/- 4.26 2.669% * 0.1282% (0.15 1.0 0.02 0.02) = 0.005% HN THR 95 - HB2 PRO 112 15.48 +/- 5.09 5.540% * 0.0613% (0.07 1.0 0.02 0.02) = 0.005% HN SER 69 - HB VAL 62 11.11 +/- 2.57 2.899% * 0.0931% (0.11 1.0 0.02 0.02) = 0.004% HN THR 95 - HB VAL 62 17.34 +/- 3.75 0.676% * 0.1229% (0.15 1.0 0.02 0.02) = 0.001% HN SER 69 - HB2 PRO 112 17.78 +/- 4.37 0.944% * 0.0464% (0.06 1.0 0.02 0.02) = 0.001% HN PHE 34 - HB3 PRO 112 19.71 +/- 5.18 0.796% * 0.0531% (0.06 1.0 0.02 0.02) = 0.001% HN PHE 34 - HB2 PRO 112 19.53 +/- 5.20 0.657% * 0.0639% (0.08 1.0 0.02 0.02) = 0.001% HN SER 69 - HB3 PRO 112 18.00 +/- 4.43 0.975% * 0.0386% (0.05 1.0 0.02 0.02) = 0.001% HN VAL 62 - HB2 PRO 112 22.92 +/- 4.11 0.262% * 0.0495% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 62 - HB3 PRO 112 23.11 +/- 4.23 0.251% * 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 = 0.119, support = 0.02, residual support = 0.02: HN LYS+ 20 - HB2 PRO 86 13.34 +/- 3.69 29.629% * 34.9976% (0.15 0.02 0.02) = 41.198% kept HN VAL 73 - HB2 PRO 86 12.76 +/- 3.39 30.147% * 17.3793% (0.08 0.02 0.02) = 20.816% kept HN VAL 80 - HB2 PRO 86 14.42 +/- 1.37 21.298% * 23.0975% (0.10 0.02 0.02) = 19.545% kept HN THR 39 - HB2 PRO 86 20.10 +/- 6.24 18.926% * 24.5257% (0.11 0.02 0.02) = 18.441% kept Distance limit 5.50 A violated in 18 structures by 4.32 A, eliminated. Peak unassigned. Peak 2064 (4.47, 1.97, 32.15 ppm): 12 chemical-shift based assignments, quality = 0.0566, support = 1.19, residual support = 8.54: HA PRO 86 - HB2 PRO 116 6.31 +/- 5.25 36.464% * 47.3138% (0.06 1.20 10.71) = 78.915% kept HA ASN 89 - HB2 PRO 116 9.00 +/- 2.30 10.496% * 37.7667% (0.04 1.34 0.47) = 18.132% kept HA VAL 73 - HB2 PRO 116 12.32 +/- 3.07 3.398% * 9.8770% (0.04 0.38 0.02) = 1.535% kept HA ALA 103 - HB2 PRO 116 10.81 +/- 3.24 9.524% * 0.8510% (0.06 0.02 0.02) = 0.371% kept HA ILE 101 - HB2 PRO 116 12.05 +/- 4.65 11.079% * 0.7061% (0.05 0.02 0.02) = 0.358% kept HA VAL 99 - HB2 PRO 116 15.33 +/- 6.28 13.783% * 0.3953% (0.03 0.02 0.02) = 0.249% kept HA ILE 100 - HB2 PRO 116 13.66 +/- 5.53 6.896% * 0.7365% (0.06 0.02 0.02) = 0.232% kept HA LYS+ 32 - HB2 PRO 116 15.38 +/- 4.18 2.996% * 0.8341% (0.06 0.02 0.02) = 0.114% kept HA ASN 76 - HB2 PRO 116 15.50 +/- 4.64 1.881% * 0.4639% (0.04 0.02 0.02) = 0.040% HA CYS 123 - HB2 PRO 116 15.18 +/- 3.18 1.923% * 0.3008% (0.02 0.02 0.02) = 0.026% HA GLU- 50 - HB2 PRO 116 18.59 +/- 3.35 0.770% * 0.5348% (0.04 0.02 0.02) = 0.019% HA SER 77 - HB2 PRO 116 17.07 +/- 3.78 0.788% * 0.2199% (0.02 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 2065 (4.46, 2.32, 32.18 ppm): 22 chemical-shift based assignments, quality = 0.705, support = 5.67, residual support = 31.6: O HA PRO 86 - HB3 PRO 86 2.39 +/- 0.17 49.264% * 54.1406% (0.80 10.0 5.16 31.74) = 68.352% kept O HA PRO 86 - HB2 PRO 86 2.65 +/- 0.17 36.799% * 33.0025% (0.49 10.0 6.80 31.74) = 31.123% kept HA ASN 89 - HB2 PRO 86 7.48 +/- 0.82 1.796% * 6.8988% (0.35 1.0 5.86 5.19) = 0.318% kept HA ASN 89 - HB3 PRO 86 7.89 +/- 0.85 1.448% * 5.3258% (0.57 1.0 2.76 5.19) = 0.198% kept HA ILE 101 - HB3 PRO 86 12.48 +/- 3.53 1.008% * 0.0575% (0.85 1.0 0.02 0.02) = 0.001% HA ALA 103 - HB3 PRO 86 9.95 +/- 2.33 1.051% * 0.0490% (0.73 1.0 0.02 0.02) = 0.001% HA ILE 100 - HB3 PRO 86 14.88 +/- 4.12 0.692% * 0.0566% (0.84 1.0 0.02 0.02) = 0.001% HA ALA 103 - HB2 PRO 86 9.69 +/- 2.31 1.279% * 0.0299% (0.44 1.0 0.02 0.02) = 0.001% HA ILE 101 - HB2 PRO 86 12.44 +/- 3.49 0.821% * 0.0350% (0.52 1.0 0.02 0.02) = 0.001% HA VAL 73 - HB3 PRO 86 12.59 +/- 2.28 0.471% * 0.0389% (0.58 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB3 PRO 86 17.14 +/- 4.20 0.330% * 0.0541% (0.80 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB2 PRO 86 14.89 +/- 3.99 0.471% * 0.0345% (0.51 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB2 PRO 86 17.11 +/- 4.25 0.438% * 0.0330% (0.49 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB2 PRO 86 12.51 +/- 2.40 0.583% * 0.0237% (0.35 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HB3 PRO 86 12.62 +/- 3.23 1.057% * 0.0131% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 PRO 86 15.70 +/- 3.74 0.269% * 0.0509% (0.76 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB3 PRO 86 19.02 +/- 4.14 0.181% * 0.0581% (0.86 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 PRO 86 15.20 +/- 3.79 0.321% * 0.0310% (0.46 1.0 0.02 0.02) = 0.000% HB THR 24 - HB3 PRO 86 17.90 +/- 6.67 0.436% * 0.0146% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HB2 PRO 86 12.56 +/- 3.25 0.780% * 0.0080% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB2 PRO 86 18.94 +/- 3.69 0.166% * 0.0354% (0.53 1.0 0.02 0.02) = 0.000% HB THR 24 - HB2 PRO 86 18.06 +/- 6.27 0.338% * 0.0089% (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 2066 (4.39, 2.18, 32.14 ppm): 13 chemical-shift based assignments, quality = 0.599, support = 3.97, residual support = 28.3: T HA VAL 73 - HB3 PRO 104 7.23 +/- 2.34 18.326% * 73.1366% (0.66 10.00 1.97 4.91) = 53.846% kept HA ASN 89 - HB3 PRO 104 3.24 +/- 0.99 53.272% * 19.3893% (0.51 1.00 6.79 61.70) = 41.495% kept HA SER 88 - HB3 PRO 104 5.83 +/- 1.33 16.279% * 7.1018% (0.65 1.00 1.94 0.68) = 4.645% kept HA ASN 57 - HB3 PRO 104 18.08 +/- 4.78 1.750% * 0.0580% (0.52 1.00 0.02 0.02) = 0.004% HA2 GLY 26 - HB3 PRO 104 15.41 +/- 4.50 3.348% * 0.0189% (0.17 1.00 0.02 0.02) = 0.003% HA TRP 51 - HB3 PRO 104 18.64 +/- 3.56 0.592% * 0.0718% (0.64 1.00 0.02 0.02) = 0.002% HA LYS+ 60 - HB3 PRO 104 18.30 +/- 3.73 0.659% * 0.0491% (0.44 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - HB3 PRO 104 12.64 +/- 2.72 2.053% * 0.0133% (0.12 1.00 0.02 0.02) = 0.001% HA THR 24 - HB3 PRO 104 16.65 +/- 4.81 1.133% * 0.0211% (0.19 1.00 0.02 0.02) = 0.001% HA THR 38 - HB3 PRO 104 17.90 +/- 3.79 0.592% * 0.0400% (0.36 1.00 0.02 0.02) = 0.001% HA ALA 37 - HB3 PRO 104 19.59 +/- 4.08 0.395% * 0.0551% (0.49 1.00 0.02 0.02) = 0.001% HA HIS+ 14 - HB3 PRO 104 15.52 +/- 3.63 1.121% * 0.0189% (0.17 1.00 0.02 0.02) = 0.001% HB3 HIS+ 4 - HB3 PRO 104 21.27 +/- 5.55 0.480% * 0.0259% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 2067 (4.39, 1.84, 32.20 ppm): 28 chemical-shift based assignments, quality = 0.5, support = 3.76, residual support = 25.6: O T HA VAL 73 - HB VAL 73 2.63 +/- 0.24 49.351% * 29.3807% (0.43 10.0 10.00 3.08 23.15) = 70.299% kept HA ASN 89 - HB2 PRO 104 3.58 +/- 0.35 22.290% * 13.0048% (0.57 1.0 1.00 6.77 61.70) = 14.054% kept T HA VAL 73 - HB2 PRO 104 7.26 +/- 2.44 4.952% * 49.9083% (0.74 1.0 10.00 4.73 4.91) = 11.982% kept HA SER 88 - HB2 PRO 104 6.02 +/- 1.53 13.327% * 5.4567% (0.75 1.0 1.00 2.15 0.68) = 3.526% kept HA ASN 89 - HB VAL 73 8.80 +/- 1.59 1.872% * 1.4256% (0.33 1.0 1.00 1.26 0.90) = 0.129% kept T HA LYS+ 60 - HB2 PRO 104 18.50 +/- 3.70 0.218% * 0.2901% (0.43 1.0 10.00 0.02 0.02) = 0.003% T HA LYS+ 60 - HB VAL 73 19.43 +/- 4.04 0.204% * 0.1708% (0.25 1.0 10.00 0.02 0.02) = 0.002% HA SER 88 - HB VAL 73 11.23 +/- 1.52 0.748% * 0.0299% (0.44 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB2 PRO 104 18.24 +/- 5.05 0.453% * 0.0352% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA TRP 51 - HB2 PRO 104 18.86 +/- 3.34 0.214% * 0.0459% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HB2 PRO 104 16.89 +/- 4.54 0.450% * 0.0175% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 PRO 104 15.64 +/- 4.27 0.707% * 0.0101% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB2 PRO 104 15.84 +/- 3.29 0.413% * 0.0158% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB2 PRO 104 17.99 +/- 3.97 0.269% * 0.0230% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 104 19.63 +/- 4.08 0.183% * 0.0331% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 PRO 104 12.86 +/- 2.57 0.685% * 0.0069% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB VAL 73 20.34 +/- 4.69 0.171% * 0.0207% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 73 15.21 +/- 3.83 0.754% * 0.0047% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB VAL 73 19.26 +/- 3.43 0.176% * 0.0195% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB VAL 73 20.99 +/- 3.08 0.120% * 0.0270% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 4 - HB VAL 73 21.32 +/- 6.23 0.376% * 0.0084% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB VAL 73 17.00 +/- 3.80 0.311% * 0.0093% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB VAL 73 17.76 +/- 2.94 0.196% * 0.0135% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB VAL 73 18.69 +/- 3.88 0.438% * 0.0060% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 104 15.65 +/- 2.21 0.314% * 0.0079% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 4 - HB2 PRO 104 21.45 +/- 5.51 0.158% * 0.0142% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB VAL 73 15.14 +/- 3.33 0.467% * 0.0041% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HB VAL 73 19.83 +/- 3.47 0.184% * 0.0103% (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 2068 (3.86, 2.32, 32.16 ppm): 22 chemical-shift based assignments, quality = 0.431, support = 5.01, residual support = 27.1: O T HD3 PRO 86 - HB3 PRO 86 3.99 +/- 0.13 12.124% * 30.5690% (0.68 10.0 10.00 5.97 31.74) = 37.326% kept O T HD3 PRO 86 - HB2 PRO 86 3.88 +/- 0.12 12.966% * 15.5644% (0.35 10.0 10.00 6.45 31.74) = 20.325% kept O T HD2 PRO 86 - HB3 PRO 86 3.66 +/- 0.23 15.645% * 8.7874% (0.19 10.0 10.00 4.25 31.74) = 13.846% kept T HD2 PRO 116 - HB3 PRO 86 7.08 +/- 5.31 9.861% * 10.0021% (0.24 1.0 10.00 1.84 10.71) = 9.934% kept O T HD2 PRO 86 - HB2 PRO 86 4.02 +/- 0.21 12.262% * 4.4742% (0.10 10.0 10.00 5.99 31.74) = 5.525% kept T HD2 PRO 116 - HB2 PRO 86 7.02 +/- 5.22 7.412% * 5.5381% (0.12 1.0 10.00 2.12 10.71) = 4.134% kept HA VAL 87 - HB3 PRO 86 5.48 +/- 0.57 5.529% * 4.5946% (0.72 1.0 1.00 2.82 21.49) = 2.559% kept HA VAL 87 - HB2 PRO 86 4.73 +/- 0.53 7.600% * 2.8684% (0.37 1.0 1.00 3.46 21.49) = 2.195% kept HA ASN 89 - HB2 PRO 86 7.48 +/- 0.82 2.068% * 4.7497% (0.36 1.0 1.00 5.86 5.19) = 0.989% kept HB2 SER 85 - HB3 PRO 86 6.36 +/- 0.58 3.183% * 2.8606% (0.51 1.0 1.00 2.51 3.43) = 0.917% kept HA ASN 89 - HB3 PRO 86 7.89 +/- 0.85 1.697% * 4.3899% (0.71 1.0 1.00 2.76 5.19) = 0.750% kept HB3 SER 88 - HB2 PRO 86 6.96 +/- 1.23 3.084% * 1.7377% (0.39 1.0 1.00 1.98 2.28) = 0.540% kept HB2 SER 85 - HB2 PRO 86 6.36 +/- 0.68 3.286% * 1.5588% (0.26 1.0 1.00 2.69 3.43) = 0.516% kept HB3 SER 88 - HB3 PRO 86 7.67 +/- 1.01 1.979% * 2.2186% (0.77 1.0 1.00 1.28 2.28) = 0.442% kept HA ILE 48 - HB3 PRO 86 17.85 +/- 2.70 0.179% * 0.0163% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB3 PRO 86 20.37 +/- 4.86 0.214% * 0.0132% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 PRO 86 18.86 +/- 2.68 0.127% * 0.0216% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 PRO 86 18.59 +/- 2.82 0.134% * 0.0110% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 86 17.73 +/- 2.41 0.168% * 0.0083% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB2 PRO 86 20.39 +/- 4.89 0.190% * 0.0067% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HB3 PRO 86 20.18 +/- 4.37 0.151% * 0.0062% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HB2 PRO 86 19.90 +/- 4.29 0.142% * 0.0031% (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 2069 (3.86, 1.97, 32.17 ppm): 11 chemical-shift based assignments, quality = 0.0255, support = 2.15, residual support = 5.91: O HD2 PRO 116 - HB2 PRO 116 3.93 +/- 0.22 35.410% * 54.1488% (0.02 10.0 1.00 2.31 5.75) = 80.887% kept HD3 PRO 86 - HB2 PRO 116 7.10 +/- 3.88 13.143% * 16.7092% (0.06 1.0 1.00 1.91 10.71) = 9.265% kept HA VAL 87 - HB2 PRO 116 7.13 +/- 3.69 13.825% * 5.2839% (0.06 1.0 1.00 0.61 0.02) = 3.082% kept HA ASN 89 - HB2 PRO 116 9.00 +/- 2.30 5.002% * 11.7487% (0.06 1.0 1.00 1.34 0.47) = 2.479% kept HD2 PRO 86 - HB2 PRO 116 7.55 +/- 4.34 13.818% * 4.1480% (0.01 1.0 1.00 1.91 10.71) = 2.418% kept HB3 SER 88 - HB2 PRO 116 8.65 +/- 3.01 9.663% * 3.0060% (0.06 1.0 1.00 0.32 0.02) = 1.225% kept HB2 SER 85 - HB2 PRO 116 9.08 +/- 2.92 4.012% * 3.5735% (0.04 1.0 1.00 0.61 0.02) = 0.605% kept T HA LYS+ 44 - HB2 PRO 116 17.12 +/- 3.25 0.592% * 1.1858% (0.04 1.0 10.00 0.02 0.02) = 0.030% HA VAL 13 - HB2 PRO 116 18.92 +/- 5.70 3.049% * 0.0385% (0.01 1.0 1.00 0.02 0.02) = 0.005% HA VAL 125 - HB2 PRO 116 18.64 +/- 4.95 0.881% * 0.0664% (0.02 1.0 1.00 0.02 0.02) = 0.002% HA ILE 48 - HB2 PRO 116 17.01 +/- 2.75 0.605% * 0.0910% (0.03 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 = 0.577, support = 4.82, residual support = 35.7: O HD3 PRO 104 - HB3 PRO 104 3.86 +/- 0.23 39.057% * 71.4400% (0.55 10.0 1.00 3.72 21.14) = 64.159% kept HA ASN 89 - HB3 PRO 104 3.24 +/- 0.99 55.440% * 28.1048% (0.63 1.0 1.00 6.79 61.70) = 35.828% kept HB3 SER 27 - HB3 PRO 104 15.69 +/- 4.25 3.307% * 0.1038% (0.79 1.0 1.00 0.02 0.02) = 0.008% T HA LYS+ 44 - HB3 PRO 104 16.35 +/- 2.47 0.537% * 0.2215% (0.17 1.0 10.00 0.02 0.02) = 0.003% HA ILE 48 - HB3 PRO 104 15.72 +/- 2.82 0.852% * 0.0909% (0.69 1.0 1.00 0.02 0.02) = 0.002% HA LEU 43 - HB3 PRO 104 14.88 +/- 2.61 0.808% * 0.0390% (0.30 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 = 0.564, support = 6.74, residual support = 61.4: HA ASN 89 - HB2 PRO 104 3.58 +/- 0.35 80.816% * 93.7880% (0.57 6.77 61.70) = 99.490% kept HA ASN 89 - HB VAL 73 8.80 +/- 1.59 7.017% * 5.1204% (0.17 1.26 0.90) = 0.472% kept HD2 PRO 112 - HB2 PRO 104 12.32 +/- 1.77 2.816% * 0.4446% (0.91 0.02 0.02) = 0.016% HD2 PRO 112 - HB VAL 73 15.83 +/- 4.94 6.522% * 0.1304% (0.27 0.02 0.02) = 0.011% HA ILE 48 - HB2 PRO 104 15.90 +/- 2.86 1.865% * 0.3996% (0.82 0.02 0.02) = 0.010% HA ILE 48 - HB VAL 73 17.24 +/- 3.10 0.965% * 0.1171% (0.24 0.02 0.02) = 0.001% 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 = 0.152, support = 3.08, residual support = 44.5: O T HA VAL 62 - HB VAL 62 2.40 +/- 0.25 82.977% * 99.6032% (0.15 10.0 10.00 3.08 44.52) = 99.993% kept HB2 SER 69 - HB VAL 62 11.41 +/- 3.25 2.607% * 0.0730% (0.11 1.0 1.00 0.02 0.02) = 0.002% HA ILE 48 - HB VAL 62 7.50 +/- 1.86 7.033% * 0.0203% (0.03 1.0 1.00 0.02 19.75) = 0.002% HD3 PRO 31 - HB VAL 62 11.19 +/- 2.86 3.963% * 0.0279% (0.04 1.0 1.00 0.02 0.02) = 0.001% HA THR 39 - HB VAL 62 12.98 +/- 2.88 0.922% * 0.0529% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - HB VAL 62 15.14 +/- 3.82 1.559% * 0.0310% (0.05 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - HB VAL 62 17.17 +/- 3.65 0.629% * 0.0381% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HB VAL 62 22.11 +/- 4.61 0.197% * 0.0768% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB THR 79 - HB VAL 62 25.08 +/- 4.95 0.112% * 0.0768% (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 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): 6 chemical-shift based assignments, quality = 0.317, support = 3.22, residual support = 10.7: HB3 PRO 86 - HB2 PRO 116 5.67 +/- 5.56 25.587% * 64.4662% (0.38 3.43 10.71) = 55.601% kept HB2 PRO 86 - HB2 PRO 116 5.21 +/- 5.61 37.701% * 34.7365% (0.24 2.98 10.71) = 44.143% kept HG3 GLU- 64 - HB2 PRO 116 21.75 +/- 4.90 7.639% * 0.3543% (0.36 0.02 0.02) = 0.091% HB2 TYR 83 - HB2 PRO 116 12.49 +/- 3.57 12.679% * 0.1868% (0.19 0.02 0.02) = 0.080% HA1 GLY 58 - HB2 PRO 116 18.38 +/- 4.52 10.884% * 0.2043% (0.21 0.02 0.02) = 0.075% HB2 HIS+ 3 - HB2 PRO 116 23.00 +/- 5.82 5.509% * 0.0519% (0.05 0.02 0.02) = 0.010% Distance limit 3.91 A violated in 4 structures by 2.01 A, kept. Peak 2095 (2.18, 1.84, 32.19 ppm): 22 chemical-shift based assignments, quality = 0.586, support = 2.84, residual support = 21.1: O T HB3 PRO 104 - HB2 PRO 104 1.75 +/- 0.00 59.419% * 61.1019% (0.63 10.0 10.00 2.96 21.14) = 85.457% kept O HG2 PRO 104 - HB2 PRO 104 2.57 +/- 0.27 20.686% * 29.7415% (0.31 10.0 1.00 2.19 21.14) = 14.481% kept T HA1 GLY 58 - HB2 PRO 104 16.17 +/- 3.71 0.203% * 8.2865% (0.19 1.0 10.00 0.91 1.01) = 0.040% HG2 GLN 16 - HB2 PRO 104 11.76 +/- 3.80 5.496% * 0.0610% (0.63 1.0 1.00 0.02 0.02) = 0.008% HG2 GLN 102 - HB VAL 73 9.25 +/- 3.25 2.131% * 0.0515% (0.53 1.0 1.00 0.02 1.19) = 0.003% HB3 PRO 104 - HB VAL 73 7.90 +/- 2.41 1.616% * 0.0558% (0.58 1.0 1.00 0.02 4.91) = 0.002% HB2 ASP- 82 - HB VAL 73 10.19 +/- 3.32 1.619% * 0.0527% (0.55 1.0 1.00 0.02 0.02) = 0.002% HG3 GLN 16 - HB2 PRO 104 12.17 +/- 3.64 1.096% * 0.0444% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 104 - HB VAL 73 7.54 +/- 2.13 1.375% * 0.0271% (0.28 1.0 1.00 0.02 4.91) = 0.001% HB3 GLU- 75 - HB VAL 73 6.54 +/- 1.45 2.064% * 0.0178% (0.18 1.0 1.00 0.02 1.92) = 0.001% HG2 GLN 102 - HB2 PRO 104 8.92 +/- 1.48 0.639% * 0.0564% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 82 - HB2 PRO 104 11.60 +/- 3.37 0.449% * 0.0578% (0.60 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 16 - HB VAL 73 13.39 +/- 3.32 0.428% * 0.0556% (0.58 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 16 - HB VAL 73 13.60 +/- 3.47 0.466% * 0.0405% (0.42 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HB VAL 73 17.94 +/- 4.14 0.098% * 0.1661% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB2 PRO 104 12.95 +/- 3.83 0.471% * 0.0274% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 PRO 104 10.07 +/- 2.39 0.655% * 0.0195% (0.20 1.0 1.00 0.02 0.68) = 0.000% HB2 LYS+ 113 - HB VAL 73 16.40 +/- 4.66 0.486% * 0.0250% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB VAL 73 17.92 +/- 7.24 0.247% * 0.0361% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 104 20.11 +/- 7.24 0.127% * 0.0395% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 104 19.13 +/- 6.57 0.172% * 0.0189% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HB VAL 73 21.71 +/- 5.49 0.055% * 0.0172% (0.18 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 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 = 2.95, residual support = 21.1: O HB2 PRO 104 - HB3 PRO 104 1.75 +/- 0.00 93.820% * 97.6989% (0.73 10.0 2.96 21.14) = 99.914% kept HB3 LYS+ 72 - HB3 PRO 104 8.43 +/- 3.07 3.837% * 2.0440% (0.73 1.0 0.42 0.02) = 0.085% HB3 ARG+ 84 - HB3 PRO 104 9.96 +/- 2.75 0.899% * 0.0274% (0.21 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HB3 PRO 104 12.18 +/- 2.06 0.422% * 0.0519% (0.39 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 PRO 104 15.13 +/- 4.11 0.601% * 0.0246% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 PRO 104 15.86 +/- 2.51 0.168% * 0.0677% (0.51 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HB3 PRO 104 18.40 +/- 3.75 0.131% * 0.0519% (0.39 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 PRO 104 18.51 +/- 3.59 0.122% * 0.0336% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.02 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 = 4.27, residual support = 20.9: QG2 VAL 87 - HB2 PRO 86 3.02 +/- 0.68 60.062% * 69.6163% (0.12 4.38 21.49) = 97.148% kept HG LEU 74 - HB2 PRO 86 11.47 +/- 2.86 3.405% * 14.5416% (0.10 1.03 0.02) = 1.150% kept QG2 VAL 105 - HB2 PRO 86 8.15 +/- 2.09 5.321% * 5.7484% (0.09 0.47 0.02) = 0.711% kept QG2 VAL 73 - HB2 PRO 86 11.07 +/- 2.42 10.243% * 2.0575% (0.17 0.09 0.02) = 0.490% kept QG1 VAL 105 - HB2 PRO 86 9.29 +/- 2.07 2.882% * 6.0206% (0.08 0.53 0.02) = 0.403% kept QD1 LEU 17 - HB2 PRO 86 10.94 +/- 4.74 5.986% * 0.2434% (0.09 0.02 0.02) = 0.034% QG2 VAL 99 - HB2 PRO 86 14.63 +/- 3.94 2.938% * 0.4464% (0.16 0.02 0.02) = 0.030% HG13 ILE 68 - HB2 PRO 86 14.61 +/- 3.56 1.171% * 0.3359% (0.12 0.02 0.02) = 0.009% QG1 VAL 47 - HB2 PRO 86 14.57 +/- 3.18 1.400% * 0.2619% (0.10 0.02 0.02) = 0.009% QG1 VAL 80 - HB2 PRO 86 11.14 +/- 1.94 2.451% * 0.0915% (0.03 0.02 0.02) = 0.005% QD1 LEU 67 - HB2 PRO 86 15.09 +/- 2.61 0.614% * 0.2992% (0.11 0.02 0.02) = 0.004% HG12 ILE 68 - HB2 PRO 86 14.70 +/- 3.51 1.204% * 0.0714% (0.03 0.02 0.02) = 0.002% QG2 ILE 29 - HB2 PRO 86 13.84 +/- 2.91 1.181% * 0.0714% (0.03 0.02 0.02) = 0.002% HG12 ILE 29 - HB2 PRO 86 16.77 +/- 3.51 0.649% * 0.1030% (0.04 0.02 0.02) = 0.002% QG2 VAL 62 - HB2 PRO 86 16.88 +/- 2.29 0.492% * 0.0915% (0.03 0.02 0.02) = 0.001% Distance limit 5.21 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 = 0.228, support = 0.02, residual support = 0.02: HA ASN 89 - HG3 MET 118 13.57 +/- 2.52 6.986% * 11.7851% (0.31 0.02 0.02) = 11.721% kept HA LEU 90 - HG3 MET 118 15.35 +/- 2.89 5.819% * 13.1651% (0.35 0.02 0.02) = 10.907% kept HA PRO 104 - HG3 MET 118 14.34 +/- 3.31 6.227% * 11.8332% (0.31 0.02 0.02) = 10.491% kept HA SER 85 - HG3 MET 118 12.42 +/- 4.68 13.001% * 5.1199% (0.14 0.02 0.02) = 9.477% kept HA THR 106 - HG3 MET 118 16.09 +/- 4.48 5.429% * 11.8332% (0.31 0.02 0.02) = 9.146% kept HA ILE 29 - HG3 MET 118 18.11 +/- 5.00 7.744% * 7.7233% (0.21 0.02 0.02) = 8.515% kept HA VAL 73 - HG3 MET 118 15.43 +/- 3.52 5.289% * 10.4785% (0.28 0.02 0.02) = 7.891% kept HA ARG+ 84 - HG3 MET 118 13.10 +/- 5.32 13.564% * 3.7929% (0.10 0.02 0.02) = 7.324% kept HA ALA 91 - HG3 MET 118 16.01 +/- 2.95 7.698% * 5.6083% (0.15 0.02 0.02) = 6.146% kept HA PRO 112 - HG3 MET 118 14.34 +/- 3.52 10.148% * 4.2105% (0.11 0.02 0.02) = 6.083% kept HA PRO 52 - HG3 MET 118 23.32 +/- 5.92 6.021% * 5.1199% (0.14 0.02 0.02) = 4.389% kept HA VAL 65 - HG3 MET 118 21.71 +/- 6.72 6.888% * 4.2105% (0.11 0.02 0.02) = 4.129% kept HD3 PRO 59 - HG3 MET 118 22.17 +/- 6.32 5.186% * 5.1199% (0.14 0.02 0.02) = 3.780% kept Distance limit 5.41 A violated in 16 structures by 2.46 A, eliminated. Peak unassigned. 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 = 3.52, residual support = 30.9: O T HB3 HIS+ 98 - HB2 HIS+ 98 1.75 +/- 0.00 95.243% * 99.4698% (0.37 10.0 10.00 3.52 30.87) = 99.998% kept HE3 LYS+ 72 - HB2 HIS+ 98 12.08 +/- 3.61 1.750% * 0.0383% (0.14 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 HIS+ 98 12.31 +/- 5.11 1.628% * 0.0289% (0.11 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 HIS+ 98 16.20 +/- 3.86 0.275% * 0.1239% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 34 - HB2 HIS+ 98 13.90 +/- 3.53 0.440% * 0.0703% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HB2 HIS+ 98 16.79 +/- 4.46 0.203% * 0.1218% (0.45 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 HIS+ 98 20.65 +/- 7.48 0.177% * 0.0424% (0.16 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 84 - HB2 HIS+ 98 19.35 +/- 3.77 0.123% * 0.0345% (0.13 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 HIS+ 98 20.52 +/- 3.85 0.090% * 0.0424% (0.16 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB2 HIS+ 98 22.09 +/- 3.69 0.072% * 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 = 0.248, support = 3.49, residual support = 30.6: O HB2 HIS+ 98 - HB3 HIS+ 98 1.75 +/- 0.00 90.425% * 87.1511% (0.25 10.0 3.52 30.87) = 98.746% kept HG3 MET 97 - HB3 HIS+ 98 5.11 +/- 1.16 7.972% * 12.5250% (0.48 1.0 1.48 10.51) = 1.251% kept HA1 GLY 58 - HB3 HIS+ 98 12.40 +/- 4.95 1.062% * 0.1400% (0.39 1.0 0.02 0.02) = 0.002% HE3 LYS+ 60 - HB3 HIS+ 98 15.02 +/- 4.85 0.541% * 0.1839% (0.52 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 = 0.256, support = 0.02, residual support = 0.02: HB ILE 100 - HG3 MET 118 16.26 +/- 7.19 13.019% * 11.3213% (0.26 0.02 0.02) = 14.232% kept HG2 LYS+ 110 - HG3 MET 118 16.56 +/- 4.61 11.581% * 11.7572% (0.27 0.02 0.02) = 13.147% kept HG12 ILE 101 - HG3 MET 118 15.29 +/- 5.56 11.940% * 11.3213% (0.26 0.02 0.02) = 13.053% kept HG3 LYS+ 110 - HG3 MET 118 16.43 +/- 4.74 11.412% * 11.3213% (0.26 0.02 0.02) = 12.476% kept HG3 LYS+ 78 - HG3 MET 118 19.96 +/- 5.58 9.187% * 13.5240% (0.31 0.02 0.02) = 11.997% kept HB2 LEU 67 - HG3 MET 118 18.94 +/- 5.33 9.846% * 11.3213% (0.26 0.02 0.02) = 10.764% kept HB3 LEU 17 - HG3 MET 118 18.43 +/- 5.99 9.899% * 9.3104% (0.22 0.02 0.02) = 8.899% kept HG LEU 23 - HG3 MET 118 17.79 +/- 5.85 8.496% * 10.3584% (0.24 0.02 0.02) = 8.498% kept HD3 LYS+ 32 - HG3 MET 118 19.62 +/- 5.33 7.385% * 7.6737% (0.18 0.02 0.02) = 5.472% kept HB3 LYS+ 32 - HG3 MET 118 19.72 +/- 5.20 7.235% * 2.0913% (0.05 0.02 0.02) = 1.461% kept Distance limit 4.62 A violated in 16 structures by 4.55 A, eliminated. 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): 16 chemical-shift based assignments, quality = 0.181, support = 3.59, residual support = 35.6: O HN ARG+ 84 - HB3 ARG+ 84 3.32 +/- 0.51 55.314% * 97.3557% (0.18 10.0 3.60 35.67) = 99.689% kept HZ PHE 34 - HB3 GLN 16 8.73 +/- 2.37 11.460% * 0.5601% (0.14 1.0 0.15 2.26) = 0.119% kept QE PHE 34 - HB3 GLN 16 7.63 +/- 2.06 10.741% * 0.5601% (0.14 1.0 0.15 2.26) = 0.111% kept QD PHE 34 - HB3 GLN 16 8.08 +/- 2.35 11.308% * 0.2953% (0.07 1.0 0.15 2.26) = 0.062% QE PHE 34 - HB3 ARG+ 84 16.67 +/- 3.46 1.078% * 0.2395% (0.45 1.0 0.02 0.02) = 0.005% HZ PHE 34 - HB3 ARG+ 84 18.27 +/- 3.80 0.733% * 0.2395% (0.45 1.0 0.02 0.02) = 0.003% HZ2 TRP 51 - HB3 GLN 16 12.97 +/- 4.44 2.260% * 0.0764% (0.14 1.0 0.02 0.02) = 0.003% HZ2 TRP 51 - HB3 ARG+ 84 19.80 +/- 5.11 0.505% * 0.2395% (0.45 1.0 0.02 0.02) = 0.002% QD PHE 34 - HB3 ARG+ 84 17.99 +/- 3.52 0.784% * 0.1263% (0.23 1.0 0.02 0.02) = 0.002% HE22 GLN 102 - HB3 ARG+ 84 14.05 +/- 2.46 1.105% * 0.0578% (0.11 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB3 GLN 16 15.32 +/- 3.53 1.152% * 0.0340% (0.06 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB3 ARG+ 84 21.19 +/- 4.25 0.357% * 0.1066% (0.20 1.0 0.02 0.02) = 0.001% HE22 GLN 102 - HB3 GLN 16 13.53 +/- 3.14 1.871% * 0.0184% (0.03 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HB3 GLN 16 17.95 +/- 3.70 0.613% * 0.0311% (0.06 1.0 0.02 0.02) = 0.000% HE ARG+ 53 - HB3 ARG+ 84 23.92 +/- 5.93 0.251% * 0.0454% (0.08 1.0 0.02 0.02) = 0.000% HE ARG+ 53 - HB3 GLN 16 19.69 +/- 4.41 0.467% * 0.0145% (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 2120 (7.33, 1.77, 31.52 ppm): 12 chemical-shift based assignments, quality = 0.168, support = 4.32, residual support = 35.1: O HN ARG+ 84 - HB2 ARG+ 84 2.95 +/- 0.41 57.468% * 91.8515% (0.17 10.0 4.38 35.67) = 98.502% kept QE PHE 34 - HB3 GLU- 18 6.41 +/- 1.82 11.476% * 3.8039% (0.16 1.0 0.87 0.02) = 0.815% kept QD PHE 34 - HB3 GLU- 18 7.28 +/- 1.97 9.365% * 2.3554% (0.11 1.0 0.78 0.02) = 0.412% kept HZ PHE 34 - HB3 GLU- 18 7.29 +/- 2.27 12.384% * 1.1028% (0.16 1.0 0.25 0.02) = 0.255% kept HZ2 TRP 51 - HB3 GLU- 18 14.48 +/- 3.42 3.102% * 0.0877% (0.16 1.0 0.02 0.02) = 0.005% HZ2 TRP 51 - HB2 ARG+ 84 19.42 +/- 5.43 1.456% * 0.1619% (0.30 1.0 0.02 0.02) = 0.004% HN VAL 47 - HB3 GLU- 18 14.80 +/- 4.02 2.285% * 0.0533% (0.10 1.0 0.02 0.02) = 0.002% QE PHE 34 - HB2 ARG+ 84 16.36 +/- 3.17 0.583% * 0.1619% (0.30 1.0 0.02 0.02) = 0.002% HZ PHE 34 - HB2 ARG+ 84 17.91 +/- 3.54 0.432% * 0.1619% (0.30 1.0 0.02 0.02) = 0.001% QD PHE 34 - HB2 ARG+ 84 17.68 +/- 3.21 0.427% * 0.1114% (0.20 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HB3 GLU- 18 15.42 +/- 4.36 0.696% * 0.0498% (0.09 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB2 ARG+ 84 20.85 +/- 4.34 0.326% * 0.0984% (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): 12 chemical-shift based assignments, quality = 0.119, support = 3.57, residual support = 11.1: HA ASN 89 - HB3 GLU- 18 8.30 +/- 5.61 23.833% * 45.8417% (0.08 4.76 15.73) = 70.178% kept HA ASN 15 - HB3 GLU- 18 10.24 +/- 1.58 8.889% * 20.7569% (0.23 0.73 0.25) = 11.852% kept HA LYS+ 113 - HB3 GLU- 18 16.13 +/- 7.08 9.448% * 18.0037% (0.30 0.49 0.02) = 10.926% kept HA ASN 89 - HB2 ARG+ 84 10.39 +/- 1.94 8.286% * 9.0594% (0.04 1.89 0.57) = 4.822% kept HA GLU- 107 - HB3 GLU- 18 15.49 +/- 5.73 5.587% * 3.9236% (0.13 0.24 0.02) = 1.408% kept HA LYS+ 113 - HB2 ARG+ 84 14.48 +/- 4.51 8.491% * 0.3681% (0.15 0.02 0.02) = 0.201% kept HA GLU- 107 - HB2 ARG+ 84 13.04 +/- 5.06 13.693% * 0.1600% (0.06 0.02 0.11) = 0.141% kept HA ASN 15 - HB2 ARG+ 84 19.16 +/- 5.24 7.741% * 0.2826% (0.11 0.02 0.02) = 0.141% kept HA PRO 116 - HB2 ARG+ 84 12.22 +/- 4.17 5.934% * 0.2974% (0.12 0.02 0.02) = 0.113% kept HA PRO 116 - HB3 GLU- 18 14.57 +/- 5.41 2.711% * 0.5969% (0.24 0.02 0.02) = 0.104% kept HA ASP- 115 - HB3 GLU- 18 15.51 +/- 5.67 2.178% * 0.4737% (0.19 0.02 0.02) = 0.066% HA ASP- 115 - HB2 ARG+ 84 13.88 +/- 3.42 3.209% * 0.2360% (0.10 0.02 0.02) = 0.049% Distance limit 5.50 A violated in 1 structures by 0.35 A, kept. Peak 2124 (4.29, 1.77, 31.45 ppm): 26 chemical-shift based assignments, quality = 0.135, support = 2.6, residual support = 29.4: O HA ARG+ 84 - HB2 ARG+ 84 2.79 +/- 0.29 34.280% * 41.3047% (0.11 10.0 2.41 35.67) = 75.931% kept HA ASN 89 - HB3 GLU- 18 8.30 +/- 5.61 9.690% * 23.3376% (0.25 1.0 4.76 15.73) = 12.127% kept HA LEU 90 - HB3 GLU- 18 9.18 +/- 5.89 8.139% * 7.8025% (0.28 1.0 1.41 0.23) = 3.405% kept HA SER 85 - HB2 ARG+ 84 5.02 +/- 0.46 6.999% * 7.1459% (0.13 1.0 2.81 12.00) = 2.682% kept HA PRO 104 - HB3 GLU- 18 9.31 +/- 5.98 10.155% * 4.8069% (0.17 1.0 1.41 1.34) = 2.618% kept HA THR 106 - HB2 ARG+ 84 10.67 +/- 4.97 7.026% * 3.7413% (0.20 1.0 0.96 1.44) = 1.410% kept HA VAL 73 - HB3 GLU- 18 10.39 +/- 3.82 8.282% * 3.0438% (0.21 1.0 0.74 0.02) = 1.352% kept HA ASN 89 - HB2 ARG+ 84 10.39 +/- 1.94 0.916% * 6.4506% (0.18 1.0 1.89 0.57) = 0.317% kept HA PRO 104 - HB2 ARG+ 84 10.38 +/- 3.22 1.566% * 1.3945% (0.12 1.0 0.59 0.02) = 0.117% kept HA THR 106 - HB3 GLU- 18 12.77 +/- 5.66 1.341% * 0.1124% (0.29 1.0 0.02 0.02) = 0.008% HA ALA 91 - HB3 GLU- 18 10.81 +/- 4.63 1.584% * 0.0774% (0.20 1.0 0.02 0.02) = 0.007% HA LEU 90 - HB2 ARG+ 84 11.55 +/- 3.02 1.088% * 0.0770% (0.20 1.0 0.02 0.02) = 0.004% HA ALA 91 - HB2 ARG+ 84 12.25 +/- 3.26 1.472% * 0.0539% (0.14 1.0 0.02 0.02) = 0.004% HA SER 85 - HB3 GLU- 18 12.57 +/- 5.18 1.088% * 0.0729% (0.19 1.0 0.02 0.02) = 0.004% HA VAL 73 - HB2 ARG+ 84 11.54 +/- 2.61 0.897% * 0.0572% (0.15 1.0 0.02 0.13) = 0.003% HD3 PRO 59 - HB3 GLU- 18 17.00 +/- 4.39 0.608% * 0.0729% (0.19 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HB2 ARG+ 84 11.05 +/- 3.21 1.550% * 0.0196% (0.05 1.0 0.02 0.02) = 0.002% HA ILE 29 - HB3 GLU- 18 10.75 +/- 1.80 0.835% * 0.0348% (0.09 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HB3 GLU- 18 14.98 +/- 4.97 0.438% * 0.0593% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB3 GLU- 18 14.18 +/- 3.50 0.846% * 0.0281% (0.07 1.0 0.02 0.02) = 0.001% HA VAL 65 - HB3 GLU- 18 16.78 +/- 3.14 0.296% * 0.0638% (0.16 1.0 0.02 0.02) = 0.001% HA VAL 65 - HB2 ARG+ 84 21.81 +/- 5.77 0.273% * 0.0444% (0.11 1.0 0.02 0.02) = 0.001% HA PRO 52 - HB3 GLU- 18 19.67 +/- 3.65 0.157% * 0.0729% (0.19 1.0 0.02 0.02) = 0.001% HA PRO 52 - HB2 ARG+ 84 23.40 +/- 5.73 0.133% * 0.0508% (0.13 1.0 0.02 0.02) = 0.000% HA ILE 29 - HB2 ARG+ 84 18.54 +/- 4.64 0.248% * 0.0242% (0.06 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 ARG+ 84 21.94 +/- 4.61 0.093% * 0.0508% (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 = 35.6: O T HD3 ARG+ 84 - HB2 ARG+ 84 3.05 +/- 0.47 70.043% * 96.6361% (0.25 10.0 10.00 2.08 35.67) = 99.868% kept HB3 PHE 34 - HB3 GLU- 18 9.88 +/- 2.31 5.913% * 1.1693% (0.14 1.0 1.00 0.43 0.02) = 0.102% kept T HD2 ARG+ 53 - HB2 ARG+ 84 22.19 +/- 6.16 0.456% * 0.9101% (0.23 1.0 10.00 0.02 0.02) = 0.006% T HD3 ARG+ 84 - HB3 GLU- 18 17.06 +/- 4.94 0.882% * 0.3930% (0.10 1.0 10.00 0.02 0.02) = 0.005% HD3 PRO 35 - HB3 GLU- 18 10.36 +/- 2.77 7.148% * 0.0458% (0.12 1.0 1.00 0.02 0.02) = 0.005% T HD2 ARG+ 53 - HB3 GLU- 18 18.81 +/- 3.97 0.880% * 0.3701% (0.09 1.0 10.00 0.02 0.02) = 0.005% T HA1 GLY 58 - HB3 GLU- 18 15.68 +/- 4.86 1.940% * 0.1249% (0.03 1.0 10.00 0.02 0.44) = 0.004% HB3 HIS+ 98 - HB3 GLU- 18 12.82 +/- 4.08 11.222% * 0.0215% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB3 PHE 34 - HB2 ARG+ 84 21.42 +/- 3.70 0.293% * 0.1331% (0.34 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 35 - HB2 ARG+ 84 22.13 +/- 4.03 0.281% * 0.1127% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB2 ARG+ 84 18.39 +/- 3.81 0.516% * 0.0528% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ARG+ 84 20.43 +/- 4.61 0.426% * 0.0307% (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): 32 chemical-shift based assignments, quality = 0.163, support = 3.52, residual support = 30.5: O HG3 GLU- 18 - HB3 GLU- 18 2.84 +/- 0.26 45.721% * 90.7112% (0.16 10.0 3.54 30.73) = 99.379% kept HB2 LYS+ 113 - HB3 GLU- 18 16.57 +/- 7.22 4.006% * 2.9726% (0.33 1.0 0.32 0.02) = 0.285% kept HG2 GLN 16 - HB3 GLU- 18 8.22 +/- 1.14 2.416% * 3.8095% (0.11 1.0 1.20 4.10) = 0.221% kept HB3 GLU- 75 - HB3 GLU- 18 13.54 +/- 3.40 3.742% * 0.4941% (0.06 1.0 0.31 0.02) = 0.044% HB3 PRO 104 - HB3 GLU- 18 9.14 +/- 5.76 7.521% * 0.0699% (0.13 1.0 0.02 1.34) = 0.013% HB2 LYS+ 113 - HB2 ARG+ 84 15.02 +/- 4.73 5.213% * 0.0954% (0.17 1.0 0.02 0.02) = 0.012% HG3 GLU- 109 - HB3 GLU- 18 15.55 +/- 6.38 2.251% * 0.1280% (0.23 1.0 0.02 0.02) = 0.007% HG3 MET 118 - HB2 ARG+ 84 13.48 +/- 6.19 6.721% * 0.0328% (0.06 1.0 0.02 0.02) = 0.005% HG3 GLU- 54 - HB3 GLU- 18 18.65 +/- 5.53 1.015% * 0.1847% (0.33 1.0 0.02 0.02) = 0.004% HG3 MET 126 - HB2 ARG+ 84 20.33 +/- 6.30 2.307% * 0.0735% (0.13 1.0 0.02 0.02) = 0.004% HB3 GLU- 75 - HB2 ARG+ 84 11.38 +/- 2.76 1.644% * 0.0998% (0.03 1.0 0.12 0.02) = 0.004% HG3 GLU- 107 - HB2 ARG+ 84 13.36 +/- 5.38 2.078% * 0.0506% (0.09 1.0 0.02 0.11) = 0.003% HG2 MET 126 - HB2 ARG+ 84 20.49 +/- 5.91 1.205% * 0.0863% (0.15 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HB3 GLU- 18 15.68 +/- 4.86 1.516% * 0.0618% (0.11 1.0 0.02 0.44) = 0.002% HB3 PRO 104 - HB2 ARG+ 84 9.88 +/- 2.74 2.089% * 0.0361% (0.06 1.0 0.02 0.02) = 0.002% HB2 ASP- 82 - HB2 ARG+ 84 7.34 +/- 0.97 3.231% * 0.0214% (0.04 1.0 0.02 5.38) = 0.002% HG3 GLU- 107 - HB3 GLU- 18 16.60 +/- 5.06 0.566% * 0.0980% (0.18 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HB3 GLU- 18 21.20 +/- 7.41 0.375% * 0.1424% (0.26 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HB2 ARG+ 84 15.01 +/- 4.45 0.805% * 0.0661% (0.12 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HB3 GLU- 18 16.56 +/- 3.68 0.456% * 0.1055% (0.19 1.0 0.02 0.02) = 0.001% HG2 MET 126 - HB3 GLU- 18 21.69 +/- 6.87 0.272% * 0.1671% (0.30 1.0 0.02 0.02) = 0.001% HG2 GLN 102 - HB3 GLU- 18 12.36 +/- 3.54 1.175% * 0.0369% (0.07 1.0 0.02 0.28) = 0.001% HG3 GLU- 18 - HB2 ARG+ 84 16.06 +/- 4.71 0.505% * 0.0468% (0.08 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HB3 GLU- 18 17.64 +/- 5.38 0.370% * 0.0636% (0.11 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HB2 ARG+ 84 18.18 +/- 4.23 0.691% * 0.0328% (0.06 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HB2 ARG+ 84 22.66 +/- 6.57 0.202% * 0.0954% (0.17 1.0 0.02 0.02) = 0.000% HB2 ASP- 82 - HB3 GLU- 18 17.33 +/- 3.87 0.389% * 0.0415% (0.07 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 ARG+ 84 20.86 +/- 4.84 0.272% * 0.0545% (0.10 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HB2 ARG+ 84 13.22 +/- 2.41 0.673% * 0.0190% (0.03 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 20.70 +/- 3.83 0.177% * 0.0465% (0.08 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ARG+ 84 20.43 +/- 4.61 0.234% * 0.0319% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ARG+ 84 24.29 +/- 6.38 0.161% * 0.0240% (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): 28 chemical-shift based assignments, quality = 0.145, support = 0.436, residual support = 0.191: T HG3 PRO 86 - HB2 ARG+ 84 8.54 +/- 1.13 7.358% * 48.0081% (0.17 10.00 0.48 0.18) = 48.883% kept T HB3 PRO 31 - HB3 GLU- 18 8.23 +/- 2.57 10.874% * 25.4587% (0.09 10.00 0.49 0.26) = 38.306% kept HB3 GLU- 75 - HB3 GLU- 18 13.54 +/- 3.40 5.287% * 4.0409% (0.23 1.00 0.31 0.02) = 2.956% kept T HB3 LYS+ 110 - HB3 GLU- 18 14.19 +/- 6.54 5.861% * 3.0067% (0.26 10.00 0.02 0.02) = 2.438% kept T HB VAL 62 - HB3 GLU- 18 16.84 +/- 4.39 3.549% * 3.6237% (0.32 10.00 0.02 0.02) = 1.780% kept T HB3 PRO 112 - HB3 GLU- 18 15.72 +/- 6.14 2.581% * 2.9484% (0.05 10.00 0.10 0.02) = 1.053% kept T HB2 PRO 112 - HB3 GLU- 18 15.66 +/- 6.29 1.962% * 3.7817% (0.06 10.00 0.10 0.02) = 1.027% kept T HB3 LYS+ 110 - HB2 ARG+ 84 13.81 +/- 3.47 3.528% * 1.6502% (0.14 10.00 0.02 0.02) = 0.806% kept HB3 GLU- 75 - HB2 ARG+ 84 11.38 +/- 2.76 5.318% * 0.8671% (0.12 1.00 0.12 0.02) = 0.638% kept HG3 PRO 86 - HB3 GLU- 18 11.61 +/- 5.74 8.520% * 0.3624% (0.32 1.00 0.02 0.02) = 0.427% kept T HB VAL 62 - HB2 ARG+ 84 22.38 +/- 4.28 1.164% * 1.9889% (0.17 10.00 0.02 0.02) = 0.320% kept HB3 GLU- 10 - HB3 GLU- 18 15.31 +/- 5.41 5.847% * 0.3747% (0.33 1.00 0.02 0.02) = 0.303% kept T HB2 PRO 112 - HB2 ARG+ 84 14.51 +/- 4.12 4.168% * 0.4078% (0.04 10.00 0.02 0.02) = 0.235% kept T HB3 PRO 112 - HB2 ARG+ 84 14.55 +/- 4.24 3.396% * 0.3180% (0.03 10.00 0.02 0.02) = 0.149% kept HB3 GLU- 107 - HB2 ARG+ 84 13.48 +/- 5.24 6.387% * 0.1333% (0.12 1.00 0.02 0.11) = 0.118% kept T HB3 PRO 31 - HB2 ARG+ 84 17.89 +/- 3.42 1.270% * 0.5730% (0.05 10.00 0.02 0.02) = 0.101% kept HB2 GLU- 45 - HB3 GLU- 18 16.41 +/- 4.28 1.525% * 0.3681% (0.32 1.00 0.02 0.02) = 0.078% HB3 GLU- 107 - HB3 GLU- 18 16.11 +/- 5.17 2.261% * 0.2429% (0.21 1.00 0.02 0.02) = 0.076% HB3 GLU- 10 - HB2 ARG+ 84 24.39 +/- 5.96 2.412% * 0.2056% (0.18 1.00 0.02 0.02) = 0.069% T HG3 ARG+ 53 - HB2 ARG+ 84 22.34 +/- 5.84 0.516% * 0.7735% (0.07 10.00 0.02 0.02) = 0.055% HG3 ARG+ 53 - HB3 GLU- 18 18.78 +/- 3.96 1.930% * 0.1409% (0.12 1.00 0.02 0.02) = 0.038% HB3 GLU- 45 - HB3 GLU- 18 16.44 +/- 4.06 1.364% * 0.1828% (0.16 1.00 0.02 0.02) = 0.034% HB2 LYS+ 44 - HB3 GLU- 18 15.08 +/- 4.26 2.369% * 0.1044% (0.09 1.00 0.02 0.02) = 0.034% HG2 PRO 116 - HB3 GLU- 18 14.06 +/- 5.97 3.525% * 0.0508% (0.04 1.00 0.02 0.02) = 0.025% HG2 PRO 116 - HB2 ARG+ 84 11.33 +/- 4.54 5.011% * 0.0279% (0.02 1.00 0.02 0.02) = 0.019% HB2 GLU- 45 - HB2 ARG+ 84 21.84 +/- 4.31 0.584% * 0.2020% (0.18 1.00 0.02 0.02) = 0.016% HB3 GLU- 45 - HB2 ARG+ 84 21.62 +/- 4.20 0.619% * 0.1003% (0.09 1.00 0.02 0.02) = 0.009% HB2 LYS+ 44 - HB2 ARG+ 84 21.82 +/- 3.95 0.813% * 0.0573% (0.05 1.00 0.02 0.02) = 0.006% Distance limit 4.99 A violated in 4 structures by 0.62 A, kept. Not enough quality. Peak unassigned. Peak 2132 (1.78, 2.01, 31.43 ppm): 15 chemical-shift based assignments, quality = 0.25, support = 2.71, residual support = 30.7: O HB3 GLU- 18 - HB2 GLU- 18 1.75 +/- 0.00 86.205% * 98.8281% (0.25 10.0 2.71 30.73) = 99.989% kept HG2 PRO 31 - HB2 GLU- 18 8.64 +/- 2.38 2.336% * 0.1290% (0.33 1.0 0.02 0.26) = 0.004% HB3 LYS+ 113 - HB2 GLU- 18 16.31 +/- 7.62 1.853% * 0.1035% (0.26 1.0 0.02 0.02) = 0.002% HB VAL 94 - HB2 GLU- 18 9.05 +/- 4.00 5.433% * 0.0226% (0.06 1.0 0.02 1.66) = 0.001% HB3 HIS+ 7 - HB2 GLU- 18 16.87 +/- 6.15 0.744% * 0.1080% (0.27 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HB2 GLU- 18 14.30 +/- 5.58 0.524% * 0.1293% (0.33 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HB2 GLU- 18 16.33 +/- 5.31 0.330% * 0.0988% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 GLU- 18 15.41 +/- 4.00 0.295% * 0.0784% (0.20 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 GLU- 18 16.87 +/- 5.82 0.200% * 0.1035% (0.26 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HB2 GLU- 18 16.63 +/- 6.17 0.749% * 0.0256% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 GLU- 18 17.27 +/- 5.79 0.181% * 0.0939% (0.24 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 GLU- 18 18.85 +/- 4.23 0.169% * 0.0988% (0.25 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HB2 GLU- 18 14.83 +/- 5.93 0.636% * 0.0256% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB2 GLU- 18 19.44 +/- 4.43 0.131% * 0.1223% (0.31 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 GLU- 18 16.13 +/- 4.75 0.213% * 0.0322% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.94 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 = 4.12, residual support = 27.4: O QG2 THR 61 - HB THR 61 2.16 +/- 0.01 95.447% * 99.3209% (0.22 10.0 4.12 27.38) = 99.994% kept HG3 LYS+ 32 - HB THR 61 13.69 +/- 4.67 2.247% * 0.1055% (0.24 1.0 0.02 0.02) = 0.002% QG2 THR 96 - HB THR 61 15.12 +/- 3.46 0.724% * 0.1535% (0.34 1.0 0.02 0.02) = 0.001% QB ALA 33 - HB THR 61 14.21 +/- 4.42 0.868% * 0.1055% (0.24 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB THR 61 15.24 +/- 3.42 0.435% * 0.1534% (0.34 1.0 0.02 0.02) = 0.001% HD3 LYS+ 111 - HB THR 61 25.67 +/- 6.48 0.126% * 0.1229% (0.27 1.0 0.02 0.02) = 0.000% QG2 THR 79 - HB THR 61 21.22 +/- 4.37 0.153% * 0.0383% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.14 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 = 0.223, support = 3.36, residual support = 23.1: QG2 VAL 62 - HB THR 61 4.38 +/- 0.42 42.424% * 63.9284% (0.21 4.10 29.10) = 73.415% kept HG3 LYS+ 63 - HB THR 61 6.04 +/- 2.19 31.349% * 29.6295% (0.28 1.41 7.05) = 25.144% kept QG2 ILE 29 - HB THR 61 8.99 +/- 2.95 11.467% * 3.3796% (0.23 0.19 0.02) = 1.049% kept HG12 ILE 29 - HB THR 61 11.32 +/- 3.39 5.852% * 2.0430% (0.19 0.14 0.02) = 0.324% kept HG12 ILE 68 - HB THR 61 12.24 +/- 2.40 4.107% * 0.3567% (0.23 0.02 0.02) = 0.040% HG LEU 74 - HB THR 61 15.24 +/- 3.42 1.613% * 0.4025% (0.26 0.02 0.02) = 0.018% QD1 LEU 17 - HB THR 61 15.71 +/- 4.30 1.759% * 0.1228% (0.08 0.02 0.02) = 0.006% QG1 VAL 105 - HB THR 61 16.86 +/- 3.99 1.430% * 0.1375% (0.09 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2135 (0.83, 1.77, 31.44 ppm): 28 chemical-shift based assignments, quality = 0.251, support = 2.93, residual support = 27.7: QD2 LEU 17 - HB3 GLU- 18 4.79 +/- 1.32 18.632% * 41.4493% (0.25 3.81 42.31) = 64.429% kept QG1 VAL 94 - HB3 GLU- 18 7.30 +/- 3.77 12.451% * 19.4436% (0.30 1.44 1.66) = 20.197% kept QD2 LEU 90 - HB3 GLU- 18 8.64 +/- 5.02 7.342% * 14.9427% (0.21 1.62 0.23) = 9.153% kept HG2 LYS+ 113 - HB3 GLU- 18 17.06 +/- 7.54 5.855% * 4.4948% (0.31 0.32 0.02) = 2.196% kept HG3 LYS+ 113 - HB3 GLU- 18 16.75 +/- 7.26 3.456% * 3.9777% (0.28 0.32 0.02) = 1.147% kept HG LEU 74 - HB3 GLU- 18 10.98 +/- 3.64 1.971% * 5.5475% (0.12 1.06 0.78) = 0.912% kept HG LEU 74 - HB2 ARG+ 84 11.01 +/- 2.50 2.568% * 3.7640% (0.06 1.32 3.99) = 0.806% kept QB ALA 93 - HB3 GLU- 18 9.70 +/- 3.57 6.517% * 0.7880% (0.07 0.25 0.02) = 0.428% kept QD2 LEU 17 - HB2 ARG+ 84 14.08 +/- 4.52 1.155% * 3.2343% (0.13 0.55 0.02) = 0.312% kept QG1 VAL 13 - HB3 GLU- 18 9.96 +/- 2.79 3.499% * 0.2824% (0.32 0.02 0.02) = 0.082% QD1 ILE 29 - HB3 GLU- 18 11.05 +/- 2.06 3.640% * 0.2695% (0.30 0.02 0.02) = 0.082% QG2 VAL 13 - HB3 GLU- 18 9.59 +/- 2.18 2.796% * 0.1728% (0.19 0.02 0.02) = 0.040% QG1 VAL 94 - HB2 ARG+ 84 10.23 +/- 1.59 1.977% * 0.1466% (0.16 0.02 0.02) = 0.024% HG3 LYS+ 113 - HB2 ARG+ 84 15.60 +/- 4.68 2.016% * 0.1344% (0.15 0.02 0.02) = 0.023% QD2 LEU 90 - HB2 ARG+ 84 9.99 +/- 3.07 2.482% * 0.1003% (0.11 0.02 0.02) = 0.021% HB ILE 101 - HB3 GLU- 18 12.31 +/- 3.56 3.313% * 0.0710% (0.08 0.02 0.02) = 0.020% HG2 LYS+ 113 - HB2 ARG+ 84 15.55 +/- 4.70 1.378% * 0.1519% (0.17 0.02 0.02) = 0.017% HG3 LYS+ 117 - HB2 ARG+ 84 14.27 +/- 5.32 3.480% * 0.0582% (0.07 0.02 0.02) = 0.017% QD2 LEU 67 - HB3 GLU- 18 11.19 +/- 2.63 1.813% * 0.1069% (0.12 0.02 0.02) = 0.016% QD2 LEU 67 - HB2 ARG+ 84 16.06 +/- 4.02 3.284% * 0.0582% (0.07 0.02 0.02) = 0.016% QD1 ILE 29 - HB2 ARG+ 84 16.23 +/- 4.32 1.173% * 0.1466% (0.16 0.02 0.02) = 0.014% HG2 LYS+ 117 - HB2 ARG+ 84 14.81 +/- 5.03 1.925% * 0.0815% (0.09 0.02 0.02) = 0.013% QB ALA 93 - HB2 ARG+ 84 10.83 +/- 2.85 3.611% * 0.0345% (0.04 0.02 0.02) = 0.010% HB ILE 101 - HB2 ARG+ 84 12.08 +/- 2.79 1.896% * 0.0386% (0.04 0.02 0.02) = 0.006% QG1 VAL 13 - HB2 ARG+ 84 17.60 +/- 3.91 0.422% * 0.1536% (0.17 0.02 0.02) = 0.005% HG2 LYS+ 117 - HB3 GLU- 18 18.41 +/- 5.77 0.422% * 0.1499% (0.17 0.02 0.02) = 0.005% QG2 VAL 13 - HB2 ARG+ 84 17.17 +/- 4.08 0.532% * 0.0940% (0.11 0.02 0.02) = 0.004% HG3 LYS+ 117 - HB3 GLU- 18 17.82 +/- 5.43 0.395% * 0.1069% (0.12 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.03 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 = 4.25, residual support = 25.6: O HN VAL 40 - HB VAL 40 3.09 +/- 0.50 97.425% * 99.7510% (0.36 10.0 4.25 25.56) = 99.997% kept HN ILE 101 - HB VAL 40 16.49 +/- 3.80 1.766% * 0.1210% (0.44 1.0 0.02 0.02) = 0.002% HN GLU- 56 - HB VAL 40 18.93 +/- 3.51 0.809% * 0.1279% (0.46 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2138 (8.19, 1.72, 31.20 ppm): 9 chemical-shift based assignments, quality = 0.969, support = 1.44, residual support = 8.54: HN ALA 33 - HB2 GLN 16 7.10 +/- 3.23 31.904% * 94.5916% (0.97 1.46 8.68) = 98.445% kept HN ASN 119 - HB2 GLN 16 17.64 +/- 6.59 10.443% * 1.2730% (0.96 0.02 0.02) = 0.434% kept HN LYS+ 120 - HB2 GLN 16 18.08 +/- 6.60 9.672% * 0.8921% (0.67 0.02 0.02) = 0.281% kept HN LYS+ 117 - HB2 GLN 16 15.68 +/- 5.45 6.913% * 1.1648% (0.88 0.02 0.02) = 0.263% kept HN ALA 11 - HB2 GLN 16 10.87 +/- 3.06 12.621% * 0.5339% (0.40 0.02 0.02) = 0.220% kept HN VAL 105 - HB2 GLN 16 12.22 +/- 3.85 10.312% * 0.3611% (0.27 0.02 0.02) = 0.121% kept HN GLU- 45 - HB2 GLN 16 15.16 +/- 3.12 5.372% * 0.6322% (0.48 0.02 0.02) = 0.111% kept HN VAL 94 - HB2 GLN 16 11.92 +/- 2.76 9.737% * 0.3238% (0.24 0.02 0.02) = 0.103% kept HN SER 41 - HB2 GLN 16 15.35 +/- 2.29 3.026% * 0.2275% (0.17 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 1 structures by 0.38 A, kept. Peak 2140 (7.33, 2.15, 31.04 ppm): 6 chemical-shift based assignments, quality = 0.247, support = 4.72, residual support = 46.5: O HN VAL 47 - HB VAL 47 2.62 +/- 0.49 81.844% * 99.4599% (0.25 10.0 4.72 46.50) = 99.975% kept QE PHE 34 - HB VAL 47 9.29 +/- 3.12 5.453% * 0.1126% (0.28 1.0 0.02 0.02) = 0.008% HZ PHE 34 - HB VAL 47 10.42 +/- 3.52 4.957% * 0.1126% (0.28 1.0 0.02 0.02) = 0.007% HZ2 TRP 51 - HB VAL 47 10.98 +/- 3.11 4.175% * 0.1126% (0.28 1.0 0.02 4.64) = 0.006% QD PHE 34 - HB VAL 47 10.33 +/- 2.97 3.206% * 0.1068% (0.26 1.0 0.02 0.02) = 0.004% HN ARG+ 84 - HB VAL 47 19.83 +/- 4.00 0.366% * 0.0953% (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): 6 chemical-shift based assignments, quality = 0.401, support = 2.28, residual support = 9.01: O HA GLN 16 - HB2 GLN 16 2.72 +/- 0.15 74.048% * 91.0517% (0.40 10.0 2.29 9.04) = 99.625% kept HA ASN 89 - HB2 GLN 16 10.57 +/- 3.83 2.295% * 5.9231% (0.33 1.0 1.60 0.02) = 0.201% kept HA2 GLY 30 - HB2 GLN 16 9.49 +/- 3.08 3.382% * 2.7462% (0.87 1.0 0.28 0.02) = 0.137% kept HA PRO 31 - HB2 GLN 16 8.54 +/- 2.35 17.131% * 0.1343% (0.59 1.0 0.02 0.02) = 0.034% HA ASN 119 - HB2 GLN 16 17.87 +/- 5.82 2.674% * 0.0616% (0.27 1.0 0.02 0.02) = 0.002% HA THR 61 - HB2 GLN 16 16.45 +/- 3.29 0.470% * 0.0831% (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 2142 (4.69, 1.89, 31.14 ppm): 18 chemical-shift based assignments, quality = 0.88, support = 2.95, residual support = 9.04: O HA GLN 16 - HB3 GLN 16 2.56 +/- 0.32 59.246% * 97.0833% (0.88 10.0 2.95 9.04) = 99.756% kept HA ASN 89 - HB3 GLN 102 6.57 +/- 2.10 12.746% * 0.8312% (0.03 1.0 4.85 12.48) = 0.184% kept HA ASN 89 - HB3 GLN 16 11.25 +/- 3.85 1.687% * 1.6853% (0.32 1.0 0.96 0.02) = 0.049% HA ASN 119 - HB3 GLN 16 18.31 +/- 6.32 3.006% * 0.0888% (0.81 1.0 0.02 0.02) = 0.005% HA2 GLY 30 - HB3 GLN 16 10.23 +/- 3.67 3.340% * 0.0275% (0.25 1.0 0.02 0.02) = 0.002% HA ASN 89 - HB3 GLU- 56 18.08 +/- 6.37 2.273% * 0.0377% (0.06 1.0 0.11 0.02) = 0.001% HA THR 61 - HB3 GLN 16 16.98 +/- 3.43 0.419% * 0.0956% (0.87 1.0 0.02 0.02) = 0.001% HA ASN 119 - HB3 GLN 102 14.52 +/- 4.53 4.123% * 0.0087% (0.08 1.0 0.02 0.02) = 0.001% HA THR 61 - HB3 GLU- 56 11.11 +/- 2.59 1.875% * 0.0180% (0.16 1.0 0.02 0.02) = 0.001% HA TYR 83 - HB3 GLN 16 16.99 +/- 3.94 0.436% * 0.0482% (0.44 1.0 0.02 0.02) = 0.000% HA GLN 16 - HB3 GLN 102 13.19 +/- 3.72 1.582% * 0.0095% (0.09 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB3 GLN 102 10.28 +/- 3.04 4.584% * 0.0027% (0.02 1.0 0.02 0.02) = 0.000% HA GLN 16 - HB3 GLU- 56 18.52 +/- 5.52 0.498% * 0.0183% (0.17 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB3 GLU- 56 13.01 +/- 3.78 1.590% * 0.0052% (0.05 1.0 0.02 0.02) = 0.000% HA TYR 83 - HB3 GLN 102 10.29 +/- 2.06 1.375% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 56 25.38 +/- 7.11 0.384% * 0.0168% (0.15 1.0 0.02 0.02) = 0.000% HA THR 61 - HB3 GLN 102 14.87 +/- 3.48 0.540% * 0.0093% (0.08 1.0 0.02 0.02) = 0.000% HA TYR 83 - HB3 GLU- 56 21.40 +/- 6.50 0.298% * 0.0091% (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 2143 (4.26, 2.48, 31.16 ppm): 19 chemical-shift based assignments, quality = 0.476, support = 0.227, residual support = 0.02: HA HIS+ 4 - HB VAL 40 20.29 +/- 6.13 5.957% * 26.5498% (0.60 0.25 0.02) = 28.924% kept HD3 PRO 59 - HB VAL 40 16.84 +/- 3.36 4.741% * 31.1694% (0.51 0.34 0.02) = 27.029% kept HA HIS+ 8 - HB VAL 40 19.72 +/- 6.72 5.198% * 11.9904% (0.21 0.32 0.02) = 11.399% kept HA GLU- 18 - HB VAL 40 13.92 +/- 4.41 11.046% * 4.3532% (0.10 0.24 0.02) = 8.795% kept HA VAL 65 - HB VAL 40 12.20 +/- 3.53 13.513% * 2.0367% (0.57 0.02 0.02) = 5.034% kept HA ASN 89 - HB VAL 40 16.43 +/- 3.97 6.027% * 2.3934% (0.67 0.02 0.02) = 2.638% kept HA ALA 91 - HB VAL 40 18.49 +/- 5.73 7.377% * 1.7240% (0.48 0.02 0.02) = 2.326% kept HA2 GLY 114 - HB VAL 40 20.34 +/- 5.74 4.994% * 2.3901% (0.67 0.02 0.02) = 2.183% kept HA PRO 59 - HB VAL 40 16.14 +/- 3.31 6.363% * 1.6164% (0.45 0.02 0.02) = 1.881% kept HA GLU- 56 - HB VAL 40 19.34 +/- 4.09 3.802% * 2.5719% (0.72 0.02 0.02) = 1.788% kept HA VAL 73 - HB VAL 40 15.23 +/- 3.25 5.439% * 1.5120% (0.42 0.02 0.02) = 1.504% kept HA GLU- 75 - HB VAL 40 18.52 +/- 3.81 2.878% * 2.6414% (0.74 0.02 0.02) = 1.390% kept HA SER 85 - HB VAL 40 20.26 +/- 5.03 3.681% * 1.8306% (0.51 0.02 0.02) = 1.232% kept HA ARG+ 84 - HB VAL 40 21.44 +/- 5.39 3.093% * 2.1340% (0.60 0.02 0.02) = 1.207% kept HA LYS+ 108 - HB VAL 40 23.33 +/- 5.19 2.951% * 1.7240% (0.48 0.02 0.02) = 0.931% kept HA PRO 52 - HB VAL 40 20.60 +/- 2.97 2.416% * 1.8306% (0.51 0.02 0.02) = 0.809% kept HA SER 49 - HB VAL 40 14.88 +/- 1.69 5.643% * 0.4112% (0.11 0.02 0.02) = 0.424% kept HA THR 106 - HB VAL 40 20.38 +/- 4.02 2.914% * 0.5933% (0.17 0.02 0.02) = 0.316% kept HA GLU- 54 - HB VAL 40 21.73 +/- 3.54 1.967% * 0.5274% (0.15 0.02 0.02) = 0.190% kept Distance limit 5.50 A violated in 11 structures by 2.32 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2144 (2.21, 1.74, 31.32 ppm): 28 chemical-shift based assignments, quality = 0.127, support = 3.49, residual support = 30.1: O HG3 GLU- 18 - HB3 GLU- 18 2.84 +/- 0.26 61.190% * 76.5871% (0.12 10.0 3.54 30.73) = 97.780% kept HG3 GLU- 18 - HB2 GLN 16 8.08 +/- 1.59 5.160% * 19.0597% (0.48 1.0 1.24 4.10) = 2.052% kept HB2 LYS+ 113 - HB3 GLU- 18 16.57 +/- 7.22 5.251% * 0.8637% (0.08 1.0 0.32 0.02) = 0.095% HG3 GLU- 107 - HB2 GLN 16 18.64 +/- 5.14 2.293% * 0.3153% (0.49 1.0 0.02 0.02) = 0.015% HG3 MET 118 - HB2 GLN 16 18.04 +/- 6.05 1.529% * 0.2669% (0.42 1.0 0.02 0.02) = 0.009% HG3 GLU- 109 - HB2 GLN 16 18.24 +/- 4.48 0.920% * 0.3326% (0.52 1.0 0.02 0.02) = 0.006% HG3 GLU- 109 - HB3 GLU- 18 15.55 +/- 6.38 3.091% * 0.0828% (0.13 1.0 0.02 0.02) = 0.005% HB2 GLU- 50 - HB2 GLN 16 15.87 +/- 4.00 0.720% * 0.3217% (0.50 1.0 0.02 0.02) = 0.005% HG3 MET 126 - HB2 GLN 16 21.97 +/- 8.78 0.650% * 0.3326% (0.52 1.0 0.02 0.02) = 0.005% HG3 GLU- 10 - HB2 GLN 16 11.91 +/- 3.46 2.468% * 0.0742% (0.12 1.0 0.02 0.02) = 0.004% HB2 LYS+ 113 - HB2 GLN 16 18.23 +/- 5.55 0.772% * 0.2156% (0.34 1.0 0.02 0.02) = 0.003% HG3 GLU- 75 - HB2 GLN 16 15.30 +/- 3.65 0.935% * 0.1494% (0.23 1.0 0.02 0.02) = 0.003% HG3 GLU- 54 - HB2 GLN 16 17.98 +/- 3.71 0.413% * 0.2669% (0.42 1.0 0.02 0.02) = 0.002% HG3 GLU- 54 - HB3 GLU- 18 18.65 +/- 5.53 1.396% * 0.0664% (0.10 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HB2 GLN 16 14.89 +/- 4.37 0.750% * 0.1173% (0.18 1.0 0.02 0.02) = 0.002% HG2 MET 126 - HB2 GLN 16 22.36 +/- 8.31 0.585% * 0.1494% (0.23 1.0 0.02 0.02) = 0.002% HB3 PRO 52 - HB2 GLN 16 20.12 +/- 4.48 0.311% * 0.2290% (0.36 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HB3 GLU- 18 15.18 +/- 5.02 3.484% * 0.0185% (0.03 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HB3 GLU- 18 16.60 +/- 5.06 0.768% * 0.0785% (0.12 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 GLU- 18 15.68 +/- 4.86 1.972% * 0.0292% (0.05 1.0 0.02 0.44) = 0.001% HG3 GLU- 75 - HB3 GLU- 18 15.01 +/- 3.35 1.390% * 0.0372% (0.06 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HB3 GLU- 18 16.56 +/- 3.68 0.602% * 0.0801% (0.13 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HB3 GLU- 18 21.20 +/- 7.41 0.496% * 0.0828% (0.13 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HB2 GLN 16 17.57 +/- 5.00 0.556% * 0.0660% (0.10 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HB3 GLU- 18 17.64 +/- 5.38 0.492% * 0.0664% (0.10 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HB3 GLU- 18 18.29 +/- 6.34 1.210% * 0.0164% (0.03 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 18 21.69 +/- 6.87 0.361% * 0.0372% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 20.70 +/- 3.83 0.234% * 0.0570% (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 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): 12 chemical-shift based assignments, quality = 0.369, support = 0.804, residual support = 3.34: HB3 GLU- 18 - HB3 GLN 16 8.48 +/- 1.03 14.298% * 71.7068% (0.29 0.97 4.10) = 81.513% kept HB VAL 94 - HB3 GLN 16 11.90 +/- 3.18 9.472% * 16.6344% (0.76 0.09 0.02) = 12.526% kept HB2 HIS+ 7 - HB3 GLN 16 13.96 +/- 5.19 10.864% * 3.7228% (0.74 0.02 0.02) = 3.215% kept HB2 ARG+ 84 - HB3 GLN 16 18.64 +/- 4.10 2.925% * 3.5294% (0.70 0.02 0.02) = 0.821% kept HB3 GLU- 50 - HB3 GLN 16 16.34 +/- 4.95 5.390% * 1.7644% (0.35 0.02 0.02) = 0.756% kept HB VAL 94 - HB3 GLN 102 7.89 +/- 3.01 22.370% * 0.2807% (0.06 0.02 0.02) = 0.499% kept HB3 ARG+ 53 - HB3 GLN 16 18.17 +/- 4.44 2.176% * 1.4770% (0.29 0.02 0.02) = 0.256% kept HB2 ARG+ 84 - HB3 GLN 102 12.58 +/- 2.41 7.884% * 0.2608% (0.05 0.02 0.02) = 0.163% kept HB3 GLU- 18 - HB3 GLN 102 11.48 +/- 3.48 11.141% * 0.1091% (0.02 0.02 0.28) = 0.097% HB3 GLU- 50 - HB3 GLN 102 14.13 +/- 3.90 8.796% * 0.1304% (0.03 0.02 0.02) = 0.091% HB2 HIS+ 7 - HB3 GLN 102 19.78 +/- 4.47 1.685% * 0.2751% (0.05 0.02 0.02) = 0.037% HB3 ARG+ 53 - HB3 GLN 102 16.68 +/- 5.03 3.000% * 0.1091% (0.02 0.02 0.02) = 0.026% Distance limit 4.45 A violated in 10 structures by 1.68 A, kept. Peak 2147 (1.69, 1.48, 31.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2148 (1.52, 1.74, 31.23 ppm): 18 chemical-shift based assignments, quality = 0.104, support = 1.09, residual support = 0.949: HG LEU 74 - HB2 GLN 16 11.30 +/- 4.12 9.390% * 46.6232% (0.07 1.51 1.28) = 56.120% kept HG LEU 74 - HB3 GLU- 18 10.98 +/- 3.64 8.495% * 20.2995% (0.05 1.06 0.78) = 22.105% kept QG2 THR 24 - HB2 GLN 16 13.32 +/- 4.20 5.951% * 4.6095% (0.08 0.15 0.02) = 3.517% kept HG LEU 9 - HB2 GLN 16 12.94 +/- 4.54 6.513% * 3.4816% (0.42 0.02 0.02) = 2.907% kept HG LEU 9 - HB3 GLU- 18 15.23 +/- 5.98 7.780% * 2.1628% (0.26 0.02 0.02) = 2.157% kept HG LEU 43 - HB2 GLN 16 12.76 +/- 2.01 4.261% * 3.3600% (0.41 0.02 0.02) = 1.835% kept HG LEU 43 - HB3 GLU- 18 12.54 +/- 3.04 6.341% * 2.0872% (0.25 0.02 0.02) = 1.696% kept HB3 LEU 23 - HB2 GLN 16 12.88 +/- 4.47 7.465% * 1.5924% (0.19 0.02 3.41) = 1.524% kept HG3 LYS+ 72 - HB3 GLU- 18 11.79 +/- 3.34 6.492% * 1.5156% (0.18 0.02 0.02) = 1.261% kept HD3 LYS+ 108 - HB2 GLN 16 17.41 +/- 4.93 5.972% * 1.5924% (0.19 0.02 0.02) = 1.219% kept HB2 LYS+ 72 - HB2 GLN 16 12.95 +/- 2.83 4.536% * 2.0109% (0.24 0.02 0.02) = 1.169% kept HB2 LYS+ 72 - HB3 GLU- 18 11.26 +/- 3.67 6.548% * 1.2492% (0.15 0.02 0.02) = 1.049% kept HG3 LYS+ 72 - HB2 GLN 16 13.37 +/- 2.59 3.135% * 2.4398% (0.30 0.02 0.02) = 0.981% kept HD3 LYS+ 108 - HB3 GLU- 18 15.10 +/- 5.20 6.488% * 0.9892% (0.12 0.02 0.02) = 0.823% kept QG2 VAL 80 - HB2 GLN 16 15.97 +/- 2.09 1.542% * 2.8442% (0.34 0.02 0.02) = 0.562% kept QG2 VAL 80 - HB3 GLU- 18 14.56 +/- 3.29 2.200% * 1.7668% (0.21 0.02 0.02) = 0.498% kept HB3 LEU 23 - HB3 GLU- 18 14.36 +/- 2.37 3.045% * 0.9892% (0.12 0.02 0.02) = 0.386% kept QG2 THR 24 - HB3 GLU- 18 14.19 +/- 2.51 3.846% * 0.3864% (0.05 0.02 0.02) = 0.190% kept Distance limit 5.50 A violated in 5 structures by 0.76 A, kept. Not enough quality. Peak unassigned. Peak 2149 (1.15, 1.72, 31.21 ppm): 9 chemical-shift based assignments, quality = 0.623, support = 3.1, residual support = 6.43: QB ALA 33 - HB2 GLN 16 5.81 +/- 3.34 35.879% * 52.2152% (0.53 3.85 8.68) = 70.305% kept HG LEU 74 - HB2 GLN 16 11.30 +/- 4.12 17.749% * 36.0855% (0.93 1.51 1.28) = 24.036% kept HG3 LYS+ 32 - HB2 GLN 16 8.71 +/- 2.69 16.054% * 7.3034% (0.53 0.54 0.02) = 4.400% kept HB2 LEU 74 - HB2 GLN 16 11.87 +/- 4.03 8.611% * 3.5076% (0.23 0.59 1.28) = 1.134% kept QG2 THR 106 - HB2 GLN 16 13.79 +/- 4.15 10.077% * 0.1635% (0.32 0.02 0.02) = 0.062% HG3 PRO 59 - HB2 GLN 16 17.55 +/- 3.76 2.071% * 0.3292% (0.64 0.02 0.02) = 0.026% HB3 LYS+ 66 - HB2 GLN 16 13.94 +/- 3.15 4.706% * 0.1067% (0.21 0.02 0.02) = 0.019% QG2 THR 96 - HB2 GLN 16 11.81 +/- 3.43 3.675% * 0.0740% (0.14 0.02 0.02) = 0.010% HD3 LYS+ 111 - HB2 GLN 16 20.00 +/- 4.11 1.179% * 0.2149% (0.42 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 1 structures by 0.12 A, kept. Peak 2150 (0.90, 2.48, 31.14 ppm): 14 chemical-shift based assignments, quality = 0.275, support = 2.33, residual support = 25.5: O QG1 VAL 40 - HB VAL 40 2.11 +/- 0.01 67.731% * 97.7189% (0.28 10.0 2.33 25.56) = 99.912% kept QD1 LEU 67 - HB VAL 40 6.87 +/- 2.20 6.363% * 0.2581% (0.73 1.0 0.02 0.02) = 0.025% HG13 ILE 68 - HB VAL 40 9.23 +/- 2.52 5.639% * 0.2513% (0.71 1.0 0.02 0.02) = 0.021% QG2 VAL 99 - HB VAL 40 14.11 +/- 3.75 9.667% * 0.1070% (0.30 1.0 0.02 0.02) = 0.016% QG2 VAL 87 - HB VAL 40 16.42 +/- 5.43 2.085% * 0.2552% (0.72 1.0 0.02 0.02) = 0.008% QG2 VAL 105 - HB VAL 40 15.01 +/- 3.42 1.006% * 0.2598% (0.73 1.0 0.02 0.02) = 0.004% QG1 VAL 47 - HB VAL 40 9.92 +/- 2.14 0.932% * 0.2604% (0.73 1.0 0.02 0.02) = 0.004% QG2 VAL 73 - HB VAL 40 14.06 +/- 3.30 1.573% * 0.1167% (0.33 1.0 0.02 0.02) = 0.003% QG1 VAL 122 - HB VAL 40 18.64 +/- 7.54 1.071% * 0.1579% (0.44 1.0 0.02 0.02) = 0.003% QG2 VAL 47 - HB VAL 40 10.53 +/- 2.44 0.871% * 0.1167% (0.33 1.0 0.02 0.02) = 0.002% QG2 VAL 122 - HB VAL 40 18.82 +/- 7.56 2.168% * 0.0456% (0.13 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - HB VAL 40 18.49 +/- 4.80 0.444% * 0.1990% (0.56 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB VAL 40 15.67 +/- 3.15 0.242% * 0.1463% (0.41 1.0 0.02 0.02) = 0.001% QG2 VAL 125 - HB VAL 40 20.23 +/- 6.93 0.209% * 0.1070% (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 2151 (0.73, 2.48, 31.15 ppm): 9 chemical-shift based assignments, quality = 0.564, support = 2.94, residual support = 25.3: O QG2 VAL 40 - HB VAL 40 2.12 +/- 0.01 72.788% * 88.4772% (0.56 10.0 2.96 25.56) = 98.696% kept QD1 LEU 9 - HB VAL 40 14.32 +/- 7.09 7.534% * 11.0929% (0.70 1.0 2.01 2.48) = 1.281% kept QD1 ILE 68 - HB VAL 40 8.11 +/- 2.29 9.831% * 0.1066% (0.68 1.0 0.02 0.02) = 0.016% QD2 LEU 9 - HB VAL 40 15.09 +/- 6.59 1.905% * 0.1066% (0.68 1.0 0.02 2.48) = 0.003% HG3 LYS+ 44 - HB VAL 40 8.08 +/- 2.34 5.992% * 0.0276% (0.18 1.0 0.02 0.02) = 0.003% HG3 LYS+ 66 - HB VAL 40 12.70 +/- 2.32 0.581% * 0.1045% (0.66 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HB VAL 40 10.45 +/- 1.66 0.769% * 0.0377% (0.24 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 40 14.69 +/- 3.08 0.333% * 0.0276% (0.18 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 40 15.67 +/- 3.15 0.266% * 0.0193% (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): 12 chemical-shift based assignments, quality = 0.418, support = 4.53, residual support = 29.8: O HN GLN 102 - HB3 GLN 102 3.38 +/- 0.54 46.290% * 99.3246% (0.42 10.0 4.54 29.80) = 99.936% kept HN PHE 21 - HB3 GLN 102 8.89 +/- 3.09 9.128% * 0.1069% (0.45 1.0 0.02 0.02) = 0.021% HN ARG+ 22 - HB3 GLN 102 10.01 +/- 3.15 8.128% * 0.0709% (0.30 1.0 0.02 0.02) = 0.013% HN THR 96 - HB3 GLN 102 10.32 +/- 3.46 5.613% * 0.0846% (0.36 1.0 0.02 0.02) = 0.010% HN PHE 21 - HB3 GLN 16 9.30 +/- 4.18 14.702% * 0.0197% (0.08 1.0 0.02 0.02) = 0.006% HN GLN 102 - HB3 GLU- 56 16.15 +/- 4.89 1.735% * 0.0951% (0.40 1.0 0.02 0.02) = 0.004% HN ARG+ 22 - HB3 GLU- 56 13.58 +/- 2.85 2.199% * 0.0678% (0.29 1.0 0.02 0.02) = 0.003% HN PHE 21 - HB3 GLU- 56 13.99 +/- 3.11 1.311% * 0.1023% (0.43 1.0 0.02 0.02) = 0.003% HN ARG+ 22 - HB3 GLN 16 11.29 +/- 4.56 7.096% * 0.0131% (0.06 1.0 0.02 0.02) = 0.002% HN GLN 102 - HB3 GLN 16 12.19 +/- 3.51 2.476% * 0.0183% (0.08 1.0 0.02 0.02) = 0.001% HN THR 96 - HB3 GLU- 56 20.76 +/- 3.46 0.259% * 0.0810% (0.34 1.0 0.02 0.02) = 0.000% HN THR 96 - HB3 GLN 16 13.72 +/- 3.55 1.064% * 0.0156% (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 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): 12 chemical-shift based assignments, quality = 0.116, support = 0.539, residual support = 0.199: HN THR 95 - HB2 GLU- 18 10.15 +/- 3.25 17.880% * 41.5717% (0.05 0.88 0.36) = 53.447% kept HN PHE 34 - HB2 GLU- 18 7.75 +/- 3.09 24.898% * 10.9425% (0.05 0.22 0.02) = 19.591% kept HN THR 95 - HB3 GLU- 109 13.81 +/- 4.93 15.300% * 9.0463% (0.47 0.02 0.02) = 9.953% kept HN SER 69 - HB2 GLU- 18 9.75 +/- 2.57 14.034% * 9.2582% (0.04 0.26 0.02) = 9.343% kept HN PHE 34 - HB3 GLU- 109 19.01 +/- 5.83 6.070% * 9.4364% (0.49 0.02 0.02) = 4.119% kept HN SER 69 - HB3 GLU- 109 17.16 +/- 3.80 2.613% * 6.8522% (0.36 0.02 0.02) = 1.287% kept HN VAL 62 - HB3 GLU- 109 22.86 +/- 4.84 1.460% * 7.3084% (0.38 0.02 0.02) = 0.767% kept HN PHE 34 - HB2 HIS+ 14 15.44 +/- 2.91 6.329% * 1.3924% (0.07 0.02 0.02) = 0.634% kept HN THR 95 - HB2 HIS+ 14 16.78 +/- 4.08 3.740% * 1.3348% (0.07 0.02 0.02) = 0.359% kept HN SER 69 - HB2 HIS+ 14 16.51 +/- 2.44 2.988% * 1.0111% (0.05 0.02 0.02) = 0.217% kept HN VAL 62 - HB2 GLU- 18 16.48 +/- 4.28 3.573% * 0.7675% (0.04 0.02 0.02) = 0.197% kept HN VAL 62 - HB2 HIS+ 14 21.88 +/- 3.60 1.114% * 1.0784% (0.06 0.02 0.02) = 0.086% Distance limit 5.50 A violated in 4 structures by 0.90 A, kept. Not enough quality. Peak unassigned. Peak 2157 (4.47, 1.90, 30.85 ppm): 36 chemical-shift based assignments, quality = 0.594, support = 3.01, residual support = 12.7: HA ASN 89 - HB3 GLN 102 6.57 +/- 2.10 10.684% * 40.0854% (0.54 4.85 12.48) = 43.642% kept HA ALA 103 - HB3 GLN 102 4.90 +/- 0.56 10.734% * 20.5475% (0.78 1.72 17.01) = 22.474% kept HA VAL 73 - HB3 GLN 102 6.86 +/- 3.23 14.056% * 11.9465% (0.49 1.61 1.19) = 17.110% kept HA ILE 101 - HB3 GLN 102 5.30 +/- 0.46 8.312% * 15.3626% (0.62 1.63 25.05) = 13.012% kept HA ILE 100 - HB3 GLN 102 7.34 +/- 1.06 3.572% * 5.9607% (0.65 0.60 0.02) = 2.170% kept HA LYS+ 32 - HB3 GLN 16 8.30 +/- 2.70 6.647% * 0.6999% (0.11 0.43 0.02) = 0.474% kept HA GLU- 50 - HB3 GLU- 56 9.23 +/- 2.94 5.349% * 0.7651% (0.39 0.13 0.55) = 0.417% kept HA ASN 89 - HB3 GLU- 56 18.08 +/- 6.37 2.206% * 0.8169% (0.47 0.11 0.02) = 0.184% kept HA ASN 89 - HB3 GLN 16 11.25 +/- 3.85 1.493% * 1.1235% (0.08 0.96 0.02) = 0.171% kept HA PRO 86 - HB3 GLN 102 11.57 +/- 2.87 3.108% * 0.2165% (0.71 0.02 0.02) = 0.069% HA GLU- 50 - HB3 GLN 102 14.72 +/- 4.43 2.496% * 0.1364% (0.45 0.02 0.02) = 0.035% HA ASN 76 - HB3 GLN 102 11.12 +/- 3.07 2.031% * 0.1572% (0.52 0.02 0.02) = 0.033% HA LYS+ 32 - HB3 GLN 102 12.39 +/- 3.12 1.283% * 0.2325% (0.76 0.02 0.02) = 0.030% HA ALA 103 - HB3 GLU- 56 16.51 +/- 6.33 1.081% * 0.2076% (0.68 0.02 0.02) = 0.023% HA VAL 99 - HB3 GLN 102 9.10 +/- 1.76 2.293% * 0.0973% (0.32 0.02 0.74) = 0.023% HA LYS+ 32 - HB3 GLU- 56 16.88 +/- 4.97 0.880% * 0.2017% (0.66 0.02 0.02) = 0.018% HA ILE 100 - HB3 GLN 16 12.46 +/- 4.98 6.018% * 0.0280% (0.09 0.02 0.02) = 0.017% HA PRO 86 - HB3 GLU- 56 21.47 +/- 8.08 0.883% * 0.1878% (0.62 0.02 0.02) = 0.017% HA SER 77 - HB3 GLN 102 12.98 +/- 3.18 1.471% * 0.0800% (0.26 0.02 0.02) = 0.012% HA ILE 100 - HB3 GLU- 56 16.14 +/- 4.33 0.643% * 0.1719% (0.56 0.02 0.02) = 0.011% HA ALA 103 - HB3 GLN 16 11.89 +/- 3.79 2.970% * 0.0338% (0.11 0.02 0.02) = 0.010% HA ILE 101 - HB3 GLU- 56 16.41 +/- 4.76 0.573% * 0.1633% (0.54 0.02 0.02) = 0.010% HA VAL 99 - HB3 GLU- 56 16.43 +/- 3.96 0.858% * 0.0844% (0.28 0.02 0.02) = 0.007% HA ILE 101 - HB3 GLN 16 12.33 +/- 4.02 2.561% * 0.0266% (0.09 0.02 0.02) = 0.007% HA VAL 73 - HB3 GLU- 56 19.96 +/- 5.12 0.330% * 0.1289% (0.42 0.02 0.02) = 0.004% HA CYS 123 - HB3 GLN 102 16.94 +/- 4.63 0.386% * 0.1066% (0.35 0.02 0.02) = 0.004% HA VAL 73 - HB3 GLN 16 12.55 +/- 2.91 1.864% * 0.0210% (0.07 0.02 0.02) = 0.004% HA VAL 99 - HB3 GLN 16 13.17 +/- 5.48 2.638% * 0.0137% (0.05 0.02 1.61) = 0.004% HA ASN 76 - HB3 GLU- 56 21.92 +/- 4.90 0.146% * 0.1364% (0.45 0.02 0.02) = 0.002% HA GLU- 50 - HB3 GLN 16 16.59 +/- 5.04 0.788% * 0.0193% (0.06 0.02 0.02) = 0.002% HA ASN 76 - HB3 GLN 16 17.06 +/- 3.70 0.522% * 0.0222% (0.07 0.02 0.02) = 0.001% HA PRO 86 - HB3 GLN 16 16.72 +/- 4.30 0.367% * 0.0306% (0.10 0.02 0.02) = 0.001% HA SER 77 - HB3 GLU- 56 23.12 +/- 4.84 0.118% * 0.0694% (0.23 0.02 0.02) = 0.001% HA CYS 123 - HB3 GLU- 56 27.03 +/- 6.74 0.088% * 0.0925% (0.30 0.02 0.02) = 0.001% HA CYS 123 - HB3 GLN 16 20.50 +/- 6.44 0.262% * 0.0151% (0.05 0.02 0.02) = 0.000% HA SER 77 - HB3 GLN 16 18.97 +/- 3.84 0.291% * 0.0113% (0.04 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.159, support = 1.85, residual support = 4.34: T HG LEU 74 - HB3 ARG+ 22 10.32 +/- 4.55 40.140% * 98.7169% (0.16 10.00 1.87 4.37) = 99.404% kept HB3 LEU 67 - HB3 ARG+ 22 12.19 +/- 2.56 30.598% * 0.3862% (0.58 1.00 0.02 0.02) = 0.296% kept T HG LEU 90 - HB3 ARG+ 22 16.92 +/- 4.13 12.061% * 0.6778% (0.10 10.00 0.02 0.02) = 0.205% kept QB ALA 70 - HB3 ARG+ 22 13.57 +/- 2.37 17.200% * 0.2191% (0.33 1.00 0.02 0.02) = 0.095% Distance limit 5.50 A violated in 13 structures by 2.92 A, kept. Peak 2167 (1.24, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2168 (1.24, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2169 (0.90, 2.15, 31.04 ppm): 13 chemical-shift based assignments, quality = 0.261, support = 4.08, residual support = 46.5: O QG1 VAL 47 - HB VAL 47 2.13 +/- 0.01 44.488% * 71.9434% (0.31 10.0 4.05 46.50) = 72.346% kept O QG2 VAL 47 - HB VAL 47 2.12 +/- 0.02 44.883% * 27.2422% (0.12 10.0 4.18 46.50) = 27.638% kept QD1 LEU 67 - HB VAL 47 7.42 +/- 2.41 3.373% * 0.0726% (0.32 1.0 0.02 0.02) = 0.006% HG13 ILE 68 - HB VAL 47 8.71 +/- 3.08 3.222% * 0.0719% (0.31 1.0 0.02 0.02) = 0.005% HG LEU 74 - HB VAL 47 13.51 +/- 3.40 0.330% * 0.3176% (0.18 1.0 0.15 0.02) = 0.002% QG1 VAL 122 - HB VAL 47 17.92 +/- 5.47 1.323% * 0.0382% (0.17 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB VAL 47 14.55 +/- 3.73 0.386% * 0.0724% (0.32 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB VAL 47 13.73 +/- 3.04 0.293% * 0.0711% (0.31 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 47 11.77 +/- 3.03 0.553% * 0.0353% (0.15 1.0 0.02 0.02) = 0.000% QG1 VAL 40 - HB VAL 47 10.42 +/- 2.51 0.610% * 0.0224% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 47 14.76 +/- 2.65 0.196% * 0.0382% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 47 20.18 +/- 6.08 0.231% * 0.0248% (0.11 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 47 17.88 +/- 3.72 0.113% * 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): 9 chemical-shift based assignments, quality = 0.0862, support = 4.22, residual support = 18.0: QG2 ILE 48 - HB VAL 47 5.09 +/- 0.95 31.930% * 80.3702% (0.08 4.53 19.36) = 92.827% kept QD1 LEU 9 - HB VAL 47 13.49 +/- 4.50 9.294% * 8.4746% (0.28 0.13 0.02) = 2.849% kept HG3 LYS+ 44 - HB VAL 47 7.25 +/- 1.70 15.555% * 4.6171% (0.09 0.23 0.48) = 2.598% kept QD1 ILE 68 - HB VAL 47 7.14 +/- 2.96 22.086% * 1.1780% (0.26 0.02 0.02) = 0.941% kept QD2 LEU 9 - HB VAL 47 14.22 +/- 4.93 8.353% * 1.1780% (0.26 0.02 0.02) = 0.356% kept QG2 VAL 40 - HB VAL 47 10.23 +/- 2.45 4.693% * 0.9267% (0.20 0.02 0.02) = 0.157% kept HG LEU 74 - HB VAL 47 13.51 +/- 3.40 1.932% * 1.7520% (0.05 0.15 0.02) = 0.122% kept HG3 LYS+ 66 - HB VAL 47 11.98 +/- 2.54 2.567% * 1.2508% (0.27 0.02 0.02) = 0.116% kept QG2 ILE 101 - HB VAL 47 12.42 +/- 2.82 3.590% * 0.2525% (0.06 0.02 0.02) = 0.033% 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): 6 chemical-shift based assignments, quality = 0.0662, support = 2.69, residual support = 6.93: HN LYS+ 108 - HB3 GLU- 107 2.37 +/- 0.71 81.584% * 86.2364% (0.07 2.70 6.96) = 99.536% kept HN GLY 71 - HB3 GLU- 107 15.47 +/- 4.97 14.192% * 1.3953% (0.14 0.02 0.02) = 0.280% kept HN ALA 103 - HB2 HIS+ 14 15.42 +/- 4.07 1.193% * 4.2920% (0.44 0.02 0.02) = 0.072% HN GLY 71 - HB2 HIS+ 14 16.77 +/- 3.94 0.928% * 4.6598% (0.48 0.02 0.02) = 0.061% HN LYS+ 108 - HB2 HIS+ 14 20.18 +/- 6.08 1.033% * 2.1314% (0.22 0.02 0.02) = 0.031% HN ALA 103 - HB3 GLU- 107 12.66 +/- 2.18 1.070% * 1.2851% (0.13 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2173 (8.29, 1.93, 30.53 ppm): 24 chemical-shift based assignments, quality = 0.167, support = 0.679, residual support = 8.98: HN ASN 89 - HB3 GLN 102 8.01 +/- 2.30 14.252% * 54.4902% (0.19 0.75 12.48) = 70.733% kept HN VAL 99 - HB3 GLN 102 9.15 +/- 2.08 11.431% * 19.7959% (0.07 0.71 0.74) = 20.612% kept HN ALA 91 - HB3 GLN 102 9.44 +/- 2.62 10.331% * 1.6023% (0.21 0.02 0.02) = 1.508% kept HN ASP- 28 - HB3 GLN 102 11.95 +/- 3.61 7.526% * 1.9834% (0.26 0.02 0.02) = 1.360% kept HN ALA 91 - HB3 GLU- 109 13.37 +/- 3.40 5.704% * 1.8835% (0.25 0.02 0.02) = 0.979% kept HN ASN 89 - HB3 GLU- 109 12.14 +/- 2.64 5.339% * 1.7081% (0.22 0.02 0.02) = 0.831% kept HN ASP- 28 - HB3 GLU- 109 18.69 +/- 4.11 3.466% * 2.3314% (0.30 0.02 0.02) = 0.736% kept HN ASP- 28 - HB3 GLU- 56 12.67 +/- 3.52 6.851% * 0.8797% (0.11 0.02 0.02) = 0.549% kept HN HIS+ 8 - HB3 GLN 102 19.86 +/- 4.32 2.793% * 1.9614% (0.26 0.02 0.02) = 0.499% kept HN ASN 89 - HB3 GLU- 56 18.44 +/- 7.37 7.155% * 0.6445% (0.08 0.02 0.02) = 0.420% kept HN LEU 9 - HB3 GLN 102 18.85 +/- 4.03 1.658% * 1.8472% (0.24 0.02 0.02) = 0.279% kept HN LEU 9 - HB3 GLU- 56 19.96 +/- 6.47 3.065% * 0.8193% (0.11 0.02 0.02) = 0.229% kept HN HIS+ 8 - HB3 GLU- 109 24.78 +/- 7.52 1.075% * 2.3057% (0.30 0.02 0.02) = 0.226% kept HN GLN 16 - HB3 GLN 102 12.81 +/- 3.53 3.690% * 0.4990% (0.07 0.02 0.02) = 0.168% kept HN LEU 9 - HB3 GLU- 109 24.45 +/- 6.52 0.795% * 2.1714% (0.28 0.02 0.02) = 0.157% kept HN HIS+ 7 - HB3 GLN 102 20.34 +/- 4.12 2.069% * 0.6826% (0.09 0.02 0.02) = 0.129% kept HN HIS+ 8 - HB3 GLU- 56 20.81 +/- 6.89 1.587% * 0.8700% (0.11 0.02 0.02) = 0.126% kept HN GLN 16 - HB3 GLU- 109 17.94 +/- 3.92 1.836% * 0.5865% (0.08 0.02 0.02) = 0.098% HN HIS+ 7 - HB3 GLU- 109 25.08 +/- 7.80 1.237% * 0.8024% (0.10 0.02 0.02) = 0.090% HN VAL 99 - HB3 GLU- 109 18.62 +/- 2.85 1.191% * 0.6540% (0.09 0.02 0.02) = 0.071% HN HIS+ 7 - HB3 GLU- 56 20.86 +/- 8.03 2.212% * 0.3028% (0.04 0.02 0.02) = 0.061% HN ALA 91 - HB3 GLU- 56 20.60 +/- 6.51 0.916% * 0.7107% (0.09 0.02 0.02) = 0.059% HN VAL 99 - HB3 GLU- 56 16.07 +/- 4.18 2.317% * 0.2468% (0.03 0.02 0.02) = 0.052% HN GLN 16 - HB3 GLU- 56 18.53 +/- 5.93 1.508% * 0.2213% (0.03 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 1 structures by 0.51 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): 19 chemical-shift based assignments, quality = 0.374, support = 4.33, residual support = 10.8: HA ASN 89 - HB3 GLN 102 6.57 +/- 2.10 21.295% * 81.7122% (0.41 4.85 12.48) = 84.853% kept HA VAL 73 - HB3 GLN 102 6.86 +/- 3.23 23.881% * 11.7427% (0.18 1.61 1.19) = 13.675% kept HA PRO 59 - HB3 GLN 102 14.37 +/- 4.61 6.020% * 2.9361% (0.29 0.25 0.02) = 0.862% kept HA SER 49 - HB3 GLN 102 14.63 +/- 4.49 10.705% * 0.3650% (0.44 0.02 0.02) = 0.191% kept HA GLU- 18 - HB3 GLN 102 10.48 +/- 3.78 7.965% * 0.3641% (0.44 0.02 0.28) = 0.141% kept HA2 GLY 114 - HB3 GLN 102 13.96 +/- 4.26 8.896% * 0.1245% (0.15 0.02 0.02) = 0.054% HB3 SER 49 - HB3 GLN 102 15.65 +/- 3.98 3.391% * 0.2650% (0.32 0.02 0.02) = 0.044% HA GLU- 54 - HB3 GLN 102 17.42 +/- 6.44 2.420% * 0.3617% (0.44 0.02 0.02) = 0.043% HA LYS+ 110 - HB3 GLN 102 14.21 +/- 2.79 2.465% * 0.2789% (0.34 0.02 0.02) = 0.034% HA ALA 42 - HB3 GLN 102 16.17 +/- 3.01 1.578% * 0.2922% (0.35 0.02 0.02) = 0.022% HA LYS+ 108 - HB3 GLN 102 14.20 +/- 2.65 1.408% * 0.2214% (0.27 0.02 0.02) = 0.015% HA GLU- 12 - HB3 GLN 102 17.58 +/- 4.81 1.192% * 0.2507% (0.30 0.02 0.02) = 0.015% HA HIS+ 8 - HB3 GLN 102 19.39 +/- 3.93 0.653% * 0.3452% (0.42 0.02 0.02) = 0.011% HA GLU- 109 - HB3 GLN 102 13.27 +/- 2.64 1.914% * 0.1126% (0.14 0.02 0.02) = 0.011% HB3 HIS+ 14 - HB3 GLN 102 15.72 +/- 4.14 1.254% * 0.1370% (0.17 0.02 0.02) = 0.008% HA LYS+ 44 - HB3 GLN 102 14.12 +/- 3.28 2.581% * 0.0584% (0.07 0.02 0.02) = 0.007% HA GLU- 56 - HB3 GLN 102 16.00 +/- 4.80 1.206% * 0.0910% (0.11 0.02 0.02) = 0.005% HA ALA 11 - HB3 GLN 102 18.58 +/- 5.01 0.610% * 0.1776% (0.21 0.02 0.02) = 0.005% HA HIS+ 4 - HB3 GLN 102 19.69 +/- 4.51 0.565% * 0.1636% (0.20 0.02 0.02) = 0.005% Distance limit 4.81 A violated in 2 structures by 0.40 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): 24 chemical-shift based assignments, quality = 0.255, support = 2.73, residual support = 12.3: O HG3 GLU- 107 - HB3 GLU- 107 2.42 +/- 0.12 73.226% * 96.0286% (0.25 10.0 2.73 12.35) = 99.940% kept HG3 GLU- 107 - HB2 HIS+ 14 20.48 +/- 7.01 6.613% * 0.1955% (0.52 1.0 0.02 0.02) = 0.018% HG3 GLU- 10 - HB2 HIS+ 14 11.37 +/- 2.99 1.882% * 0.3267% (0.87 1.0 0.02 0.02) = 0.009% HB VAL 80 - HB3 GLU- 107 15.01 +/- 5.54 6.227% * 0.0960% (0.25 1.0 0.02 0.02) = 0.008% HG3 GLU- 109 - HB3 GLU- 107 7.48 +/- 1.31 4.197% * 0.0697% (0.19 1.0 0.02 0.02) = 0.004% HG3 GLU- 75 - HB2 HIS+ 14 17.54 +/- 4.99 0.768% * 0.3423% (0.91 1.0 0.02 0.02) = 0.004% HG3 GLU- 75 - HB3 GLU- 107 14.94 +/- 4.58 1.348% * 0.1681% (0.45 1.0 0.02 0.02) = 0.003% HG2 GLU- 56 - HB2 HIS+ 14 20.49 +/- 7.15 0.388% * 0.3188% (0.85 1.0 0.02 0.02) = 0.002% HG3 MET 118 - HB3 GLU- 107 18.91 +/- 5.09 0.797% * 0.1296% (0.34 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HB2 HIS+ 14 13.53 +/- 1.51 0.493% * 0.2095% (0.56 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HB2 HIS+ 14 22.20 +/- 6.39 0.371% * 0.2640% (0.70 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HB2 HIS+ 14 19.74 +/- 6.34 0.386% * 0.1817% (0.48 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HB3 GLU- 107 15.30 +/- 5.42 0.682% * 0.1029% (0.27 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HB3 GLU- 107 24.70 +/- 7.97 0.389% * 0.1604% (0.43 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB2 HIS+ 14 23.19 +/- 6.97 0.180% * 0.2996% (0.79 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 HIS+ 14 18.67 +/- 5.73 0.370% * 0.1342% (0.36 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HB2 HIS+ 14 21.13 +/- 5.30 0.313% * 0.1420% (0.38 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 GLU- 107 27.53 +/- 6.48 0.285% * 0.1471% (0.39 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HB3 GLU- 107 24.54 +/- 7.18 0.183% * 0.1566% (0.42 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB2 HIS+ 14 21.59 +/- 3.37 0.136% * 0.1955% (0.52 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 107 23.85 +/- 4.66 0.252% * 0.0892% (0.24 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB2 HIS+ 14 25.10 +/- 9.25 0.153% * 0.1178% (0.31 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 107 22.35 +/- 4.84 0.182% * 0.0659% (0.17 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 107 23.15 +/- 7.61 0.179% * 0.0579% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2212 (2.22, 1.92, 30.53 ppm): 45 chemical-shift based assignments, quality = 0.111, support = 2.56, residual support = 22.0: O HG3 GLU- 109 - HB3 GLU- 109 2.68 +/- 0.28 30.948% * 66.4379% (0.12 10.0 3.09 26.29) = 74.842% kept O HG2 GLU- 56 - HB3 GLU- 56 2.48 +/- 0.27 37.867% * 17.6783% (0.07 10.0 1.00 9.27) = 24.367% kept HG3 GLU- 18 - HB3 GLN 102 10.85 +/- 3.95 1.491% * 8.4334% (0.43 1.0 0.73 0.28) = 0.458% kept HA1 GLY 58 - HB3 GLU- 56 7.31 +/- 0.91 1.749% * 4.0191% (0.05 1.0 2.79 9.53) = 0.256% kept HG3 GLU- 54 - HB3 GLU- 56 6.68 +/- 1.82 5.902% * 0.0384% (0.07 1.0 0.02 0.33) = 0.008% HB2 GLU- 50 - HB3 GLN 102 13.98 +/- 3.99 0.790% * 0.2239% (0.42 1.0 0.02 0.02) = 0.006% HG3 GLU- 75 - HB3 GLN 102 10.24 +/- 2.09 0.946% * 0.1773% (0.33 1.0 0.02 0.13) = 0.006% HG3 MET 118 - HB3 GLN 102 14.17 +/- 4.60 0.546% * 0.2299% (0.43 1.0 0.02 0.02) = 0.005% HA1 GLY 58 - HB3 GLN 102 13.04 +/- 4.37 1.478% * 0.0848% (0.16 1.0 0.02 0.02) = 0.005% HG3 GLU- 54 - HB3 GLN 102 16.53 +/- 6.63 1.042% * 0.1129% (0.21 1.0 0.02 0.02) = 0.004% HB3 PRO 52 - HB3 GLU- 56 9.47 +/- 2.43 1.444% * 0.0746% (0.14 1.0 0.02 0.02) = 0.004% HG3 GLU- 75 - HB3 GLU- 109 16.71 +/- 4.94 1.864% * 0.0566% (0.11 1.0 0.02 0.02) = 0.004% HB2 GLU- 50 - HB3 GLU- 56 9.83 +/- 2.81 1.126% * 0.0761% (0.14 1.0 0.02 0.55) = 0.003% HG3 MET 126 - HB3 GLN 102 20.06 +/- 9.03 0.436% * 0.1938% (0.36 1.0 0.02 0.50) = 0.003% HG2 GLU- 56 - HB3 GLN 102 16.67 +/- 5.53 0.810% * 0.1040% (0.20 1.0 0.02 0.02) = 0.003% HG3 GLU- 109 - HB3 GLN 102 14.06 +/- 2.80 0.322% * 0.2081% (0.39 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HB3 GLU- 109 14.31 +/- 5.93 0.905% * 0.0734% (0.14 1.0 0.02 0.02) = 0.002% HG3 GLU- 107 - HB3 GLN 102 14.04 +/- 1.86 0.263% * 0.2274% (0.43 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HB3 GLU- 56 18.53 +/- 6.44 0.712% * 0.0782% (0.15 1.0 0.02 0.02) = 0.002% HG3 MET 118 - HB3 GLU- 56 24.41 +/- 7.45 0.708% * 0.0782% (0.15 1.0 0.02 0.02) = 0.002% HG3 GLU- 107 - HB3 GLU- 109 9.49 +/- 1.03 0.691% * 0.0726% (0.14 1.0 0.02 0.02) = 0.002% HB2 LYS+ 113 - HB3 GLU- 109 10.08 +/- 2.51 1.720% * 0.0253% (0.05 1.0 0.02 0.02) = 0.002% HB2 GLU- 50 - HB3 GLU- 109 21.83 +/- 6.03 0.520% * 0.0715% (0.13 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 GLN 102 18.80 +/- 4.81 0.166% * 0.2195% (0.41 1.0 0.02 0.02) = 0.001% HB2 LYS+ 113 - HB3 GLN 102 15.05 +/- 3.67 0.419% * 0.0791% (0.15 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 GLU- 109 25.75 +/- 7.46 0.453% * 0.0701% (0.13 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HB3 GLU- 109 23.66 +/- 8.57 0.673% * 0.0361% (0.07 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HB3 GLN 102 19.19 +/- 5.06 0.214% * 0.1129% (0.21 1.0 0.02 0.02) = 0.001% HG2 MET 126 - HB3 GLN 102 20.46 +/- 8.77 0.386% * 0.0459% (0.09 1.0 0.02 0.50) = 0.001% HG3 MET 118 - HB3 GLU- 109 16.41 +/- 4.16 0.218% * 0.0734% (0.14 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 GLU- 109 20.90 +/- 5.64 0.562% * 0.0271% (0.05 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HB3 GLU- 56 23.83 +/- 7.28 0.201% * 0.0707% (0.13 1.0 0.02 0.02) = 0.001% HB VAL 80 - HB3 GLN 102 13.61 +/- 2.52 0.367% * 0.0358% (0.07 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 109 23.18 +/- 7.50 0.386% * 0.0332% (0.06 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 109 22.98 +/- 6.95 0.168% * 0.0619% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 GLU- 56 20.81 +/- 5.45 0.134% * 0.0603% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 56 21.28 +/- 6.89 0.188% * 0.0384% (0.07 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 56 28.26 +/-11.49 0.109% * 0.0659% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 56 25.41 +/- 6.93 0.077% * 0.0773% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 109 24.14 +/- 6.98 0.142% * 0.0361% (0.07 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 GLU- 56 23.93 +/- 7.77 0.176% * 0.0269% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 109 16.48 +/- 5.67 0.396% * 0.0114% (0.02 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 109 23.06 +/- 6.51 0.127% * 0.0147% (0.03 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 56 28.76 +/-11.22 0.085% * 0.0156% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 56 24.23 +/- 6.17 0.071% * 0.0122% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2222 (1.97, 2.01, 30.52 ppm): 18 chemical-shift based assignments, quality = 0.442, support = 1.75, residual support = 4.2: HB2 LYS+ 108 - HB3 GLU- 107 3.56 +/- 0.80 51.973% * 15.9177% (0.22 1.00 2.37 6.96) = 50.299% kept HB VAL 13 - HB2 HIS+ 14 4.92 +/- 1.07 27.422% * 26.4434% (0.70 1.00 1.22 1.58) = 44.088% kept T HG3 PRO 104 - HB3 GLU- 107 11.75 +/- 1.57 1.483% * 44.2580% (0.42 10.00 0.34 0.02) = 3.990% kept HB3 GLU- 109 - HB3 GLU- 107 8.35 +/- 0.90 4.005% * 4.8826% (0.39 1.00 0.41 0.02) = 1.189% kept T HG3 PRO 104 - HB2 HIS+ 14 15.66 +/- 2.97 0.695% * 5.3547% (0.87 10.00 0.02 0.02) = 0.226% kept HB VAL 13 - HB3 GLU- 107 20.36 +/- 7.52 3.500% * 0.2113% (0.34 1.00 0.02 0.02) = 0.045% HB VAL 122 - HB2 HIS+ 14 22.86 +/- 7.71 1.361% * 0.4728% (0.77 1.00 0.02 0.02) = 0.039% HB2 LYS+ 108 - HB2 HIS+ 14 20.87 +/- 6.69 1.235% * 0.2755% (0.45 1.00 0.02 0.02) = 0.021% HG3 PRO 116 - HB2 HIS+ 14 19.29 +/- 5.08 0.809% * 0.4110% (0.67 1.00 0.02 0.02) = 0.020% HG3 PRO 116 - HB3 GLU- 107 14.96 +/- 4.03 1.627% * 0.2008% (0.33 1.00 0.02 0.02) = 0.020% HB3 GLU- 109 - HB2 HIS+ 14 20.29 +/- 4.76 0.496% * 0.4910% (0.80 1.00 0.02 0.02) = 0.015% HG3 PRO 31 - HB2 HIS+ 14 15.39 +/- 2.69 0.833% * 0.2327% (0.38 1.00 0.02 0.02) = 0.012% HB VAL 122 - HB3 GLU- 107 19.77 +/- 5.88 0.734% * 0.2310% (0.37 1.00 0.02 0.02) = 0.010% HB2 GLU- 75 - HB2 HIS+ 14 17.26 +/- 4.89 0.985% * 0.1260% (0.20 1.00 0.02 0.02) = 0.008% HG3 PRO 31 - HB3 GLU- 107 17.27 +/- 3.37 0.723% * 0.1137% (0.18 1.00 0.02 0.02) = 0.005% HB2 GLU- 75 - HB3 GLU- 107 14.75 +/- 4.38 1.333% * 0.0616% (0.10 1.00 0.02 0.02) = 0.005% HB3 LYS+ 55 - HB2 HIS+ 14 21.09 +/- 5.37 0.367% * 0.2124% (0.34 1.00 0.02 0.02) = 0.005% HB3 LYS+ 55 - HB3 GLU- 107 24.12 +/- 7.02 0.419% * 0.1038% (0.17 1.00 0.02 0.02) = 0.003% Distance limit 2.87 A violated in 0 structures by 0.33 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 = 0.386, support = 0.02, residual support = 0.02: HN LYS+ 66 - HD3 LYS+ 63 9.54 +/- 1.76 70.357% * 52.8303% (0.40 0.02 0.02) = 72.665% kept HN GLU- 54 - HD3 LYS+ 63 15.79 +/- 5.23 29.643% * 47.1697% (0.36 0.02 0.02) = 27.335% kept Distance limit 5.50 A violated in 15 structures by 3.36 A, eliminated. Peak unassigned. Peak 2245 (8.44, 1.90, 30.28 ppm): 16 chemical-shift based assignments, quality = 0.0548, support = 3.65, residual support = 36.1: O HN GLU- 75 - HB2 GLU- 75 3.38 +/- 0.40 55.717% * 80.0341% (0.05 10.0 3.60 36.94) = 93.311% kept HN LEU 74 - HB2 GLU- 75 5.46 +/- 0.92 18.327% * 17.0779% (0.05 1.0 4.45 24.80) = 6.549% kept HN ARG+ 53 - HD3 LYS+ 63 16.03 +/- 5.25 12.513% * 0.4247% (0.29 1.0 0.02 0.02) = 0.111% kept HN CYS 123 - HB2 GLU- 75 15.44 +/- 6.49 3.068% * 0.0800% (0.05 1.0 0.02 0.02) = 0.005% HN HIS+ 6 - HD3 LYS+ 63 25.21 +/- 7.70 0.801% * 0.2772% (0.19 1.0 0.02 0.02) = 0.005% HN GLU- 75 - HD3 LYS+ 63 21.80 +/- 4.45 0.410% * 0.4090% (0.28 1.0 0.02 0.02) = 0.004% HN LEU 74 - HD3 LYS+ 63 21.05 +/- 3.51 0.362% * 0.3921% (0.27 1.0 0.02 0.02) = 0.003% HN HIS+ 14 - HB2 GLU- 75 16.46 +/- 4.25 2.179% * 0.0581% (0.04 1.0 0.02 0.02) = 0.003% HN CYS 123 - HD3 LYS+ 63 28.42 +/- 6.93 0.304% * 0.4090% (0.28 1.0 0.02 0.02) = 0.003% HN GLU- 107 - HB2 GLU- 75 12.90 +/- 4.01 4.270% * 0.0266% (0.02 1.0 0.02 0.02) = 0.002% HN HIS+ 14 - HD3 LYS+ 63 24.84 +/- 4.39 0.218% * 0.2970% (0.20 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HD3 LYS+ 63 26.52 +/- 4.59 0.179% * 0.2013% (0.14 1.0 0.02 0.02) = 0.001% HN ARG+ 53 - HB2 GLU- 75 20.92 +/- 4.04 0.402% * 0.0831% (0.06 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HB2 GLU- 75 17.75 +/- 3.62 0.680% * 0.0394% (0.03 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HD3 LYS+ 63 26.04 +/- 3.93 0.183% * 0.1361% (0.09 1.0 0.02 0.02) = 0.001% HN HIS+ 6 - HB2 GLU- 75 22.48 +/- 5.13 0.387% * 0.0542% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.23 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 = 0.591, support = 3.31, residual support = 17.3: HG LEU 74 - HD3 LYS+ 20 6.98 +/- 2.23 38.321% * 66.8159% (0.67 1.00 3.88 21.53) = 79.533% kept HG13 ILE 100 - HD3 LYS+ 20 6.67 +/- 3.84 42.352% * 10.8602% (0.30 1.00 1.41 1.27) = 14.287% kept T HG LEU 74 - HD3 LYS+ 113 16.25 +/- 3.64 8.908% * 22.2638% (0.26 10.00 0.33 0.02) = 6.160% kept HG13 ILE 100 - HD3 LYS+ 113 18.39 +/- 5.30 10.419% * 0.0601% (0.12 1.00 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 3 structures by 0.46 A, kept. Peak 2267 (1.04, 1.40, 29.97 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 3.46, residual support = 18.3: HG LEU 74 - HD3 LYS+ 20 6.98 +/- 2.23 38.321% * 79.0093% (0.90 1.00 3.88 21.53) = 83.962% kept HG13 ILE 100 - HD3 LYS+ 20 6.67 +/- 3.84 42.352% * 11.7006% (0.37 1.00 1.41 1.27) = 13.742% kept T HG LEU 74 - HD3 LYS+ 113 16.25 +/- 3.64 8.908% * 9.2673% (0.12 10.00 0.33 0.02) = 2.289% kept HG13 ILE 100 - HD3 LYS+ 113 18.39 +/- 5.30 10.419% * 0.0228% (0.05 1.00 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 3 structures by 0.46 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): 2 chemical-shift based assignments, quality = 0.542, support = 1.52, residual support = 6.27: HN TRP 51 - HB2 HIS+ 4 16.24 +/-10.88 50.546% * 76.9524% (0.63 1.58 6.27) = 77.337% kept HH2 TRP 51 - HB2 HIS+ 4 15.20 +/- 9.25 49.454% * 23.0476% (0.23 1.31 6.27) = 22.663% kept Distance limit 5.50 A violated in 11 structures by 8.48 A, kept. Peak 2272 (7.21, 3.03, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.854, support = 4.5, residual support = 60.9: O HN TRP 51 - HB2 TRP 51 3.15 +/- 0.53 90.347% * 90.5422% (0.86 10.0 4.51 60.87) = 98.896% kept HH2 TRP 51 - HB2 TRP 51 6.88 +/- 0.38 9.653% * 9.4578% (0.59 1.0 3.03 60.87) = 1.104% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2273 (3.70, 3.70, 29.47 ppm): 1 diagonal assignment: HB2 HIS+ 4 - HB2 HIS+ 4 (0.97) kept Peak 2274 (3.70, 3.04, 29.47 ppm): 6 chemical-shift based assignments, quality = 0.592, support = 2.84, residual support = 7.34: HD2 PRO 52 - HB2 TRP 51 3.41 +/- 1.14 44.464% * 33.7299% (0.41 3.82 10.30) = 49.911% kept HB2 HIS+ 4 - HB2 TRP 51 16.12 +/-11.74 25.577% * 31.3268% (0.78 1.87 6.27) = 26.665% kept HA ILE 48 - HB2 TRP 51 7.90 +/- 2.95 21.896% * 31.3570% (0.77 1.88 2.32) = 22.849% kept HA ASN 89 - HB2 TRP 51 17.15 +/- 4.01 5.016% * 3.3972% (0.57 0.28 0.02) = 0.567% kept HA SER 27 - HB2 TRP 51 10.93 +/- 2.68 2.651% * 0.0747% (0.17 0.02 0.02) = 0.007% HA LYS+ 81 - HB2 TRP 51 23.78 +/- 5.43 0.395% * 0.1144% (0.27 0.02 0.02) = 0.002% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2275 (3.04, 3.70, 29.49 ppm): 3 chemical-shift based assignments, quality = 0.513, support = 1.8, residual support = 6.02: T HB2 TRP 51 - HB2 HIS+ 4 16.12 +/-11.74 35.527% * 92.9136% (0.51 10.00 1.87 6.27) = 93.771% kept HB3 HIS+ 8 - HB2 HIS+ 4 8.88 +/- 3.26 44.272% * 3.1627% (0.55 1.00 0.59 2.87) = 3.978% kept HA1 GLY 58 - HB2 HIS+ 4 17.13 +/- 9.71 20.202% * 3.9237% (0.38 1.00 1.08 0.95) = 2.252% kept Distance limit 5.31 A violated in 7 structures by 1.85 A, kept. Peak 2276 (2.89, 1.57, 29.33 ppm): 6 chemical-shift based assignments, quality = 0.0214, support = 0.998, residual support = 22.1: O T HE3 LYS+ 60 - HD3 LYS+ 60 2.60 +/- 0.23 87.516% * 65.7761% (0.02 10.0 10.00 1.00 22.62) = 97.705% kept HA1 GLY 58 - HD3 LYS+ 60 7.26 +/- 1.40 6.545% * 16.3056% (0.09 1.0 1.00 1.09 0.02) = 1.811% kept HA1 GLY 58 - HD3 LYS+ 32 14.07 +/- 3.89 1.325% * 7.7771% (0.12 1.0 1.00 0.39 0.65) = 0.175% kept HB2 HIS+ 98 - HD3 LYS+ 60 14.35 +/- 4.78 1.854% * 5.4689% (0.13 1.0 1.00 0.26 0.02) = 0.172% kept HB2 HIS+ 98 - HD3 LYS+ 32 13.67 +/- 3.53 1.939% * 3.7973% (0.17 1.0 1.00 0.13 0.02) = 0.125% kept T HE3 LYS+ 60 - HD3 LYS+ 32 15.21 +/- 3.84 0.822% * 0.8750% (0.03 1.0 10.00 0.02 0.02) = 0.012% Distance limit 5.50 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 = 3.76, residual support = 29.6: O HN GLU- 50 - HB3 GLU- 50 3.48 +/- 0.56 86.775% * 99.1634% (0.41 10.0 3.76 29.56) = 99.969% kept HN ALA 103 - HB3 GLU- 50 14.05 +/- 4.21 7.957% * 0.1931% (0.80 1.0 0.02 0.02) = 0.018% HN GLU- 109 - HB3 GLU- 50 23.37 +/- 5.51 2.145% * 0.2227% (0.92 1.0 0.02 0.02) = 0.006% HN LYS+ 108 - HB3 GLU- 50 23.61 +/- 4.97 1.872% * 0.2364% (0.98 1.0 0.02 0.02) = 0.005% HN GLY 71 - HB3 GLU- 50 18.34 +/- 3.70 1.251% * 0.1843% (0.76 1.0 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2283 (8.23, 2.04, 29.25 ppm): 24 chemical-shift based assignments, quality = 0.536, support = 5.31, residual support = 31.9: O HN GLU- 45 - HB3 GLU- 45 3.13 +/- 0.46 38.230% * 44.2130% (0.54 10.0 5.45 32.69) = 52.152% kept O HN GLU- 45 - HB2 GLU- 45 3.27 +/- 0.48 33.910% * 43.0675% (0.52 10.0 5.38 32.69) = 45.061% kept HN SER 49 - HB3 GLU- 45 6.35 +/- 1.51 7.836% * 6.2848% (0.81 1.0 1.87 2.87) = 1.519% kept HN SER 49 - HB2 GLU- 45 6.24 +/- 1.38 7.419% * 5.3596% (0.79 1.0 1.64 2.87) = 1.227% kept HN LEU 67 - HB2 GLU- 45 9.59 +/- 3.03 3.881% * 0.2239% (0.59 1.0 0.09 0.02) = 0.027% HN LEU 67 - HB3 GLU- 45 9.35 +/- 2.49 2.636% * 0.0501% (0.61 1.0 0.02 0.02) = 0.004% HN GLY 58 - HB3 GLU- 45 12.24 +/- 2.49 0.974% * 0.0584% (0.71 1.0 0.02 0.02) = 0.002% HN GLY 58 - HB2 GLU- 45 12.34 +/- 2.19 0.992% * 0.0569% (0.69 1.0 0.02 0.02) = 0.002% HN VAL 105 - HB2 GLU- 45 17.61 +/- 4.58 0.742% * 0.0593% (0.72 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 GLU- 45 17.42 +/- 4.34 0.518% * 0.0609% (0.74 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 GLU- 45 18.17 +/- 3.96 0.280% * 0.0632% (0.77 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB2 GLU- 45 18.41 +/- 4.00 0.253% * 0.0616% (0.75 1.0 0.02 0.02) = 0.000% HN ALA 11 - HB2 GLU- 45 20.62 +/- 4.54 0.251% * 0.0488% (0.59 1.0 0.02 0.02) = 0.000% HN MET 118 - HB3 GLU- 45 20.05 +/- 4.72 0.226% * 0.0529% (0.64 1.0 0.02 0.02) = 0.000% HN ALA 11 - HB3 GLU- 45 20.80 +/- 4.37 0.210% * 0.0501% (0.61 1.0 0.02 0.02) = 0.000% HN MET 118 - HB2 GLU- 45 20.49 +/- 4.34 0.177% * 0.0516% (0.62 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 GLU- 45 23.59 +/- 4.15 0.139% * 0.0501% (0.61 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB2 GLU- 45 21.55 +/- 4.17 0.163% * 0.0402% (0.49 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB3 GLU- 45 21.70 +/- 4.03 0.150% * 0.0413% (0.50 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 GLU- 45 23.83 +/- 4.24 0.124% * 0.0488% (0.59 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 GLU- 45 19.04 +/- 4.53 0.224% * 0.0162% (0.20 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 45 19.67 +/- 4.12 0.256% * 0.0124% (0.15 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 45 19.40 +/- 4.29 0.193% * 0.0158% (0.19 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 45 19.48 +/- 3.67 0.217% * 0.0128% (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 = 0.0197, support = 0.02, residual support = 0.02: HN ARG+ 84 - HD3 LYS+ 108 13.89 +/- 4.53 27.813% * 19.4603% (0.02 0.02 0.02) = 35.535% kept QD PHE 34 - HD3 LYS+ 108 16.56 +/- 3.58 16.745% * 19.0749% (0.02 0.02 0.02) = 20.970% kept QE PHE 34 - HD3 LYS+ 108 15.61 +/- 2.90 18.242% * 11.8032% (0.01 0.02 0.02) = 14.136% kept HZ PHE 34 - HD3 LYS+ 108 17.28 +/- 2.93 13.321% * 11.8032% (0.01 0.02 0.02) = 10.323% kept HN VAL 47 - HD3 LYS+ 108 22.44 +/- 4.62 7.031% * 19.4171% (0.02 0.02 0.02) = 8.963% kept HZ2 TRP 51 - HD3 LYS+ 108 21.32 +/- 5.04 8.054% * 11.8032% (0.01 0.02 0.02) = 6.241% kept HN ILE 48 - HD3 LYS+ 108 21.76 +/- 4.07 8.795% * 6.6381% (0.01 0.02 0.02) = 3.833% kept Distance limit 5.50 A violated in 19 structures by 5.09 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 = 2.2, residual support = 29.6: O HA GLU- 50 - HB3 GLU- 50 2.44 +/- 0.26 87.700% * 99.2001% (0.74 10.0 2.20 29.56) = 99.986% kept HA ALA 103 - HB3 GLU- 50 14.53 +/- 4.68 4.689% * 0.1067% (0.80 1.0 0.02 0.02) = 0.006% HA VAL 99 - HB3 GLU- 50 13.70 +/- 3.09 3.455% * 0.0845% (0.63 1.0 0.02 0.02) = 0.003% HA ILE 101 - HB3 GLU- 50 13.74 +/- 2.92 0.977% * 0.1096% (0.82 1.0 0.02 0.02) = 0.001% HA ILE 100 - HB3 GLU- 50 13.32 +/- 3.29 0.969% * 0.1104% (0.82 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HB3 GLU- 50 14.60 +/- 2.88 0.575% * 0.1084% (0.81 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB3 GLU- 50 16.10 +/- 3.68 0.720% * 0.0721% (0.54 1.0 0.02 0.02) = 0.001% HA PRO 86 - HB3 GLU- 50 19.22 +/- 3.81 0.312% * 0.1104% (0.82 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB3 GLU- 50 17.54 +/- 3.38 0.360% * 0.0701% (0.52 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 50 20.35 +/- 3.66 0.242% * 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): 16 chemical-shift based assignments, quality = 0.703, support = 0.284, residual support = 0.02: HA VAL 65 - HB3 MET 126 23.30 +/-10.24 9.444% * 54.3045% (0.73 0.41 0.02) = 64.379% kept HA SER 85 - HB3 MET 126 19.68 +/- 5.85 5.450% * 13.8393% (0.75 0.10 0.02) = 9.468% kept HA ARG+ 84 - HB3 MET 126 18.90 +/- 6.40 7.599% * 9.7501% (0.71 0.08 0.02) = 9.301% kept HA GLU- 75 - HB3 MET 126 17.08 +/- 7.80 10.686% * 1.8119% (0.50 0.02 0.02) = 2.431% kept HA PRO 52 - HB3 MET 126 27.45 +/-10.47 6.901% * 2.7454% (0.75 0.02 0.02) = 2.378% kept HA VAL 73 - HB3 MET 126 17.21 +/- 7.84 10.096% * 1.8589% (0.51 0.02 0.02) = 2.356% kept HA ALA 91 - HB3 MET 126 21.58 +/- 8.41 5.614% * 2.7761% (0.76 0.02 0.02) = 1.956% kept HA LEU 90 - HB3 MET 126 21.35 +/- 8.29 7.027% * 1.8119% (0.50 0.02 0.02) = 1.598% kept HA ASN 89 - HB3 MET 126 19.93 +/- 7.39 4.945% * 2.4717% (0.68 0.02 0.02) = 1.534% kept HA THR 106 - HB3 MET 126 20.56 +/- 6.58 5.198% * 2.2427% (0.62 0.02 0.02) = 1.464% kept HD3 PRO 59 - HB3 MET 126 25.84 +/- 9.50 2.971% * 2.7454% (0.75 0.02 0.02) = 1.024% kept HA2 GLY 114 - HB3 MET 126 22.02 +/- 8.40 7.301% * 0.8645% (0.24 0.02 0.02) = 0.792% kept HA GLU- 56 - HB3 MET 126 26.86 +/-10.31 2.958% * 1.1515% (0.32 0.02 0.02) = 0.428% kept HA PRO 104 - HB3 MET 126 20.20 +/- 7.12 4.973% * 0.6236% (0.17 0.02 0.02) = 0.389% kept HA LYS+ 108 - HB3 MET 126 23.24 +/- 6.91 6.231% * 0.3791% (0.10 0.02 0.02) = 0.297% kept HA HIS+ 4 - HB3 MET 126 29.41 +/- 6.53 2.605% * 0.6236% (0.17 0.02 0.02) = 0.204% kept Distance limit 5.50 A violated in 14 structures by 5.29 A, kept. Not enough total support, support cutoff is 0.48 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 = 42.9: O T HE3 LYS+ 72 - HD3 LYS+ 72 2.77 +/- 0.27 84.266% * 96.7341% (0.32 10.0 10.00 1.31 42.93) = 99.946% kept T HE3 LYS+ 81 - HD3 LYS+ 72 17.79 +/- 5.21 1.682% * 1.0001% (0.34 1.0 10.00 0.02 0.02) = 0.021% T HE3 LYS+ 108 - HD3 LYS+ 72 16.63 +/- 4.90 1.659% * 0.9482% (0.32 1.0 10.00 0.02 0.02) = 0.019% T HE3 LYS+ 117 - HD3 LYS+ 72 19.54 +/- 4.35 0.516% * 0.9482% (0.32 1.0 10.00 0.02 0.02) = 0.006% HB3 HIS+ 98 - HD3 LYS+ 72 11.14 +/- 3.37 6.149% * 0.0527% (0.18 1.0 1.00 0.02 0.02) = 0.004% T HA1 GLY 58 - HD3 LYS+ 72 16.97 +/- 3.58 0.765% * 0.2713% (0.09 1.0 10.00 0.02 0.02) = 0.003% HD3 PRO 35 - HD3 LYS+ 72 15.44 +/- 4.97 4.509% * 0.0176% (0.06 1.0 1.00 0.02 0.02) = 0.001% HD2 ARG+ 53 - HD3 LYS+ 72 21.35 +/- 4.35 0.454% * 0.0279% (0.09 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 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 = 0.461, support = 0.02, residual support = 0.02: T HE2 LYS+ 117 - HB3 MET 126 20.98 +/- 6.77 18.965% * 33.8732% (0.46 10.00 0.02 0.02) = 40.475% kept T HE3 LYS+ 113 - HB3 MET 126 24.44 +/- 8.71 15.983% * 36.1280% (0.50 10.00 0.02 0.02) = 36.381% kept T HE3 LYS+ 55 - HB3 MET 126 28.39 +/-10.45 9.064% * 19.0500% (0.26 10.00 0.02 0.02) = 10.879% kept HB2 PHE 21 - HB3 MET 126 21.23 +/- 8.81 15.892% * 5.1554% (0.71 1.00 0.02 0.02) = 5.162% kept HB3 ASN 76 - HB3 MET 126 16.86 +/- 7.75 29.666% * 2.7184% (0.37 1.00 0.02 0.02) = 5.081% kept HA1 GLY 58 - HB3 MET 126 24.58 +/- 9.89 10.430% * 3.0751% (0.42 1.00 0.02 0.02) = 2.021% kept Distance limit 4.63 A violated in 18 structures by 8.02 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): 4 chemical-shift based assignments, quality = 0.661, support = 1.63, residual support = 1.86: HA1 GLY 58 - HB2 GLU- 50 6.95 +/- 3.61 48.039% * 44.7929% (0.63 1.91 2.64) = 60.992% kept HG3 GLU- 45 - HB2 GLU- 50 10.75 +/- 2.35 27.006% * 37.7965% (0.77 1.31 0.64) = 28.932% kept HG2 GLU- 45 - HB2 GLU- 50 11.28 +/- 2.36 20.626% * 17.1894% (0.54 0.85 0.64) = 10.049% kept HB2 MET 1 - HB2 GLU- 50 22.64 +/- 8.02 4.330% * 0.2212% (0.30 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 7 structures by 1.27 A, kept. Peak 2316 (2.45, 2.04, 29.30 ppm): 15 chemical-shift based assignments, quality = 0.632, support = 3.26, residual support = 32.7: O HG3 GLU- 45 - HB3 GLU- 45 2.80 +/- 0.21 20.838% * 33.7196% (0.81 10.0 3.88 32.69) = 30.086% kept O HG3 GLU- 45 - HB2 GLU- 45 2.73 +/- 0.28 23.698% * 29.0507% (0.71 10.0 1.96 32.69) = 29.477% kept O HG2 GLU- 45 - HB3 GLU- 45 2.54 +/- 0.29 29.105% * 19.7815% (0.47 10.0 3.69 32.69) = 24.652% kept O HG2 GLU- 45 - HB2 GLU- 45 2.79 +/- 0.22 21.248% * 17.3483% (0.41 10.0 3.80 32.69) = 15.783% kept HA1 GLY 58 - HB3 GLU- 45 11.80 +/- 2.74 0.535% * 0.0301% (0.72 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 GLU- 45 11.95 +/- 2.43 0.405% * 0.0264% (0.63 1.0 0.02 0.02) = 0.000% HB2 MET 1 - HB2 GLU- 45 22.16 +/- 9.30 1.184% * 0.0082% (0.20 1.0 0.02 0.02) = 0.000% HB2 MET 1 - HB3 GLU- 45 22.44 +/- 9.08 0.831% * 0.0094% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 40 - HB3 GLU- 45 10.58 +/- 1.58 0.459% * 0.0066% (0.16 1.0 0.02 0.02) = 0.000% HB VAL 40 - HB2 GLU- 45 10.90 +/- 1.70 0.465% * 0.0058% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 45 - HB3 GLU- 10 20.17 +/- 4.41 0.133% * 0.0045% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 10 19.19 +/- 5.90 0.142% * 0.0041% (0.10 1.0 0.02 0.02) = 0.000% HB VAL 40 - HB3 GLU- 10 19.47 +/- 6.81 0.495% * 0.0009% (0.02 1.0 0.02 0.02) = 0.000% HG2 GLU- 45 - HB3 GLU- 10 20.37 +/- 4.66 0.152% * 0.0027% (0.06 1.0 0.02 0.02) = 0.000% HB2 MET 1 - HB3 GLU- 10 15.38 +/- 4.29 0.309% * 0.0013% (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 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): 14 chemical-shift based assignments, quality = 0.56, support = 0.02, residual support = 0.248: HB2 GLU- 45 - HB2 GLU- 50 10.06 +/- 2.60 13.988% * 7.1137% (0.75 1.00 0.02 0.64) = 19.406% kept T HB3 GLU- 107 - HB2 GLU- 50 23.85 +/- 4.66 2.011% * 46.9483% (0.49 10.00 0.02 0.02) = 18.411% kept HB VAL 62 - HB2 GLU- 50 11.22 +/- 2.29 10.261% * 7.0039% (0.74 1.00 0.02 0.02) = 14.016% kept HB3 GLU- 45 - HB2 GLU- 50 10.22 +/- 2.55 12.944% * 3.5325% (0.37 1.00 0.02 0.64) = 8.917% kept HG3 ARG+ 53 - HB2 GLU- 50 10.05 +/- 1.75 15.245% * 2.7238% (0.29 1.00 0.02 0.42) = 8.098% kept HG3 PRO 86 - HB2 GLU- 50 17.21 +/- 3.97 5.300% * 7.0039% (0.74 1.00 0.02 0.02) = 7.240% kept HB3 GLU- 75 - HB2 GLU- 50 17.32 +/- 4.40 6.173% * 5.0476% (0.53 1.00 0.02 0.02) = 6.077% kept HB3 LYS+ 110 - HB2 GLU- 50 21.60 +/- 6.36 4.500% * 5.8113% (0.61 1.00 0.02 0.02) = 5.100% kept HB3 GLU- 10 - HB2 GLU- 50 19.73 +/- 4.59 2.768% * 7.2413% (0.76 1.00 0.02 0.02) = 3.909% kept HB2 LYS+ 44 - HB2 GLU- 50 11.89 +/- 2.30 8.517% * 2.0178% (0.21 1.00 0.02 0.61) = 3.352% kept HB3 PRO 31 - HB2 GLU- 50 13.35 +/- 2.60 7.622% * 2.0178% (0.21 1.00 0.02 0.02) = 3.000% kept HB2 PRO 112 - HB2 GLU- 50 20.96 +/- 5.96 3.944% * 1.4362% (0.15 1.00 0.02 0.02) = 1.105% kept HG2 PRO 116 - HB2 GLU- 50 18.39 +/- 4.48 3.663% * 0.9822% (0.10 1.00 0.02 0.02) = 0.702% kept HB3 PRO 112 - HB2 GLU- 50 21.20 +/- 5.89 3.065% * 1.1198% (0.12 1.00 0.02 0.02) = 0.669% kept Distance limit 5.01 A violated in 14 structures by 2.04 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. 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): 9 chemical-shift based assignments, quality = 0.333, support = 2.8, residual support = 42.9: O HG3 LYS+ 72 - HD3 LYS+ 72 2.83 +/- 0.23 46.377% * 51.4083% (0.34 10.0 2.71 42.93) = 55.935% kept O HB2 LYS+ 72 - HD3 LYS+ 72 3.12 +/- 0.58 38.790% * 48.4145% (0.32 10.0 2.91 42.93) = 44.060% kept QB ALA 70 - HD3 LYS+ 72 6.27 +/- 1.74 8.398% * 0.0081% (0.05 1.0 0.02 2.13) = 0.002% HG LEU 43 - HD3 LYS+ 72 13.01 +/- 2.40 0.924% * 0.0496% (0.33 1.0 0.02 0.02) = 0.001% HG LEU 9 - HD3 LYS+ 72 19.68 +/- 6.51 1.020% * 0.0360% (0.24 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HD3 LYS+ 72 11.85 +/- 3.35 1.373% * 0.0216% (0.14 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HD3 LYS+ 72 15.34 +/- 4.37 0.622% * 0.0438% (0.29 1.0 0.02 0.02) = 0.001% HG LEU 74 - HD3 LYS+ 72 9.04 +/- 1.50 2.233% * 0.0099% (0.07 1.0 0.02 2.18) = 0.001% HB3 LEU 23 - HD3 LYS+ 72 17.85 +/- 2.45 0.263% * 0.0081% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.405, support = 0.02, residual support = 0.02: T HG LEU 90 - HB3 MET 126 22.68 +/- 8.68 15.091% * 52.2169% (0.49 10.00 0.02 0.02) = 49.787% kept T HG LEU 74 - HB3 MET 126 17.55 +/- 7.85 19.535% * 29.4780% (0.28 10.00 0.02 0.02) = 36.383% kept HB3 LEU 67 - HB3 MET 126 21.57 +/- 9.79 11.496% * 7.2069% (0.68 1.00 0.02 0.02) = 5.234% kept QB ALA 70 - HB3 MET 126 16.62 +/- 7.82 21.263% * 1.9641% (0.19 1.00 0.02 0.02) = 2.639% kept HB3 LYS+ 60 - HB3 MET 126 25.87 +/- 8.98 8.894% * 4.4496% (0.42 1.00 0.02 0.02) = 2.500% kept HD3 LYS+ 113 - HB3 MET 126 23.45 +/- 8.73 15.089% * 2.2096% (0.21 1.00 0.02 0.02) = 2.107% kept HG3 LYS+ 55 - HB3 MET 126 27.30 +/-10.15 8.632% * 2.4748% (0.23 1.00 0.02 0.02) = 1.350% kept Distance limit 2.85 A violated in 18 structures by 9.42 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): 22 chemical-shift based assignments, quality = 0.714, support = 6.14, residual support = 148.7: O QG2 ILE 48 - HG12 ILE 48 2.87 +/- 0.31 28.186% * 53.5791% (0.78 10.0 5.81 149.75) = 56.139% kept O QG2 ILE 48 - HG13 ILE 48 2.91 +/- 0.34 26.920% * 43.0520% (0.63 10.0 6.66 149.75) = 43.083% kept HG LEU 67 - HG12 ILE 48 6.74 +/- 2.55 8.495% * 1.5367% (0.87 1.0 0.52 15.26) = 0.485% kept HG LEU 67 - HG13 ILE 48 6.81 +/- 2.49 5.386% * 1.1474% (0.70 1.0 0.48 15.26) = 0.230% kept QD1 ILE 68 - HG12 ILE 48 7.16 +/- 2.77 8.522% * 0.1121% (0.20 1.0 0.16 0.02) = 0.036% HG2 PRO 59 - HG12 ILE 48 8.60 +/- 2.32 2.922% * 0.0605% (0.88 1.0 0.02 0.02) = 0.007% HG2 PRO 59 - HG13 ILE 48 8.40 +/- 2.14 3.099% * 0.0486% (0.71 1.0 0.02 0.02) = 0.006% QD1 ILE 19 - HG13 ILE 48 9.63 +/- 2.49 2.356% * 0.0281% (0.41 1.0 0.02 0.02) = 0.002% QD1 ILE 68 - HG13 ILE 48 7.32 +/- 2.75 5.650% * 0.0110% (0.16 1.0 0.02 0.02) = 0.002% QG2 ILE 101 - HG12 ILE 48 11.52 +/- 2.93 1.014% * 0.0584% (0.85 1.0 0.02 0.02) = 0.002% QD1 ILE 19 - HG12 ILE 48 9.53 +/- 2.35 1.431% * 0.0350% (0.51 1.0 0.02 0.02) = 0.002% QG2 ILE 101 - HG13 ILE 48 11.56 +/- 2.62 0.744% * 0.0469% (0.68 1.0 0.02 0.02) = 0.001% HG12 ILE 19 - HG12 ILE 48 11.21 +/- 2.43 0.597% * 0.0277% (0.40 1.0 0.02 0.02) = 0.001% HG12 ILE 19 - HG13 ILE 48 11.31 +/- 2.64 0.736% * 0.0223% (0.32 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HG12 ILE 48 10.71 +/- 1.99 0.641% * 0.0254% (0.37 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HG13 ILE 48 10.66 +/- 2.27 0.768% * 0.0204% (0.30 1.0 0.02 0.02) = 0.001% QG2 VAL 94 - HG12 ILE 48 11.92 +/- 1.97 0.499% * 0.0301% (0.44 1.0 0.02 0.02) = 0.001% HB2 LEU 9 - HG12 ILE 48 17.69 +/- 4.40 0.229% * 0.0605% (0.88 1.0 0.02 0.02) = 0.001% HB2 LEU 9 - HG13 ILE 48 17.45 +/- 4.96 0.266% * 0.0486% (0.71 1.0 0.02 0.02) = 0.000% QG2 VAL 94 - HG13 ILE 48 11.93 +/- 1.77 0.453% * 0.0242% (0.35 1.0 0.02 0.02) = 0.000% QD2 LEU 9 - HG12 ILE 48 14.91 +/- 4.17 0.505% * 0.0138% (0.20 1.0 0.02 0.02) = 0.000% QD2 LEU 9 - HG13 ILE 48 14.71 +/- 4.52 0.581% * 0.0110% (0.16 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): 12 chemical-shift based assignments, quality = 0.494, support = 4.02, residual support = 33.5: QE PHE 34 - HD3 LYS+ 32 4.19 +/- 1.46 31.741% * 41.7208% (0.54 3.94 33.56) = 53.143% kept HZ PHE 34 - HD3 LYS+ 32 5.37 +/- 2.00 19.404% * 44.0359% (0.54 4.16 33.56) = 34.290% kept QD PHE 34 - HD3 LYS+ 32 4.97 +/- 1.25 23.292% * 13.2932% (0.17 4.06 33.56) = 12.425% kept HE22 GLN 102 - HD3 LYS+ 32 13.17 +/- 4.28 10.309% * 0.2118% (0.54 0.02 0.02) = 0.088% HZ2 TRP 51 - HD3 LYS+ 32 13.83 +/- 3.63 2.084% * 0.2118% (0.54 0.02 0.02) = 0.018% HE ARG+ 53 - HD3 LYS+ 32 18.37 +/- 4.65 1.024% * 0.1821% (0.47 0.02 0.02) = 0.007% HZ2 TRP 51 - HD3 LYS+ 60 12.13 +/- 3.51 2.577% * 0.0667% (0.17 0.02 0.02) = 0.007% HE22 GLN 102 - HD3 LYS+ 60 14.63 +/- 4.08 2.250% * 0.0667% (0.17 0.02 0.02) = 0.006% QE PHE 34 - HD3 LYS+ 60 13.42 +/- 3.00 2.168% * 0.0667% (0.17 0.02 0.02) = 0.006% HZ PHE 34 - HD3 LYS+ 60 14.84 +/- 3.14 1.696% * 0.0667% (0.17 0.02 0.02) = 0.005% HE ARG+ 53 - HD3 LYS+ 60 14.24 +/- 3.15 1.865% * 0.0573% (0.15 0.02 0.02) = 0.004% QD PHE 34 - HD3 LYS+ 60 14.55 +/- 3.33 1.589% * 0.0206% (0.05 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2434 (4.52, 1.58, 28.84 ppm): 20 chemical-shift based assignments, quality = 0.285, support = 1.66, residual support = 1.18: HA ASN 89 - HD3 LYS+ 32 11.55 +/- 5.01 13.672% * 55.4458% (0.20 2.61 1.91) = 54.247% kept HA LYS+ 55 - HD3 LYS+ 60 9.51 +/- 4.48 19.484% * 26.9687% (0.42 0.60 0.38) = 37.602% kept HB THR 46 - HD3 LYS+ 32 13.38 +/- 5.10 13.509% * 6.3740% (0.22 0.27 0.02) = 6.162% kept HA ASN 89 - HD3 LYS+ 60 17.57 +/- 2.89 1.782% * 4.2789% (0.37 0.11 0.02) = 0.546% kept HB THR 46 - HD3 LYS+ 60 13.54 +/- 2.27 5.425% * 0.9044% (0.42 0.02 0.02) = 0.351% kept HA LYS+ 55 - HD3 LYS+ 32 15.54 +/- 5.03 8.949% * 0.4794% (0.22 0.02 0.02) = 0.307% kept HA LEU 17 - HD3 LYS+ 32 9.45 +/- 2.79 14.978% * 0.1650% (0.08 0.02 0.02) = 0.177% kept HA GLU- 10 - HD3 LYS+ 32 15.94 +/- 4.74 5.503% * 0.3607% (0.17 0.02 0.02) = 0.142% kept HA LYS+ 78 - HD3 LYS+ 60 23.20 +/- 6.49 1.074% * 1.2538% (0.59 0.02 0.02) = 0.096% HA VAL 73 - HD3 LYS+ 60 17.79 +/- 4.39 2.021% * 0.4388% (0.21 0.02 0.02) = 0.063% HA VAL 73 - HD3 LYS+ 32 13.68 +/- 3.34 3.466% * 0.2326% (0.11 0.02 0.02) = 0.058% HA GLU- 10 - HD3 LYS+ 60 21.20 +/- 4.81 1.163% * 0.6805% (0.32 0.02 0.02) = 0.057% HA LEU 17 - HD3 LYS+ 60 18.37 +/- 4.08 2.145% * 0.3113% (0.15 0.02 0.02) = 0.048% HA SER 77 - HD3 LYS+ 60 21.09 +/- 6.48 1.674% * 0.3887% (0.18 0.02 0.02) = 0.047% HA LYS+ 78 - HD3 LYS+ 32 23.00 +/- 4.33 0.735% * 0.6646% (0.31 0.02 0.02) = 0.035% HA THR 79 - HD3 LYS+ 60 23.61 +/- 6.12 0.812% * 0.2767% (0.13 0.02 0.02) = 0.016% HA CYS 123 - HD3 LYS+ 32 22.20 +/- 7.00 1.456% * 0.1467% (0.07 0.02 0.02) = 0.015% HA SER 77 - HD3 LYS+ 32 20.90 +/- 4.00 0.984% * 0.2061% (0.10 0.02 0.02) = 0.015% HA CYS 123 - HD3 LYS+ 60 25.45 +/- 5.69 0.500% * 0.2767% (0.13 0.02 0.02) = 0.010% HA THR 79 - HD3 LYS+ 32 22.30 +/- 4.21 0.668% * 0.1467% (0.07 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 2 structures by 0.52 A, kept. 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): 10 chemical-shift based assignments, quality = 0.0866, support = 2.47, residual support = 25.1: O HN THR 106 - HB THR 106 2.57 +/- 0.43 77.097% * 99.0266% (0.09 10.0 2.47 25.08) = 99.958% kept HN ASN 89 - HB THR 106 9.23 +/- 2.74 12.488% * 0.1737% (0.15 1.0 0.02 5.73) = 0.028% HN GLN 16 - HB THR 106 15.88 +/- 4.99 2.898% * 0.1688% (0.15 1.0 0.02 0.02) = 0.006% HN ASP- 115 - HB THR 106 13.70 +/- 3.73 2.348% * 0.1142% (0.10 1.0 0.02 0.02) = 0.004% HN ALA 91 - HB THR 106 9.29 +/- 1.99 3.667% * 0.0330% (0.03 1.0 0.02 0.02) = 0.002% HN ASP- 28 - HB THR 106 18.10 +/- 3.28 0.433% * 0.1066% (0.09 1.0 0.02 0.02) = 0.001% HN HIS+ 7 - HB THR 106 24.85 +/- 5.89 0.178% * 0.1816% (0.16 1.0 0.02 0.02) = 0.000% HN HIS+ 8 - HB THR 106 24.40 +/- 5.90 0.184% * 0.1142% (0.10 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB THR 106 21.73 +/- 6.05 0.488% * 0.0290% (0.03 1.0 0.02 0.02) = 0.000% HN LEU 9 - HB THR 106 23.75 +/- 5.67 0.219% * 0.0523% (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 2442 (7.87, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.366, support = 4.24, residual support = 20.7: O HN THR 38 - HB THR 38 2.56 +/- 0.43 94.681% * 99.7423% (0.37 10.0 4.24 20.69) = 99.995% kept HN LYS+ 44 - HB THR 38 9.49 +/- 1.10 2.671% * 0.0790% (0.29 1.0 0.02 0.02) = 0.002% HN LEU 90 - HB THR 38 16.79 +/- 4.33 1.691% * 0.0997% (0.37 1.0 0.02 0.02) = 0.002% HD22 ASN 89 - HB THR 38 17.51 +/- 4.48 0.957% * 0.0790% (0.29 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): 15 chemical-shift based assignments, quality = 0.195, support = 3.26, residual support = 21.4: HA LYS+ 60 - HD3 LYS+ 60 3.64 +/- 0.51 53.134% * 54.2280% (0.21 3.20 22.62) = 80.455% kept HB THR 61 - HD3 LYS+ 60 6.56 +/- 1.19 17.736% * 38.7729% (0.13 3.60 16.52) = 19.202% kept HA2 GLY 26 - HD3 LYS+ 60 13.82 +/- 4.57 6.303% * 0.5139% (0.32 0.02 0.02) = 0.090% HA ASN 57 - HD3 LYS+ 60 8.91 +/- 2.44 8.137% * 0.2758% (0.17 0.02 0.02) = 0.063% HA1 GLY 26 - HD3 LYS+ 60 14.19 +/- 4.17 3.059% * 0.4840% (0.30 0.02 0.02) = 0.041% HB3 HIS+ 4 - HD3 LYS+ 60 19.47 +/- 7.60 2.972% * 0.4840% (0.30 0.02 0.02) = 0.040% HA ASN 89 - HD3 LYS+ 60 17.57 +/- 2.89 0.645% * 2.2040% (0.26 0.11 0.02) = 0.040% HA TRP 51 - HD3 LYS+ 60 11.66 +/- 3.37 3.514% * 0.1618% (0.10 0.02 0.02) = 0.016% HA HIS+ 3 - HD3 LYS+ 60 20.14 +/- 7.33 0.955% * 0.4379% (0.27 0.02 0.02) = 0.012% HA VAL 73 - HD3 LYS+ 60 17.79 +/- 4.39 0.793% * 0.5230% (0.32 0.02 0.02) = 0.012% HA MET 1 - HD3 LYS+ 60 21.87 +/- 7.13 0.795% * 0.5139% (0.32 0.02 0.02) = 0.011% HA THR 38 - HD3 LYS+ 60 19.07 +/- 3.26 0.623% * 0.4007% (0.25 0.02 0.02) = 0.007% HA LYS+ 117 - HD3 LYS+ 60 22.43 +/- 5.45 0.378% * 0.5243% (0.33 0.02 0.02) = 0.006% HA ALA 37 - HD3 LYS+ 60 21.32 +/- 3.54 0.448% * 0.2968% (0.18 0.02 0.02) = 0.004% HA VAL 94 - HD3 LYS+ 60 19.26 +/- 3.31 0.510% * 0.1788% (0.11 0.02 0.02) = 0.003% 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 = 22.4: O HE3 LYS+ 60 - HD3 LYS+ 60 2.60 +/- 0.23 90.274% * 89.7293% (0.28 10.0 1.00 22.62) = 99.256% kept HA1 GLY 58 - HD3 LYS+ 60 7.26 +/- 1.40 6.752% * 8.5209% (0.24 1.0 1.09 0.02) = 0.705% kept HB2 HIS+ 98 - HD3 LYS+ 60 14.35 +/- 4.78 1.911% * 1.5885% (0.19 1.0 0.26 0.02) = 0.037% HG3 MET 97 - HD3 LYS+ 60 16.21 +/- 4.77 1.063% * 0.1613% (0.25 1.0 0.02 0.02) = 0.002% Distance limit 4.93 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): 26 chemical-shift based assignments, quality = 0.401, support = 2.88, residual support = 22.7: HB2 LEU 67 - HG13 ILE 68 6.58 +/- 0.85 9.044% * 37.8854% (0.59 1.00 4.30 36.42) = 39.874% kept T HB3 MET 97 - HG13 ILE 68 7.77 +/- 2.56 8.118% * 28.4546% (0.18 10.00 1.04 0.43) = 26.880% kept HB2 LEU 67 - HG12 ILE 68 6.31 +/- 1.07 10.300% * 18.2756% (0.34 1.00 3.64 36.42) = 21.905% kept HB ILE 100 - HG12 ILE 68 9.24 +/- 3.56 9.858% * 4.5428% (0.34 1.00 0.91 0.37) = 5.212% kept HB ILE 100 - HG13 ILE 68 9.50 +/- 3.19 4.833% * 6.5505% (0.59 1.00 0.74 0.37) = 3.685% kept HB3 MET 97 - HG12 ILE 68 8.25 +/- 2.81 7.855% * 1.2845% (0.10 1.00 0.82 0.43) = 1.174% kept HB3 ARG+ 22 - HG12 ILE 68 9.83 +/- 1.94 5.534% * 0.9135% (0.13 1.00 0.48 1.57) = 0.588% kept HG12 ILE 101 - HG13 ILE 68 10.09 +/- 2.76 4.485% * 0.6816% (0.59 1.00 0.08 0.02) = 0.356% kept HG LEU 23 - HG12 ILE 68 11.07 +/- 1.98 1.974% * 0.3842% (0.34 1.00 0.08 0.02) = 0.088% HG12 ILE 101 - HG12 ILE 68 9.86 +/- 2.87 6.055% * 0.1003% (0.34 1.00 0.02 0.02) = 0.071% HG LEU 23 - HG13 ILE 68 11.40 +/- 2.11 1.786% * 0.1779% (0.59 1.00 0.02 0.02) = 0.037% HD3 LYS+ 32 - HG13 ILE 68 8.71 +/- 2.57 6.902% * 0.0352% (0.12 1.00 0.02 0.02) = 0.028% HB3 ARG+ 22 - HG13 ILE 68 10.26 +/- 1.70 2.693% * 0.0668% (0.22 1.00 0.02 1.57) = 0.021% HB3 LEU 17 - HG13 ILE 68 10.57 +/- 1.72 2.564% * 0.0495% (0.17 1.00 0.02 0.02) = 0.015% HB3 LEU 17 - HG12 ILE 68 11.18 +/- 2.15 4.098% * 0.0281% (0.09 1.00 0.02 0.02) = 0.013% HD3 LYS+ 32 - HG12 ILE 68 9.62 +/- 2.79 5.380% * 0.0200% (0.07 1.00 0.02 0.02) = 0.013% HG3 LYS+ 78 - HG13 ILE 68 18.66 +/- 3.26 0.452% * 0.1424% (0.48 1.00 0.02 0.02) = 0.007% HG3 LYS+ 110 - HG13 ILE 68 17.24 +/- 3.85 0.609% * 0.0731% (0.24 1.00 0.02 0.02) = 0.005% HG2 LYS+ 110 - HG13 ILE 68 17.48 +/- 3.60 0.548% * 0.0797% (0.27 1.00 0.02 0.02) = 0.005% HG3 ARG+ 84 - HG12 ILE 68 16.76 +/- 3.81 2.710% * 0.0156% (0.05 1.00 0.02 0.02) = 0.005% HG3 ARG+ 84 - HG13 ILE 68 16.82 +/- 3.42 1.372% * 0.0274% (0.09 1.00 0.02 0.02) = 0.004% HG3 LYS+ 78 - HG12 ILE 68 18.66 +/- 3.65 0.459% * 0.0811% (0.27 1.00 0.02 0.02) = 0.004% HG3 LYS+ 110 - HG12 ILE 68 17.54 +/- 3.65 0.659% * 0.0416% (0.14 1.00 0.02 0.02) = 0.003% HG2 LYS+ 110 - HG12 ILE 68 17.79 +/- 3.48 0.556% * 0.0454% (0.15 1.00 0.02 0.02) = 0.003% HB2 HIS+ 8 - HG13 ILE 68 17.54 +/- 2.93 0.602% * 0.0274% (0.09 1.00 0.02 0.02) = 0.002% HB2 HIS+ 8 - HG12 ILE 68 17.65 +/- 2.90 0.553% * 0.0156% (0.05 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 2469 (1.57, 1.34, 28.44 ppm): 20 chemical-shift based assignments, quality = 0.724, support = 3.8, residual support = 28.6: O HB ILE 19 - HG13 ILE 19 2.67 +/- 0.30 41.509% * 97.7338% (0.73 10.0 3.81 28.72) = 99.665% kept HB3 LYS+ 32 - HG13 ILE 19 6.71 +/- 2.10 8.299% * 0.9838% (0.35 1.0 0.41 0.02) = 0.201% kept HB3 LEU 90 - QB ALA 103 6.54 +/- 1.47 7.815% * 0.4827% (0.10 1.0 0.75 0.02) = 0.093% HG LEU 17 - QB ALA 103 8.54 +/- 3.86 4.016% * 0.1722% (0.15 1.0 0.17 0.02) = 0.017% HG LEU 17 - HG13 ILE 19 8.46 +/- 1.99 3.821% * 0.0975% (0.72 1.0 0.02 0.86) = 0.009% HB ILE 19 - QB ALA 103 6.83 +/- 3.31 11.097% * 0.0199% (0.15 1.0 0.02 0.02) = 0.005% HG13 ILE 29 - HG13 ILE 19 10.08 +/- 2.47 1.740% * 0.0514% (0.38 1.0 0.02 0.02) = 0.002% HB3 LEU 90 - HG13 ILE 19 11.85 +/- 3.14 0.988% * 0.0632% (0.47 1.0 0.02 0.02) = 0.002% HG13 ILE 29 - QB ALA 103 9.90 +/- 2.85 3.862% * 0.0105% (0.08 1.0 0.02 0.02) = 0.001% HD3 LYS+ 60 - HG13 ILE 19 15.07 +/- 2.52 0.369% * 0.0958% (0.71 1.0 0.02 0.02) = 0.001% HG3 LYS+ 60 - HG13 ILE 19 15.38 +/- 2.94 0.328% * 0.0975% (0.72 1.0 0.02 0.02) = 0.001% HB3 LYS+ 32 - QB ALA 103 9.35 +/- 3.06 3.074% * 0.0097% (0.07 1.0 0.02 0.02) = 0.001% HB3 LEU 9 - HG13 ILE 19 15.56 +/- 5.04 0.424% * 0.0632% (0.47 1.0 0.02 0.02) = 0.001% QG2 THR 24 - QB ALA 103 10.41 +/- 2.82 2.942% * 0.0082% (0.06 1.0 0.02 0.02) = 0.001% QG2 THR 24 - HG13 ILE 19 13.46 +/- 1.98 0.544% * 0.0402% (0.30 1.0 0.02 0.02) = 0.001% HB3 LEU 23 - QB ALA 103 9.86 +/- 3.11 6.682% * 0.0031% (0.02 1.0 0.02 0.02) = 0.001% HD3 LYS+ 60 - QB ALA 103 12.89 +/- 2.81 0.631% * 0.0195% (0.14 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HG13 ILE 19 12.67 +/- 2.04 0.723% * 0.0151% (0.11 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - QB ALA 103 13.43 +/- 2.98 0.520% * 0.0199% (0.15 1.0 0.02 0.02) = 0.000% HB3 LEU 9 - QB ALA 103 15.38 +/- 4.66 0.618% * 0.0129% (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 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 = 2.79, residual support = 19.2: O T QG2 THR 38 - HB THR 38 2.16 +/- 0.01 79.740% * 49.8322% (0.33 10.0 10.00 2.79 20.69) = 88.352% kept T QB ALA 37 - HB THR 38 4.49 +/- 0.57 10.505% * 49.8322% (0.33 1.0 10.00 2.76 7.99) = 11.639% kept QB ALA 42 - HB THR 38 6.47 +/- 1.44 7.424% * 0.0460% (0.30 1.0 1.00 0.02 1.99) = 0.008% HD3 LYS+ 44 - HB THR 38 12.71 +/- 1.81 0.506% * 0.0563% (0.37 1.0 1.00 0.02 0.02) = 0.001% HG LEU 90 - HB THR 38 18.00 +/- 4.75 0.527% * 0.0236% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB THR 38 22.27 +/- 5.22 0.217% * 0.0563% (0.37 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB THR 38 21.47 +/- 6.25 0.173% * 0.0439% (0.29 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB THR 38 14.98 +/- 2.77 0.362% * 0.0177% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB THR 38 20.56 +/- 4.04 0.145% * 0.0417% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB THR 38 17.81 +/- 3.08 0.193% * 0.0280% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB THR 38 16.69 +/- 2.48 0.208% * 0.0221% (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 2473 (1.42, 1.57, 28.60 ppm): 11 chemical-shift based assignments, quality = 0.106, support = 2.78, residual support = 22.1: O HB3 LYS+ 60 - HD3 LYS+ 60 2.69 +/- 0.54 60.364% * 91.6035% (0.11 10.0 2.83 22.62) = 97.692% kept HG3 LYS+ 55 - HD3 LYS+ 60 9.82 +/- 5.06 18.183% * 6.9707% (0.17 1.0 0.97 0.38) = 2.239% kept HD3 LYS+ 44 - HD3 LYS+ 60 12.64 +/- 3.82 14.340% * 0.2108% (0.24 1.0 0.02 0.02) = 0.053% HD3 LYS+ 20 - HD3 LYS+ 60 13.81 +/- 3.67 3.662% * 0.0836% (0.10 1.0 0.02 0.02) = 0.005% QB ALA 42 - HD3 LYS+ 60 13.25 +/- 2.52 0.972% * 0.1933% (0.22 1.0 0.02 0.02) = 0.003% QG2 THR 38 - HD3 LYS+ 60 14.43 +/- 2.85 0.595% * 0.2057% (0.24 1.0 0.02 0.02) = 0.002% HG LEU 74 - HD3 LYS+ 60 14.89 +/- 4.37 1.043% * 0.0868% (0.10 1.0 0.02 0.02) = 0.002% QB ALA 37 - HD3 LYS+ 60 18.55 +/- 2.90 0.255% * 0.2057% (0.24 1.0 0.02 0.02) = 0.001% HG3 LYS+ 108 - HD3 LYS+ 60 23.90 +/- 5.04 0.175% * 0.2108% (0.24 1.0 0.02 0.02) = 0.001% HG LEU 90 - HD3 LYS+ 60 20.37 +/- 4.75 0.276% * 0.0760% (0.09 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HD3 LYS+ 60 23.93 +/- 5.61 0.134% * 0.1531% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 1.01, residual support = 17.3: HG3 PRO 59 - HD3 LYS+ 60 4.57 +/- 2.09 52.435% * 93.4530% (0.26 1.02 17.47) = 99.070% kept HB3 LYS+ 66 - HD3 LYS+ 60 8.73 +/- 3.60 29.879% * 1.0628% (0.15 0.02 3.25) = 0.642% kept HG LEU 74 - HD3 LYS+ 60 14.89 +/- 4.37 2.826% * 1.8570% (0.26 0.02 0.02) = 0.106% kept QB ALA 33 - HD3 LYS+ 60 14.94 +/- 4.00 8.087% * 0.4179% (0.06 0.02 0.02) = 0.068% HB2 LEU 74 - HD3 LYS+ 60 16.12 +/- 4.65 2.891% * 1.1386% (0.16 0.02 0.02) = 0.067% QG2 THR 106 - HD3 LYS+ 60 18.58 +/- 3.83 0.834% * 1.3631% (0.19 0.02 0.02) = 0.023% HG3 LYS+ 32 - HD3 LYS+ 60 14.05 +/- 3.66 2.498% * 0.4179% (0.06 0.02 0.02) = 0.021% HD3 LYS+ 111 - HD3 LYS+ 60 24.80 +/- 6.85 0.550% * 0.2896% (0.04 0.02 0.02) = 0.003% 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 = 0.099, support = 0.501, residual support = 0.215: QG2 VAL 62 - HD3 LYS+ 60 8.45 +/- 0.83 16.095% * 30.2930% (0.11 0.68 0.14) = 34.395% kept QG2 VAL 99 - HD3 LYS+ 60 12.26 +/- 4.79 13.434% * 19.9106% (0.09 0.52 0.39) = 18.869% kept HG12 ILE 29 - HD3 LYS+ 60 10.73 +/- 3.77 11.906% * 20.2976% (0.11 0.44 0.10) = 17.049% kept QG2 ILE 29 - HD3 LYS+ 60 8.71 +/- 2.84 17.710% * 13.1160% (0.10 0.32 0.10) = 16.387% kept HG3 LYS+ 63 - HD3 LYS+ 60 9.38 +/- 1.66 14.305% * 11.7239% (0.08 0.35 0.52) = 11.831% kept QG1 VAL 105 - HD3 LYS+ 60 16.31 +/- 3.90 5.065% * 1.1116% (0.13 0.02 0.02) = 0.397% kept HG LEU 74 - HD3 LYS+ 60 14.89 +/- 4.37 5.702% * 0.7317% (0.09 0.02 0.02) = 0.294% kept HG12 ILE 68 - HD3 LYS+ 60 13.50 +/- 3.12 5.135% * 0.8090% (0.10 0.02 0.02) = 0.293% kept QD1 LEU 17 - HD3 LYS+ 60 15.72 +/- 3.98 3.415% * 1.1140% (0.13 0.02 0.02) = 0.268% kept QG2 VAL 73 - HD3 LYS+ 60 16.06 +/- 4.20 3.320% * 0.7207% (0.09 0.02 0.02) = 0.169% kept HG13 ILE 68 - HD3 LYS+ 60 13.79 +/- 2.75 3.913% * 0.1719% (0.02 0.02 0.02) = 0.047% Distance limit 5.50 A violated in 4 structures by 0.75 A, kept. Not enough quality. Peak unassigned. Peak 2479 (0.91, 4.04, 70.01 ppm): 14 chemical-shift based assignments, quality = 0.327, support = 0.78, residual support = 0.501: QG1 VAL 40 - HB THR 38 5.54 +/- 1.61 32.402% * 20.8459% (0.13 1.23 0.94) = 45.713% kept QG2 VAL 87 - HB THR 38 15.90 +/- 6.00 12.716% * 33.4057% (0.52 0.49 0.24) = 28.749% kept QG1 VAL 47 - HB THR 38 10.74 +/- 3.02 9.776% * 24.9762% (0.51 0.38 0.02) = 16.525% kept HG13 ILE 68 - HB THR 38 9.60 +/- 1.96 7.225% * 7.5164% (0.53 0.11 0.02) = 3.675% kept QG2 VAL 47 - HB THR 38 11.00 +/- 3.36 8.441% * 6.2102% (0.16 0.30 0.02) = 3.547% kept QD1 LEU 67 - HB THR 38 9.49 +/- 2.85 10.311% * 1.3506% (0.52 0.02 0.02) = 0.942% kept QG1 VAL 122 - HB THR 38 19.26 +/- 7.48 4.693% * 0.6109% (0.24 0.02 0.02) = 0.194% kept QG2 VAL 105 - HB THR 38 14.48 +/- 2.50 2.132% * 1.2891% (0.50 0.02 0.02) = 0.186% kept QG2 VAL 99 - HB THR 38 15.24 +/- 3.82 2.667% * 0.7715% (0.30 0.02 0.02) = 0.139% kept QG2 VAL 73 - HB THR 38 14.47 +/- 2.81 2.276% * 0.8265% (0.32 0.02 0.02) = 0.127% kept QG1 VAL 80 - HB THR 38 19.16 +/- 4.34 1.095% * 0.8265% (0.32 0.02 0.02) = 0.061% QD1 LEU 17 - HB THR 38 11.91 +/- 2.76 4.203% * 0.2103% (0.08 0.02 0.02) = 0.060% HG LEU 74 - HB THR 38 16.69 +/- 2.48 1.003% * 0.7814% (0.30 0.02 0.02) = 0.053% QG2 VAL 125 - HB THR 38 21.17 +/- 7.23 1.059% * 0.3789% (0.15 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 0 structures by 0.08 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 = 1.86, residual support = 9.35: HA ILE 68 - HG13 ILE 19 4.42 +/- 1.69 70.551% * 99.2968% (0.54 1.86 9.28) = 99.705% kept HA PHE 34 - HG13 ILE 19 8.07 +/- 1.83 29.449% * 0.7032% (0.35 0.02 31.62) = 0.295% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2486 (4.99, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.403, support = 2.95, residual support = 41.3: O HA ILE 68 - HG13 ILE 68 2.77 +/- 0.54 46.951% * 49.7644% (0.41 10.0 3.06 41.38) = 57.562% kept O HA ILE 68 - HG12 ILE 68 3.10 +/- 0.46 35.617% * 47.2783% (0.39 10.0 2.81 41.38) = 41.485% kept HA ILE 68 - QD1 LEU 67 5.28 +/- 0.99 13.330% * 2.8954% (0.19 1.0 2.56 36.42) = 0.951% kept HA PHE 34 - HG13 ILE 68 9.45 +/- 1.53 1.444% * 0.0257% (0.21 1.0 0.02 0.02) = 0.001% HA PHE 34 - HG12 ILE 68 10.32 +/- 1.65 1.128% * 0.0244% (0.20 1.0 0.02 0.02) = 0.001% HA PHE 34 - QD1 LEU 67 10.39 +/- 3.05 1.530% * 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): 7 chemical-shift based assignments, quality = 0.583, support = 0.956, residual support = 3.08: T HD3 LYS+ 55 - HG12 ILE 19 17.47 +/- 4.10 11.107% * 90.9528% (0.68 10.00 0.75 2.25) = 77.613% kept HB3 MET 97 - HG12 ILE 19 7.33 +/- 3.07 37.597% * 7.0781% (0.22 1.00 1.82 6.51) = 20.445% kept HB VAL 99 - HG12 ILE 19 11.01 +/- 3.14 14.807% * 1.3766% (0.68 1.00 0.11 0.02) = 1.566% kept HB3 MET 126 - HG12 ILE 19 19.75 +/- 8.09 8.213% * 0.2581% (0.72 1.00 0.02 0.21) = 0.163% kept HG3 ARG+ 84 - HG12 ILE 19 16.75 +/- 2.97 8.653% * 0.1361% (0.38 1.00 0.02 0.02) = 0.090% HB3 ARG+ 22 - HG12 ILE 19 10.94 +/- 1.92 14.576% * 0.0623% (0.17 1.00 0.02 0.02) = 0.070% HB2 HIS+ 8 - HG12 ILE 19 17.50 +/- 3.96 5.047% * 0.1361% (0.38 1.00 0.02 0.02) = 0.053% Distance limit 5.31 A violated in 8 structures by 1.66 A, kept. Peak 2497 (1.38, 0.92, 28.42 ppm): 36 chemical-shift based assignments, quality = 0.34, support = 1.99, residual support = 7.37: HB3 LYS+ 20 - HG13 ILE 68 5.91 +/- 1.63 5.004% * 13.7676% (0.44 2.13 6.80) = 16.226% kept HD3 LYS+ 20 - HG13 ILE 68 6.88 +/- 1.77 4.661% * 12.7323% (0.44 1.97 6.80) = 13.977% kept HG13 ILE 19 - HG13 ILE 68 3.32 +/- 1.46 14.837% * 3.9740% (0.10 2.68 9.28) = 13.886% kept HD3 LYS+ 20 - HG12 ILE 68 6.77 +/- 2.32 4.908% * 10.0470% (0.37 1.81 6.80) = 11.613% kept HB2 LYS+ 20 - HG12 ILE 68 5.89 +/- 1.89 4.031% * 10.2279% (0.48 1.44 6.80) = 9.710% kept HB3 LYS+ 20 - HG12 ILE 68 6.05 +/- 1.80 4.420% * 8.4415% (0.37 1.52 6.80) = 8.788% kept HB2 LYS+ 20 - HG13 ILE 68 5.70 +/- 1.70 3.668% * 9.7968% (0.56 1.18 6.80) = 8.463% kept HG13 ILE 19 - HG12 ILE 68 4.39 +/- 1.53 7.063% * 3.5602% (0.09 2.80 9.28) = 5.922% kept HG LEU 74 - QD1 LEU 67 10.15 +/- 3.19 3.473% * 4.0120% (0.08 3.51 16.17) = 3.282% kept HG LEU 74 - HG13 ILE 68 8.56 +/- 2.01 1.372% * 9.3115% (0.27 2.32 6.22) = 3.010% kept HG LEU 74 - HG12 ILE 68 8.52 +/- 2.18 1.238% * 7.1427% (0.23 2.08 6.22) = 2.082% kept HG13 ILE 19 - QD1 LEU 67 7.85 +/- 1.93 4.260% * 0.4959% (0.03 1.18 0.12) = 0.498% kept HB3 LYS+ 20 - QD1 LEU 67 8.57 +/- 2.56 1.654% * 1.2653% (0.12 0.69 0.02) = 0.493% kept HB2 LYS+ 20 - QD1 LEU 67 8.81 +/- 2.42 1.130% * 1.6166% (0.16 0.69 0.02) = 0.430% kept HD3 LYS+ 20 - QD1 LEU 67 9.17 +/- 2.85 1.491% * 1.2009% (0.12 0.65 0.02) = 0.422% kept QG2 THR 39 - QD1 LEU 67 7.26 +/- 2.24 4.112% * 0.2512% (0.15 0.11 0.02) = 0.243% kept HG3 ARG+ 22 - HG12 ILE 68 10.60 +/- 2.44 2.206% * 0.4222% (0.10 0.29 1.57) = 0.219% kept QG2 THR 38 - QD1 LEU 67 6.85 +/- 2.25 2.828% * 0.2558% (0.04 0.48 0.02) = 0.170% kept QB ALA 42 - HG13 ILE 68 7.47 +/- 1.04 1.567% * 0.4084% (0.16 0.17 0.02) = 0.151% kept QB ALA 42 - QD1 LEU 67 6.30 +/- 1.84 3.774% * 0.1256% (0.05 0.19 0.02) = 0.112% kept QG2 THR 39 - HG12 ILE 68 7.96 +/- 2.38 2.821% * 0.1371% (0.46 0.02 0.02) = 0.091% QG2 THR 39 - HG13 ILE 68 7.91 +/- 2.22 2.411% * 0.1599% (0.54 0.02 0.02) = 0.091% QG2 THR 38 - HG13 ILE 68 6.63 +/- 1.65 3.069% * 0.0376% (0.13 0.02 0.02) = 0.027% QG2 THR 38 - HG12 ILE 68 7.08 +/- 1.82 3.007% * 0.0323% (0.11 0.02 0.02) = 0.023% QB ALA 42 - HG12 ILE 68 7.28 +/- 1.25 1.941% * 0.0403% (0.14 0.02 0.02) = 0.018% QB ALA 91 - QD1 LEU 67 11.34 +/- 3.22 4.599% * 0.0164% (0.06 0.02 0.02) = 0.018% QB ALA 91 - HG13 ILE 68 10.48 +/- 2.72 0.616% * 0.0577% (0.19 0.02 0.02) = 0.008% HG3 ARG+ 22 - HG13 ILE 68 11.11 +/- 2.05 0.951% * 0.0335% (0.11 0.02 1.57) = 0.007% QB ALA 91 - HG12 ILE 68 10.92 +/- 2.84 0.458% * 0.0495% (0.17 0.02 0.02) = 0.005% QB ALA 37 - HG13 ILE 68 11.42 +/- 1.35 0.359% * 0.0376% (0.13 0.02 0.02) = 0.003% QB ALA 37 - HG12 ILE 68 11.88 +/- 1.45 0.358% * 0.0323% (0.11 0.02 0.02) = 0.003% QB ALA 37 - QD1 LEU 67 10.24 +/- 2.42 0.947% * 0.0107% (0.04 0.02 0.02) = 0.002% HG2 LYS+ 78 - HG13 ILE 68 18.95 +/- 3.28 0.067% * 0.1354% (0.46 0.02 0.02) = 0.002% HG2 LYS+ 78 - HG12 ILE 68 18.98 +/- 3.72 0.067% * 0.1161% (0.39 0.02 0.02) = 0.002% HG3 ARG+ 22 - QD1 LEU 67 11.53 +/- 3.05 0.527% * 0.0095% (0.03 0.02 0.02) = 0.001% HG2 LYS+ 78 - QD1 LEU 67 18.61 +/- 4.46 0.105% * 0.0386% (0.13 0.02 0.02) = 0.001% Distance limit 5.01 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 = 0.242, support = 2.44, residual support = 7.78: HG13 ILE 68 - HG13 ILE 19 3.32 +/- 1.46 39.559% * 48.4123% (0.25 2.68 9.28) = 83.568% kept QD1 LEU 67 - HG13 ILE 19 7.85 +/- 1.93 9.746% * 19.5819% (0.23 1.18 0.12) = 8.328% kept HG LEU 74 - HG13 ILE 19 9.01 +/- 1.65 4.726% * 23.0133% (0.17 1.86 0.10) = 4.745% kept QG2 VAL 99 - HG13 ILE 19 9.43 +/- 2.73 10.081% * 3.9020% (0.25 0.22 0.02) = 1.716% kept QD1 LEU 17 - HG13 ILE 19 7.19 +/- 1.60 11.044% * 2.5142% (0.11 0.32 0.86) = 1.212% kept QG1 VAL 47 - HG13 ILE 19 8.76 +/- 2.42 5.172% * 1.1616% (0.21 0.08 0.02) = 0.262% kept QG2 VAL 73 - HG13 ILE 19 9.19 +/- 1.98 3.156% * 0.3729% (0.26 0.02 0.02) = 0.051% QG2 VAL 87 - HG13 ILE 19 11.41 +/- 3.67 2.597% * 0.3473% (0.24 0.02 0.02) = 0.039% QG2 VAL 105 - HG13 ILE 19 8.87 +/- 1.93 3.022% * 0.2856% (0.20 0.02 0.02) = 0.038% HG12 ILE 29 - HG13 ILE 19 9.65 +/- 2.34 6.004% * 0.0563% (0.04 0.02 0.02) = 0.015% QG1 VAL 105 - HG13 ILE 19 9.92 +/- 1.88 2.300% * 0.1418% (0.10 0.02 0.02) = 0.014% QG1 VAL 80 - HG13 ILE 19 14.15 +/- 2.65 1.119% * 0.1283% (0.09 0.02 0.02) = 0.006% QG1 VAL 122 - HG13 ILE 19 14.94 +/- 4.63 1.474% * 0.0823% (0.06 0.02 0.02) = 0.005% Distance limit 4.64 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): 27 chemical-shift based assignments, quality = 0.508, support = 4.49, residual support = 41.2: O QD1 ILE 68 - HG13 ILE 68 2.15 +/- 0.01 26.511% * 52.7696% (0.57 10.0 4.90 41.38) = 55.639% kept O QD1 ILE 68 - HG12 ILE 68 2.15 +/- 0.01 26.547% * 40.8409% (0.44 10.0 4.00 41.38) = 43.121% kept QD1 ILE 68 - QD1 LEU 67 5.21 +/- 1.32 8.133% * 3.1634% (0.20 1.0 3.45 36.42) = 1.023% kept QG2 ILE 48 - QD1 LEU 67 5.00 +/- 1.39 5.664% * 0.3872% (0.09 1.0 0.94 15.26) = 0.087% HG LEU 74 - QD1 LEU 67 10.15 +/- 3.19 2.471% * 0.5506% (0.03 1.0 3.51 16.17) = 0.054% HG LEU 74 - HG13 ILE 68 8.56 +/- 2.01 0.715% * 1.0459% (0.10 1.0 2.32 6.22) = 0.030% HG LEU 74 - HG12 ILE 68 8.52 +/- 2.18 0.853% * 0.7242% (0.08 1.0 2.08 6.22) = 0.025% QG2 VAL 40 - QD1 LEU 67 5.72 +/- 2.09 6.177% * 0.0165% (0.18 1.0 0.02 0.02) = 0.004% QG2 VAL 40 - HG13 ILE 68 8.22 +/- 1.93 1.949% * 0.0474% (0.51 1.0 0.02 0.02) = 0.004% QD2 LEU 9 - QD1 LEU 67 12.45 +/- 4.48 3.462% * 0.0184% (0.20 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - HG12 ILE 68 8.41 +/- 1.63 0.812% * 0.0367% (0.40 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - QD1 LEU 67 5.88 +/- 1.07 1.852% * 0.0160% (0.17 1.0 0.02 8.46) = 0.001% QG2 ILE 101 - QD1 LEU 67 9.74 +/- 3.05 3.153% * 0.0063% (0.07 1.0 0.02 0.02) = 0.001% QD1 LEU 9 - HG13 ILE 68 12.31 +/- 3.98 0.376% * 0.0510% (0.55 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HG13 ILE 68 7.88 +/- 1.37 0.782% * 0.0237% (0.26 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - HG13 ILE 68 9.65 +/- 1.47 0.401% * 0.0459% (0.49 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - HG12 ILE 68 9.57 +/- 1.83 0.499% * 0.0355% (0.38 1.0 0.02 0.02) = 0.001% QD1 LEU 9 - QD1 LEU 67 11.98 +/- 4.23 0.964% * 0.0178% (0.19 1.0 0.02 0.02) = 0.001% QD1 LEU 9 - HG12 ILE 68 12.41 +/- 3.95 0.413% * 0.0395% (0.43 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HG12 ILE 68 7.51 +/- 1.36 0.823% * 0.0184% (0.20 1.0 0.02 0.02) = 0.001% HG3 LYS+ 44 - QD1 LEU 67 5.95 +/- 1.74 4.204% * 0.0032% (0.03 1.0 0.02 1.72) = 0.001% QD2 LEU 9 - HG13 ILE 68 13.20 +/- 3.95 0.236% * 0.0528% (0.57 1.0 0.02 0.02) = 0.000% QD2 LEU 9 - HG12 ILE 68 13.28 +/- 4.01 0.268% * 0.0408% (0.44 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 68 8.82 +/- 1.88 0.540% * 0.0180% (0.19 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HG12 ILE 68 8.63 +/- 2.11 0.687% * 0.0140% (0.15 1.0 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG12 ILE 68 9.21 +/- 2.19 0.946% * 0.0072% (0.08 1.0 0.02 10.22) = 0.000% HG3 LYS+ 44 - HG13 ILE 68 9.55 +/- 2.00 0.562% * 0.0093% (0.10 1.0 0.02 10.22) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2501 (0.71, 3.92, 69.55 ppm): 13 chemical-shift based assignments, quality = 0.212, support = 1.57, residual support = 5.28: QG2 VAL 94 - HB THR 96 4.90 +/- 1.35 21.902% * 21.0984% (0.19 1.77 9.09) = 37.785% kept QD1 ILE 19 - HB THR 96 7.44 +/- 3.85 15.764% * 26.7751% (0.22 1.88 4.14) = 34.512% kept HG12 ILE 19 - HB THR 96 8.91 +/- 3.77 6.304% * 17.1823% (0.17 1.58 4.14) = 8.858% kept HB2 LEU 9 - HB THR 96 18.00 +/- 7.62 6.546% * 13.7590% (0.46 0.47 0.34) = 7.364% kept QD1 LEU 9 - HB THR 96 14.65 +/- 6.12 10.214% * 5.2065% (0.09 0.93 0.34) = 4.348% kept QD2 LEU 9 - HB THR 96 15.41 +/- 6.28 5.615% * 8.4136% (0.15 0.86 0.34) = 3.863% kept QD1 ILE 68 - HB THR 96 7.94 +/- 2.85 9.220% * 2.1023% (0.15 0.21 0.02) = 1.585% kept HG LEU 74 - HB THR 96 10.43 +/- 1.97 3.053% * 2.7369% (0.07 0.63 0.02) = 0.683% kept HG LEU 67 - HB THR 96 12.60 +/- 5.05 12.323% * 0.5708% (0.45 0.02 0.02) = 0.575% kept QG2 ILE 101 - HB THR 96 10.16 +/- 2.47 5.266% * 0.6308% (0.49 0.02 0.02) = 0.272% kept QG2 ILE 48 - HB THR 96 12.97 +/- 2.61 1.683% * 0.6020% (0.47 0.02 0.02) = 0.083% QG2 VAL 40 - HB THR 96 12.67 +/- 3.87 1.459% * 0.3348% (0.26 0.02 0.02) = 0.040% HG2 PRO 59 - HB THR 96 18.00 +/- 4.61 0.651% * 0.5875% (0.46 0.02 0.02) = 0.031% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2502 (0.68, 1.68, 28.25 ppm): 9 chemical-shift based assignments, quality = 0.559, support = 0.781, residual support = 1.7: QD1 ILE 19 - HD3 LYS+ 55 14.95 +/- 3.46 9.009% * 48.8855% (0.63 1.03 2.25) = 51.385% kept HG12 ILE 19 - HD3 LYS+ 55 17.47 +/- 4.10 5.363% * 37.8756% (0.66 0.75 2.25) = 23.702% kept HG2 PRO 59 - HD3 LYS+ 55 10.25 +/- 3.92 21.631% * 8.2073% (0.30 0.36 0.02) = 20.715% kept QG1 VAL 62 - HD3 LYS+ 55 11.95 +/- 4.46 15.779% * 0.8251% (0.54 0.02 0.25) = 1.519% kept HG LEU 67 - HD3 LYS+ 55 15.20 +/- 4.66 4.186% * 2.4068% (0.33 0.10 0.02) = 1.176% kept QG2 VAL 94 - HD3 LYS+ 55 16.24 +/- 3.66 5.456% * 0.9944% (0.65 0.02 0.02) = 0.633% kept QG2 ILE 48 - HD3 LYS+ 55 9.11 +/- 2.88 21.898% * 0.1395% (0.09 0.02 0.02) = 0.356% kept QG2 ILE 101 - HD3 LYS+ 55 14.42 +/- 4.64 12.778% * 0.2039% (0.13 0.02 0.02) = 0.304% kept HB2 LEU 9 - HD3 LYS+ 55 20.83 +/- 5.22 3.899% * 0.4620% (0.30 0.02 0.02) = 0.210% kept Distance limit 5.04 A violated in 5 structures by 1.67 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 = 4.34, residual support = 28.7: O QG2 ILE 19 - HG12 ILE 19 2.62 +/- 0.45 100.000% *100.0000% (0.39 10.0 4.34 28.72) = 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 = 3.17, residual support = 9.04: O HN THR 96 - HB THR 96 3.05 +/- 0.38 59.576% * 96.4654% (0.29 10.0 3.20 9.15) = 97.948% kept HN MET 97 - HB THR 96 3.92 +/- 0.67 36.176% * 3.3193% (0.12 1.0 1.66 3.62) = 2.047% kept HN PHE 21 - HB THR 96 11.74 +/- 2.69 1.538% * 0.0971% (0.29 1.0 0.02 0.02) = 0.003% HN ARG+ 22 - HB THR 96 12.89 +/- 3.03 1.313% * 0.0939% (0.28 1.0 0.02 0.02) = 0.002% HN LEU 17 - HB THR 96 13.04 +/- 2.95 1.396% * 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 = 0.27, support = 0.686, residual support = 3.4: HA MET 97 - HB THR 96 4.97 +/- 0.61 70.640% * 76.0639% (0.28 0.68 3.62) = 93.878% kept HA ASN 89 - HB THR 96 12.52 +/- 2.73 14.634% * 22.6216% (0.07 0.85 0.02) = 5.784% kept HA GLU- 107 - HB THR 96 16.03 +/- 4.74 14.726% * 1.3145% (0.17 0.02 0.02) = 0.338% kept Distance limit 5.50 A violated in 0 structures by 0.08 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): 22 chemical-shift based assignments, quality = 0.155, support = 5.1, residual support = 43.9: O HB2 LEU 67 - QD2 LEU 67 2.72 +/- 0.38 29.634% * 67.6052% (0.14 10.0 5.59 47.59) = 89.251% kept O HB ILE 100 - HG12 ILE 100 2.66 +/- 0.28 30.755% * 4.8806% (0.02 10.0 1.20 21.38) = 6.687% kept HB3 MET 97 - QD2 LEU 67 9.51 +/- 3.32 5.647% * 10.4914% (0.87 1.0 0.50 0.02) = 2.639% kept HB3 MET 126 - QD2 LEU 67 17.83 +/- 8.34 3.926% * 3.2381% (0.58 1.0 0.23 0.02) = 0.566% kept HB3 ARG+ 22 - QD2 LEU 67 10.94 +/- 2.52 0.907% * 9.8953% (0.83 1.0 0.49 0.02) = 0.400% kept HB VAL 99 - HG12 ILE 100 6.02 +/- 1.21 4.339% * 0.8898% (0.02 1.0 1.93 10.63) = 0.172% kept HG12 ILE 101 - HG12 ILE 100 6.60 +/- 1.50 4.792% * 0.5897% (0.02 1.0 1.45 12.50) = 0.126% kept HB ILE 100 - QD2 LEU 67 10.35 +/- 4.07 2.721% * 0.9680% (0.14 1.0 0.29 0.02) = 0.117% kept HB2 HIS+ 8 - QD2 LEU 67 16.58 +/- 3.63 0.433% * 0.4343% (0.90 1.0 0.02 0.02) = 0.008% HB3 ARG+ 22 - HG12 ILE 100 9.33 +/- 2.81 3.020% * 0.0486% (0.10 1.0 0.02 0.02) = 0.007% HG3 ARG+ 84 - QD2 LEU 67 16.25 +/- 3.82 0.328% * 0.4343% (0.90 1.0 0.02 0.02) = 0.006% HB3 MET 97 - HG12 ILE 100 8.42 +/- 2.22 1.731% * 0.0508% (0.10 1.0 0.02 0.02) = 0.004% HG12 ILE 101 - QD2 LEU 67 11.04 +/- 3.32 1.028% * 0.0676% (0.14 1.0 0.02 0.02) = 0.003% HG3 ARG+ 84 - HG12 ILE 100 14.54 +/- 3.87 1.275% * 0.0522% (0.11 1.0 0.02 0.02) = 0.003% HB VAL 99 - QD2 LEU 67 11.30 +/- 2.68 0.780% * 0.0767% (0.16 1.0 0.02 0.02) = 0.003% HD3 LYS+ 55 - QD2 LEU 67 13.07 +/- 3.89 0.673% * 0.0767% (0.16 1.0 0.02 0.02) = 0.002% HG LEU 23 - HG12 ILE 100 10.39 +/- 2.69 4.109% * 0.0104% (0.02 1.0 0.02 0.02) = 0.002% HG LEU 23 - QD2 LEU 67 11.55 +/- 1.84 0.456% * 0.0867% (0.18 1.0 0.02 0.02) = 0.002% HB2 LEU 67 - HG12 ILE 100 11.81 +/- 4.32 2.687% * 0.0081% (0.02 1.0 0.02 0.02) = 0.001% HB3 MET 126 - HG12 ILE 100 19.72 +/- 8.50 0.233% * 0.0340% (0.07 1.0 0.02 0.02) = 0.000% HB2 HIS+ 8 - HG12 ILE 100 18.88 +/- 4.14 0.122% * 0.0522% (0.11 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG12 ILE 100 16.65 +/- 4.47 0.402% * 0.0092% (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 = 0.75, support = 4.41, residual support = 18.4: T HG LEU 74 - QD2 LEU 67 9.64 +/- 3.26 16.464% * 93.4020% (0.84 10.00 4.49 16.17) = 85.690% kept HB ILE 68 - QD2 LEU 67 4.42 +/- 0.94 41.713% * 4.7688% (0.20 1.00 4.21 36.42) = 11.084% kept HG LEU 74 - HG12 ILE 100 5.70 +/- 2.13 31.987% * 1.8011% (0.10 1.00 3.11 15.76) = 3.210% kept T HB ILE 68 - HG12 ILE 100 10.20 +/- 3.92 9.836% * 0.0281% (0.03 10.00 0.02 0.37) = 0.015% Distance limit 5.04 A violated in 0 structures by 0.00 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 = 0.516, support = 1.3, residual support = 20.5: QD2 LEU 43 - QD2 LEU 67 3.82 +/- 1.80 55.518% * 52.1255% (0.80 0.45 8.82) = 57.608% kept QG2 ILE 68 - QD2 LEU 67 4.46 +/- 0.88 44.482% * 47.8745% (0.13 2.45 36.42) = 42.392% kept Distance limit 5.39 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 = 0.515, support = 1.14, residual support = 16.1: QD1 LEU 74 - QD2 LEU 67 8.28 +/- 3.22 37.801% * 96.3496% (0.55 1.15 16.17) = 94.132% kept QD1 LEU 74 - HG12 ILE 100 5.73 +/- 2.16 62.199% * 3.6504% (0.02 0.99 15.76) = 5.868% kept Distance limit 5.50 A violated in 3 structures by 0.41 A, kept. Peak 2532 (8.47, 0.72, 27.60 ppm): 12 chemical-shift based assignments, quality = 0.0412, support = 7.47, residual support = 115.7: HN LEU 74 - HG LEU 74 3.47 +/- 0.85 62.620% * 70.0679% (0.04 7.84 123.16) = 93.878% kept HN GLU- 18 - HG LEU 74 10.46 +/- 3.83 15.714% * 15.2805% (0.04 1.97 0.78) = 5.137% kept HN GLY 92 - HG LEU 74 9.47 +/- 2.38 5.783% * 4.9028% (0.06 0.35 0.02) = 0.607% kept HN GLU- 107 - HG LEU 74 12.22 +/- 2.32 3.220% * 2.2695% (0.07 0.15 0.02) = 0.156% kept HN LYS+ 113 - HG2 PRO 59 22.64 +/- 6.50 1.433% * 1.5392% (0.36 0.02 0.02) = 0.047% HN GLU- 10 - HG2 PRO 59 20.07 +/- 5.37 3.754% * 0.5550% (0.13 0.02 0.02) = 0.045% HN GLY 92 - HG2 PRO 59 20.02 +/- 4.13 1.239% * 1.5392% (0.36 0.02 0.02) = 0.041% HN GLU- 18 - HG2 PRO 59 17.71 +/- 4.76 2.223% * 0.8561% (0.20 0.02 0.02) = 0.041% HN LEU 74 - HG2 PRO 59 17.17 +/- 4.88 1.231% * 0.9869% (0.23 0.02 0.02) = 0.026% HN GLU- 107 - HG2 PRO 59 22.33 +/- 4.41 0.319% * 1.6235% (0.38 0.02 0.02) = 0.011% HN LYS+ 113 - HG LEU 74 14.77 +/- 3.06 1.578% * 0.2787% (0.06 0.02 0.02) = 0.009% HN GLU- 10 - HG LEU 74 18.30 +/- 3.08 0.887% * 0.1005% (0.02 0.02 0.02) = 0.002% 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 = 0.246, support = 4.86, residual support = 30.0: O HA PRO 86 - HG3 PRO 86 3.96 +/- 0.03 38.387% * 82.6268% (0.25 10.0 4.93 31.74) = 93.646% kept HA ASN 89 - HG3 PRO 86 5.96 +/- 1.62 15.742% * 12.7849% (0.19 1.0 4.05 5.19) = 5.942% kept HA GLU- 50 - HG3 ARG+ 53 9.38 +/- 1.72 3.982% * 2.1778% (0.27 1.0 0.48 0.42) = 0.256% kept HA VAL 73 - HG3 PRO 86 10.99 +/- 2.20 2.623% * 0.6567% (0.17 1.0 0.23 0.02) = 0.051% HA ALA 103 - HG3 PRO 86 8.21 +/- 2.51 9.767% * 0.0913% (0.28 1.0 0.02 0.02) = 0.026% HA ILE 101 - HG3 ARG+ 53 16.65 +/- 4.30 3.750% * 0.1241% (0.38 1.0 0.02 0.02) = 0.014% HA ILE 101 - HG3 PRO 86 11.00 +/- 3.33 5.438% * 0.0718% (0.22 1.0 0.02 0.02) = 0.012% HA ILE 100 - HG3 ARG+ 53 16.55 +/- 4.18 2.638% * 0.1306% (0.40 1.0 0.02 0.02) = 0.010% HA ILE 100 - HG3 PRO 86 13.46 +/- 3.77 3.165% * 0.0756% (0.23 1.0 0.02 0.02) = 0.007% HA ALA 103 - HG3 ARG+ 53 16.76 +/- 4.72 1.506% * 0.1577% (0.48 1.0 0.02 0.02) = 0.007% HA LYS+ 32 - HG3 PRO 86 14.02 +/- 3.88 1.582% * 0.0887% (0.27 1.0 0.02 0.02) = 0.004% HA LYS+ 32 - HG3 ARG+ 53 16.83 +/- 3.76 0.802% * 0.1532% (0.46 1.0 0.02 0.02) = 0.004% HA ASN 89 - HG3 ARG+ 53 18.28 +/- 4.30 0.974% * 0.1090% (0.33 1.0 0.02 0.02) = 0.003% HA PRO 86 - HG3 ARG+ 53 20.85 +/- 6.09 0.740% * 0.1427% (0.43 1.0 0.02 0.02) = 0.003% HA ASN 76 - HG3 PRO 86 14.07 +/- 3.06 1.506% * 0.0600% (0.18 1.0 0.02 0.02) = 0.003% HA VAL 73 - HG3 ARG+ 53 20.41 +/- 3.88 0.676% * 0.0980% (0.30 1.0 0.02 0.02) = 0.002% HA VAL 99 - HG3 PRO 86 15.62 +/- 3.95 1.776% * 0.0371% (0.11 1.0 0.02 0.02) = 0.002% HA VAL 99 - HG3 ARG+ 53 16.84 +/- 4.53 1.026% * 0.0641% (0.19 1.0 0.02 0.02) = 0.002% HA ASN 76 - HG3 ARG+ 53 22.44 +/- 4.81 0.506% * 0.1036% (0.31 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HG3 PRO 86 17.89 +/- 4.04 0.979% * 0.0520% (0.16 1.0 0.02 0.02) = 0.002% HA CYS 123 - HG3 ARG+ 53 25.71 +/- 6.52 0.653% * 0.0702% (0.21 1.0 0.02 0.02) = 0.001% HA CYS 123 - HG3 PRO 86 16.29 +/- 3.14 0.753% * 0.0407% (0.12 1.0 0.02 0.02) = 0.001% HA SER 77 - HG3 PRO 86 15.75 +/- 2.48 0.754% * 0.0305% (0.09 1.0 0.02 0.02) = 0.001% HA SER 77 - HG3 ARG+ 53 23.77 +/- 4.55 0.273% * 0.0527% (0.16 1.0 0.02 0.02) = 0.000% 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 = 0.416, support = 1.43, residual support = 2.33: HA THR 106 - HG3 ARG+ 84 10.22 +/- 4.72 21.325% * 26.3754% (0.41 1.69 1.44) = 49.293% kept HA ASN 89 - HG3 ARG+ 84 10.62 +/- 1.58 4.613% * 40.0754% (0.55 1.93 0.57) = 16.203% kept HA VAL 73 - HG3 ARG+ 84 10.88 +/- 2.70 9.706% * 16.5969% (0.51 0.86 0.13) = 14.118% kept HA SER 85 - HG3 ARG+ 84 5.84 +/- 0.92 28.467% * 5.0531% (0.13 1.06 12.00) = 12.606% kept HA LEU 90 - HG3 ARG+ 84 11.78 +/- 3.18 7.714% * 9.7850% (0.51 0.51 0.02) = 6.615% kept HA ALA 91 - HG3 ARG+ 84 12.25 +/- 3.30 8.682% * 0.7262% (0.14 0.13 0.02) = 0.553% kept HA PRO 104 - HG3 ARG+ 84 10.32 +/- 3.03 10.570% * 0.4796% (0.63 0.02 0.02) = 0.444% kept HA PRO 112 - HG3 ARG+ 84 14.92 +/- 4.04 4.452% * 0.2546% (0.33 0.02 0.02) = 0.099% HA ILE 29 - HG3 ARG+ 84 18.93 +/- 4.26 1.368% * 0.3875% (0.51 0.02 0.02) = 0.046% HA VAL 65 - HG3 ARG+ 84 21.96 +/- 5.87 1.517% * 0.0747% (0.10 0.02 0.02) = 0.010% HA PRO 52 - HG3 ARG+ 84 23.84 +/- 5.23 0.887% * 0.0958% (0.13 0.02 0.02) = 0.007% HD3 PRO 59 - HG3 ARG+ 84 22.18 +/- 4.51 0.696% * 0.0958% (0.13 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 2536 (3.90, 2.14, 27.77 ppm): 13 chemical-shift based assignments, quality = 0.426, support = 5.25, residual support = 61.6: HA ASN 89 - HG2 PRO 104 2.48 +/- 0.91 42.971% * 97.8782% (0.43 5.26 61.70) = 99.842% kept HA LEU 74 - HG2 PRO 104 6.86 +/- 2.84 16.353% * 0.0785% (0.09 0.02 6.95) = 0.030% HB2 SER 85 - HG2 PRO 104 5.55 +/- 2.22 15.699% * 0.0785% (0.09 0.02 0.02) = 0.029% HD2 PRO 86 - HG2 PRO 104 6.40 +/- 1.70 4.835% * 0.2246% (0.26 0.02 0.24) = 0.026% HB THR 96 - HG2 PRO 104 11.69 +/- 3.10 10.662% * 0.0989% (0.11 0.02 0.02) = 0.025% HA THR 96 - HG2 PRO 104 10.88 +/- 2.57 2.864% * 0.3032% (0.35 0.02 0.02) = 0.021% HD2 PRO 116 - HG2 PRO 104 10.39 +/- 2.42 2.331% * 0.1931% (0.22 0.02 0.02) = 0.011% HB2 SER 77 - HG2 PRO 104 13.49 +/- 1.97 0.615% * 0.3314% (0.38 0.02 0.02) = 0.005% HB3 SER 77 - HG2 PRO 104 12.74 +/- 2.20 0.910% * 0.1581% (0.18 0.02 0.02) = 0.003% HA LYS+ 44 - HG2 PRO 104 15.43 +/- 2.06 0.366% * 0.3172% (0.36 0.02 0.02) = 0.003% HB3 CYS 121 - HG2 PRO 104 14.10 +/- 3.75 1.443% * 0.0537% (0.06 0.02 0.02) = 0.002% HA ILE 48 - HG2 PRO 104 14.78 +/- 2.31 0.602% * 0.1212% (0.14 0.02 0.02) = 0.002% HA VAL 125 - HG2 PRO 104 19.05 +/- 5.17 0.347% * 0.1631% (0.19 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): 20 chemical-shift based assignments, quality = 0.171, support = 4.35, residual support = 30.0: O T HD3 PRO 86 - HG3 PRO 86 2.39 +/- 0.21 38.051% * 25.4002% (0.14 10.0 10.00 5.62 31.74) = 46.949% kept O HD3 PRO 86 - HG2 PRO 86 2.78 +/- 0.20 24.747% * 38.5134% (0.21 10.0 1.00 3.38 31.74) = 46.298% kept T HB3 SER 88 - HG3 PRO 86 5.89 +/- 1.67 4.170% * 14.4766% (0.08 1.0 10.00 2.18 2.28) = 2.932% kept T HD3 PRO 116 - HG2 PRO 86 7.55 +/- 5.23 4.660% * 6.6724% (0.07 1.0 10.00 1.04 10.71) = 1.510% kept HA ASN 89 - HG3 PRO 86 5.96 +/- 1.62 3.479% * 4.9615% (0.14 1.0 1.00 4.05 5.19) = 0.838% kept HA ASN 89 - HG2 PRO 86 6.63 +/- 1.65 3.259% * 4.7363% (0.20 1.0 1.00 2.55 5.19) = 0.750% kept HA VAL 87 - HG3 PRO 86 5.31 +/- 0.50 3.499% * 1.8096% (0.06 1.0 1.00 3.20 21.49) = 0.308% kept HA VAL 87 - HG2 PRO 86 6.23 +/- 0.47 2.223% * 1.4727% (0.09 1.0 1.00 1.72 21.49) = 0.159% kept HB2 SER 85 - HG3 PRO 86 5.36 +/- 0.87 4.362% * 0.5659% (0.03 1.0 1.00 2.35 3.43) = 0.120% kept HB3 SER 88 - HG2 PRO 86 6.91 +/- 1.39 2.103% * 1.1465% (0.12 1.0 1.00 1.04 2.28) = 0.117% kept T HD3 PRO 116 - HG3 PRO 86 7.41 +/- 4.76 3.867% * 0.0849% (0.05 1.0 10.00 0.02 10.71) = 0.016% HB2 SER 85 - HG2 PRO 86 5.62 +/- 0.73 3.334% * 0.0073% (0.04 1.0 1.00 0.02 3.43) = 0.001% HA2 GLY 92 - HG2 PRO 86 10.88 +/- 2.71 0.791% * 0.0203% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 92 - HG3 PRO 86 10.58 +/- 2.32 0.701% * 0.0134% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HG2 PRO 86 19.20 +/- 3.99 0.142% * 0.0270% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 86 17.06 +/- 2.43 0.128% * 0.0218% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HG2 PRO 86 18.10 +/- 2.62 0.102% * 0.0229% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HG3 PRO 86 18.80 +/- 3.90 0.124% * 0.0178% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG3 PRO 86 16.55 +/- 2.43 0.140% * 0.0144% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HG3 PRO 86 17.47 +/- 2.64 0.118% * 0.0151% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.50 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 = 6.08, residual support = 59.9: HA ASN 89 - HG3 PRO 104 3.33 +/- 0.58 76.118% * 86.4977% (0.23 6.20 61.70) = 96.884% kept HA ASN 89 - HG2 PRO 86 6.63 +/- 1.65 16.879% * 12.4416% (0.08 2.55 5.19) = 3.090% kept HD2 PRO 112 - HG3 PRO 104 13.00 +/- 1.82 1.670% * 0.3870% (0.32 0.02 0.02) = 0.010% HA ILE 48 - HG3 PRO 104 14.75 +/- 2.40 1.379% * 0.3989% (0.33 0.02 0.02) = 0.008% HD2 PRO 112 - HG2 PRO 86 11.80 +/- 3.10 3.026% * 0.1353% (0.11 0.02 0.02) = 0.006% HA ILE 48 - HG2 PRO 86 17.06 +/- 2.43 0.928% * 0.1394% (0.12 0.02 0.02) = 0.002% Distance limit 4.96 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 = 8.05: O HD2 PRO 112 - HG2 PRO 112 2.62 +/- 0.29 95.999% * 99.3468% (0.37 10.0 1.00 8.05) = 99.994% kept HA ASN 89 - HG2 PRO 112 12.16 +/- 2.16 1.512% * 0.2080% (0.38 1.0 0.02 0.02) = 0.003% HD2 PRO 104 - HG2 PRO 112 12.74 +/- 2.15 1.387% * 0.0976% (0.18 1.0 0.02 0.02) = 0.001% HA ILE 48 - HG2 PRO 112 20.15 +/- 4.67 0.426% * 0.2934% (0.54 1.0 0.02 0.02) = 0.001% HD2 PRO 31 - HG2 PRO 112 17.00 +/- 3.96 0.676% * 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 = 0.0632, support = 2.87, residual support = 28.8: HA ASN 89 - HG LEU 90 6.66 +/- 0.49 32.705% * 65.2065% (0.07 1.00 3.24 34.84) = 80.624% kept HA ASN 89 - HG LEU 74 7.30 +/- 1.98 28.708% * 12.1908% (0.02 1.00 1.76 5.64) = 13.231% kept HA LEU 23 - HG LEU 74 12.07 +/- 3.01 9.481% * 12.3072% (0.08 1.00 0.51 0.02) = 4.411% kept HA LEU 23 - HG LEU 90 16.77 +/- 5.39 11.561% * 1.3939% (0.23 1.00 0.02 0.02) = 0.609% kept HE3 LYS+ 63 - HG LEU 90 24.17 +/- 6.82 8.494% * 1.5234% (0.25 1.00 0.02 0.02) = 0.489% kept T HE3 LYS+ 63 - HG LEU 74 20.04 +/- 3.40 1.547% * 5.2509% (0.09 10.00 0.02 0.02) = 0.307% kept HD3 ARG+ 53 - HG LEU 90 21.29 +/- 5.62 4.450% * 1.5821% (0.26 1.00 0.02 0.02) = 0.266% kept HD3 ARG+ 53 - HG LEU 74 17.18 +/- 3.30 3.053% * 0.5453% (0.09 1.00 0.02 0.02) = 0.063% Distance limit 5.50 A violated in 1 structures by 0.41 A, kept. Peak 2542 (3.18, 1.66, 27.58 ppm): 10 chemical-shift based assignments, quality = 0.906, support = 1.88, residual support = 35.7: O HD3 ARG+ 84 - HG3 ARG+ 84 2.65 +/- 0.26 73.718% * 98.3639% (0.91 10.0 1.88 35.67) = 99.969% kept HA ASN 89 - HG3 ARG+ 84 10.62 +/- 1.58 1.456% * 1.4805% (0.13 1.0 1.93 0.57) = 0.030% HA ASN 89 - HG12 ILE 101 8.99 +/- 2.45 16.033% * 0.0025% (0.02 1.0 0.02 2.94) = 0.001% HD3 ARG+ 84 - HG12 ILE 101 13.11 +/- 2.90 1.174% * 0.0170% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG12 ILE 101 13.81 +/- 4.62 5.174% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% HB3 PHE 34 - HG3 ARG+ 84 21.60 +/- 3.64 0.190% * 0.0761% (0.66 1.0 0.02 0.02) = 0.000% HB3 PHE 34 - HG12 ILE 101 16.15 +/- 3.31 1.076% * 0.0123% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 20.63 +/- 4.48 0.287% * 0.0217% (0.19 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 ARG+ 84 22.50 +/- 3.84 0.169% * 0.0194% (0.17 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HG12 ILE 101 18.05 +/- 3.33 0.723% * 0.0031% (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 = 0.467: HA1 GLY 58 - HG2 PRO 104 15.08 +/- 3.55 37.860% * 37.8364% (0.40 0.02 1.01) = 45.158% kept HB2 PHE 34 - HG2 PRO 104 14.08 +/- 3.29 43.660% * 23.4693% (0.25 0.02 0.02) = 32.301% kept HB3 ASP- 36 - HG2 PRO 104 19.09 +/- 3.95 18.480% * 38.6943% (0.41 0.02 0.02) = 22.541% kept Distance limit 5.50 A violated in 19 structures by 6.15 A, eliminated. Peak unassigned. Peak 2547 (2.58, 2.08, 27.66 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 0.02, residual support = 0.02: HA1 GLY 58 - HG3 ARG+ 53 9.66 +/- 2.23 39.830% * 34.1863% (0.77 0.02 0.02) = 70.258% kept HB2 PHE 34 - HG3 ARG+ 53 20.40 +/- 4.15 10.083% * 22.6008% (0.51 0.02 0.02) = 11.758% kept HB3 ASP- 36 - HG3 ARG+ 53 24.86 +/- 5.52 6.502% * 34.9161% (0.79 0.02 0.02) = 11.714% kept HA1 GLY 58 - HG3 PRO 86 16.96 +/- 4.84 18.163% * 3.0930% (0.07 0.02 0.02) = 2.899% kept HB3 ASP- 36 - HG3 PRO 86 21.54 +/- 6.42 11.989% * 3.1590% (0.07 0.02 0.02) = 1.954% kept HB2 PHE 34 - HG3 PRO 86 16.84 +/- 4.86 13.433% * 2.0448% (0.05 0.02 0.02) = 1.417% kept Distance limit 5.50 A violated in 16 structures by 3.17 A, eliminated. Peak unassigned. Peak 2551 (2.30, 2.02, 27.54 ppm): 10 chemical-shift based assignments, quality = 0.0972, support = 5.31, residual support = 31.7: O HB2 PRO 86 - HG3 PRO 86 2.40 +/- 0.22 29.722% * 25.5459% (0.10 10.0 1.00 4.49 31.74) = 31.030% kept O HB3 PRO 86 - HG2 PRO 86 2.39 +/- 0.20 29.760% * 23.3764% (0.09 10.0 1.00 5.47 31.74) = 28.431% kept O HB2 PRO 86 - HG2 PRO 86 2.74 +/- 0.19 20.065% * 32.1922% (0.12 10.0 1.00 5.83 31.74) = 26.399% kept O HB3 PRO 86 - HG3 PRO 86 2.84 +/- 0.23 18.650% * 18.5501% (0.07 10.0 1.00 5.82 31.74) = 14.139% kept T HG3 GLU- 64 - HG3 PRO 86 21.03 +/- 3.86 0.081% * 0.2606% (0.10 1.0 10.00 0.02 0.02) = 0.001% HB2 TYR 83 - HG2 PRO 86 10.08 +/- 1.95 0.603% * 0.0060% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 PRO 86 17.51 +/- 4.87 0.184% * 0.0174% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HG3 PRO 86 10.31 +/- 1.95 0.663% * 0.0047% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 PRO 86 16.96 +/- 4.84 0.207% * 0.0138% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HG2 PRO 86 21.52 +/- 3.77 0.063% * 0.0328% (0.12 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 2557 (2.04, 1.63, 27.60 ppm): 32 chemical-shift based assignments, quality = 0.474, support = 3.02, residual support = 10.4: HB3 GLU- 75 - HG12 ILE 101 5.66 +/- 2.07 21.828% * 51.1987% (0.48 1.00 3.52 12.65) = 81.853% kept HB3 GLU- 107 - HG3 ARG+ 84 12.79 +/- 5.39 9.012% * 10.5378% (0.41 1.00 0.86 0.11) = 6.956% kept HB3 GLU- 75 - HG3 ARG+ 84 10.53 +/- 2.39 4.244% * 12.3785% (0.28 1.00 1.45 0.02) = 3.847% kept HG3 PRO 86 - HG3 ARG+ 84 9.33 +/- 1.76 5.337% * 9.7384% (0.45 1.00 0.73 0.18) = 3.807% kept T HB3 LYS+ 110 - HG12 ILE 101 15.03 +/- 3.54 6.135% * 4.5855% (0.76 10.00 0.02 0.02) = 2.061% kept T HB3 LYS+ 110 - HG3 ARG+ 84 13.83 +/- 3.21 2.259% * 2.6830% (0.45 10.00 0.02 0.02) = 0.444% kept HG3 PRO 86 - HG12 ILE 101 11.48 +/- 3.66 7.551% * 0.4586% (0.76 1.00 0.02 0.02) = 0.254% kept T HB2 LYS+ 44 - HG12 ILE 101 16.00 +/- 3.81 1.276% * 2.4613% (0.41 10.00 0.02 0.02) = 0.230% kept HB3 PRO 31 - HG12 ILE 101 12.44 +/- 3.44 3.589% * 0.2461% (0.41 1.00 0.02 0.02) = 0.065% HB VAL 62 - HG12 ILE 101 17.06 +/- 3.76 1.522% * 0.4586% (0.76 1.00 0.02 0.02) = 0.051% HB2 GLU- 45 - HG12 ILE 101 15.96 +/- 4.49 1.578% * 0.3746% (0.62 1.00 0.02 0.02) = 0.043% HB3 GLU- 107 - HG12 ILE 101 14.89 +/- 3.54 1.356% * 0.4196% (0.70 1.00 0.02 0.02) = 0.042% HG3 ARG+ 53 - HG12 ILE 101 17.87 +/- 5.31 6.489% * 0.0819% (0.14 1.00 0.02 0.02) = 0.039% HB3 GLU- 45 - HG12 ILE 101 15.87 +/- 4.29 1.397% * 0.3575% (0.60 1.00 0.02 0.02) = 0.037% HB3 GLU- 10 - HG12 ILE 101 18.84 +/- 4.21 1.164% * 0.4058% (0.68 1.00 0.02 0.02) = 0.035% T HB2 LYS+ 44 - HG3 ARG+ 84 22.14 +/- 3.78 0.317% * 1.4401% (0.24 10.00 0.02 0.02) = 0.033% HG2 GLU- 64 - HG12 ILE 101 17.99 +/- 4.56 4.215% * 0.0926% (0.15 1.00 0.02 0.02) = 0.029% HG2 PRO 116 - HG12 ILE 101 13.40 +/- 4.00 2.526% * 0.1444% (0.24 1.00 0.02 0.02) = 0.027% HB2 GLU- 18 - HG12 ILE 101 12.72 +/- 3.47 4.079% * 0.0722% (0.12 1.00 0.02 0.02) = 0.022% HG2 PRO 116 - HG3 ARG+ 84 11.99 +/- 4.43 3.252% * 0.0845% (0.14 1.00 0.02 0.02) = 0.020% HB3 GLU- 10 - HG3 ARG+ 84 24.52 +/- 5.90 1.088% * 0.2374% (0.40 1.00 0.02 0.02) = 0.019% HB2 PRO 112 - HG12 ILE 101 16.54 +/- 3.45 1.061% * 0.1923% (0.32 1.00 0.02 0.02) = 0.015% HB3 PRO 112 - HG3 ARG+ 84 14.96 +/- 3.74 2.157% * 0.0934% (0.16 1.00 0.02 0.02) = 0.015% HB2 PRO 112 - HG3 ARG+ 84 14.93 +/- 3.38 1.745% * 0.1125% (0.19 1.00 0.02 0.02) = 0.014% HB3 PRO 112 - HG12 ILE 101 16.59 +/- 3.56 1.076% * 0.1596% (0.27 1.00 0.02 0.02) = 0.013% HB3 PRO 31 - HG3 ARG+ 84 18.07 +/- 3.43 0.766% * 0.1440% (0.24 1.00 0.02 0.02) = 0.008% HB VAL 62 - HG3 ARG+ 84 22.80 +/- 4.26 0.355% * 0.2683% (0.45 1.00 0.02 0.02) = 0.007% HB2 GLU- 45 - HG3 ARG+ 84 22.23 +/- 4.09 0.333% * 0.2192% (0.36 1.00 0.02 0.02) = 0.005% HB3 GLU- 45 - HG3 ARG+ 84 22.04 +/- 3.88 0.333% * 0.2092% (0.35 1.00 0.02 0.02) = 0.005% HB2 GLU- 18 - HG3 ARG+ 84 16.34 +/- 4.18 1.167% * 0.0422% (0.07 1.00 0.02 0.02) = 0.004% HG3 ARG+ 53 - HG3 ARG+ 84 22.70 +/- 5.37 0.440% * 0.0479% (0.08 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - HG3 ARG+ 84 24.36 +/- 5.10 0.353% * 0.0542% (0.09 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 2558 (2.03, 1.30, 27.57 ppm): 36 chemical-shift based assignments, quality = 0.187, support = 3.3, residual support = 11.4: HB3 GLU- 75 - HG LEU 74 5.09 +/- 1.06 9.686% * 20.8202% (0.23 1.00 5.35 24.80) = 42.457% kept T HB VAL 105 - HG LEU 74 9.57 +/- 2.89 5.157% * 30.4205% (0.09 10.00 2.71 2.48) = 33.029% kept T HG3 PRO 86 - HG LEU 74 9.95 +/- 2.72 2.938% * 15.2911% (0.35 10.00 0.26 0.02) = 9.458% kept T HB3 PRO 31 - HG LEU 74 10.45 +/- 2.72 1.806% * 10.3937% (0.29 10.00 0.21 0.02) = 3.952% kept HB VAL 105 - QB ALA 103 6.48 +/- 1.22 6.054% * 2.0478% (0.07 1.00 1.67 0.85) = 2.610% kept HB2 GLU- 18 - HG LEU 74 11.23 +/- 3.29 2.325% * 3.5276% (0.11 1.00 1.86 0.78) = 1.727% kept HB2 GLU- 18 - QB ALA 103 7.65 +/- 3.89 8.969% * 0.8419% (0.09 1.00 0.55 1.10) = 1.590% kept HB2 GLU- 45 - QB ALA 103 12.42 +/- 4.38 5.084% * 1.3307% (0.20 1.00 0.40 0.02) = 1.424% kept HG2 PRO 116 - HG LEU 74 11.71 +/- 4.20 2.718% * 2.0629% (0.19 1.00 0.62 0.02) = 1.181% kept HB3 GLU- 45 - QB ALA 103 12.31 +/- 4.27 2.730% * 1.1990% (0.30 1.00 0.24 0.02) = 0.689% kept T HB VAL 62 - HG LEU 74 15.43 +/- 3.59 0.445% * 5.9242% (0.35 10.00 0.10 0.02) = 0.555% kept T HB3 LYS+ 110 - HG LEU 74 14.05 +/- 3.37 0.602% * 1.3543% (0.40 10.00 0.02 0.02) = 0.172% kept HG3 PRO 86 - QB ALA 103 6.52 +/- 2.09 7.712% * 0.0957% (0.28 1.00 0.02 0.02) = 0.155% kept HB3 PRO 31 - QB ALA 103 7.84 +/- 2.74 7.815% * 0.0801% (0.23 1.00 0.02 0.02) = 0.132% kept T HB2 LYS+ 44 - HG LEU 74 14.36 +/- 2.96 0.560% * 0.9922% (0.29 10.00 0.02 0.02) = 0.117% kept T HG2 PRO 86 - HG LEU 74 10.38 +/- 2.84 2.460% * 0.2108% (0.06 10.00 0.02 0.02) = 0.109% kept HB3 GLU- 107 - HG LEU 74 14.48 +/- 2.64 0.471% * 1.0455% (0.40 1.00 0.15 0.02) = 0.104% kept HB3 GLU- 107 - QB ALA 103 11.03 +/- 1.27 0.915% * 0.4926% (0.32 1.00 0.09 0.02) = 0.095% HB VAL 62 - QB ALA 103 13.14 +/- 3.44 3.436% * 0.0957% (0.28 1.00 0.02 0.02) = 0.069% HB3 LYS+ 110 - QB ALA 103 10.05 +/- 2.69 2.688% * 0.1094% (0.32 1.00 0.02 0.02) = 0.062% HG2 PRO 116 - QB ALA 103 9.31 +/- 3.03 3.828% * 0.0537% (0.16 1.00 0.02 0.02) = 0.043% HB3 PRO 112 - QB ALA 103 11.36 +/- 2.67 3.180% * 0.0581% (0.17 1.00 0.02 0.02) = 0.039% HB2 PRO 112 - HG LEU 74 15.12 +/- 3.10 0.377% * 0.4355% (0.24 1.00 0.11 0.02) = 0.035% HB3 PRO 112 - HG LEU 74 15.17 +/- 3.50 0.423% * 0.3778% (0.21 1.00 0.11 0.02) = 0.034% HB2 PRO 112 - QB ALA 103 11.30 +/- 2.48 2.302% * 0.0669% (0.20 1.00 0.02 0.02) = 0.032% HB3 GLU- 75 - QB ALA 103 8.92 +/- 1.77 2.434% * 0.0629% (0.18 1.00 0.02 0.02) = 0.032% HG2 PRO 86 - QB ALA 103 6.92 +/- 2.24 6.954% * 0.0170% (0.05 1.00 0.02 0.02) = 0.025% HB2 LYS+ 44 - QB ALA 103 12.57 +/- 3.31 1.114% * 0.0801% (0.23 1.00 0.02 0.02) = 0.019% HB3 GLU- 45 - HG LEU 74 14.59 +/- 3.59 0.496% * 0.1261% (0.37 1.00 0.02 0.02) = 0.013% HB2 GLU- 45 - HG LEU 74 14.76 +/- 3.76 0.507% * 0.0829% (0.24 1.00 0.02 0.02) = 0.009% HB3 GLU- 10 - QB ALA 103 15.23 +/- 4.67 0.533% * 0.0758% (0.22 1.00 0.02 0.02) = 0.009% HG2 GLU- 64 - QB ALA 103 14.73 +/- 3.15 0.887% * 0.0376% (0.11 1.00 0.02 0.02) = 0.007% HB2 HIS+ 14 - QB ALA 103 13.00 +/- 3.22 1.093% * 0.0218% (0.06 1.00 0.02 0.02) = 0.005% HG2 GLU- 64 - HG LEU 74 16.86 +/- 4.04 0.506% * 0.0466% (0.14 1.00 0.02 0.02) = 0.005% HB3 GLU- 10 - HG LEU 74 18.43 +/- 3.67 0.240% * 0.0939% (0.27 1.00 0.02 0.02) = 0.005% HB2 HIS+ 14 - HG LEU 74 15.76 +/- 4.07 0.558% * 0.0270% (0.08 1.00 0.02 0.02) = 0.003% 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 = 0.106, support = 2.44, residual support = 2.83: T HB3 LYS+ 72 - HG LEU 74 7.29 +/- 1.71 14.939% * 37.8450% (0.10 10.00 2.00 2.18) = 47.579% kept T HB2 LYS+ 66 - HG LEU 74 12.55 +/- 4.65 9.856% * 37.8450% (0.10 10.00 2.29 1.43) = 31.390% kept HB2 PRO 104 - HG LEU 74 7.66 +/- 2.24 14.093% * 10.1956% (0.10 1.00 5.52 6.95) = 12.092% kept HB2 PRO 104 - HG LEU 90 7.93 +/- 2.15 13.806% * 3.1375% (0.23 1.00 0.75 0.02) = 3.645% kept HB VAL 73 - HG LEU 74 6.97 +/- 0.96 13.655% * 1.8814% (0.03 1.00 3.05 23.45) = 2.162% kept T HB3 PRO 59 - HG LEU 74 15.05 +/- 4.71 5.957% * 3.8561% (0.09 10.00 0.23 0.02) = 1.933% kept T HB2 PRO 59 - HG LEU 74 15.11 +/- 4.40 3.316% * 3.0856% (0.07 10.00 0.24 0.02) = 0.861% kept HD3 LYS+ 117 - HG LEU 74 15.31 +/- 5.03 4.365% * 0.3394% (0.02 1.00 0.76 0.02) = 0.125% kept T HB3 PRO 59 - HG LEU 90 20.41 +/- 5.73 0.886% * 0.7571% (0.21 10.00 0.02 0.02) = 0.056% T HB2 PRO 59 - HG LEU 90 20.45 +/- 5.46 0.905% * 0.5863% (0.16 10.00 0.02 0.02) = 0.045% HG3 PRO 112 - HG LEU 90 13.46 +/- 4.85 5.968% * 0.0757% (0.21 1.00 0.02 0.02) = 0.038% HG3 PRO 112 - HG LEU 74 15.11 +/- 3.46 1.977% * 0.1756% (0.09 1.00 0.11 0.02) = 0.029% HB3 LYS+ 72 - HG LEU 90 12.67 +/- 3.80 3.517% * 0.0857% (0.24 1.00 0.02 0.02) = 0.025% HB VAL 73 - HG LEU 90 12.65 +/- 3.16 4.678% * 0.0280% (0.08 1.00 0.02 0.13) = 0.011% HB2 LYS+ 66 - HG LEU 90 18.30 +/- 3.42 0.848% * 0.0857% (0.24 1.00 0.02 0.02) = 0.006% HD3 LYS+ 117 - HG LEU 90 17.05 +/- 3.39 1.233% * 0.0202% (0.06 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Not enough quality. Peak unassigned. Peak 2570 (1.73, 2.03, 27.51 ppm): 18 chemical-shift based assignments, quality = 0.101, support = 0.504, residual support = 0.358: HB3 GLU- 50 - HG3 ARG+ 53 9.71 +/- 1.77 10.614% * 42.8275% (0.13 0.50 0.42) = 46.609% kept HB ILE 48 - HG3 ARG+ 53 11.75 +/- 3.09 9.125% * 37.6769% (0.11 0.51 0.38) = 35.250% kept HB2 ARG+ 84 - HG3 PRO 86 8.54 +/- 1.13 12.465% * 5.9443% (0.02 0.48 0.18) = 7.598% kept HB2 ARG+ 84 - HG2 PRO 86 7.97 +/- 1.34 16.375% * 4.5000% (0.01 0.73 0.18) = 7.555% kept HB2 GLN 16 - HG3 PRO 86 14.31 +/- 4.06 5.389% * 1.0325% (0.08 0.02 0.02) = 0.571% kept HB3 GLU- 50 - HG3 PRO 86 17.24 +/- 4.12 2.880% * 1.5644% (0.12 0.02 0.02) = 0.462% kept HB VAL 94 - HG3 PRO 86 10.36 +/- 2.63 10.496% * 0.3553% (0.03 0.02 0.02) = 0.382% kept HB ILE 48 - HG3 PRO 86 16.71 +/- 2.35 1.883% * 1.3331% (0.10 0.02 0.02) = 0.257% kept HB2 HIS+ 7 - HG3 ARG+ 53 19.55 +/- 7.95 7.199% * 0.3484% (0.03 0.02 0.02) = 0.257% kept HB2 GLN 16 - HG2 PRO 86 14.87 +/- 3.89 4.610% * 0.5159% (0.04 0.02 0.02) = 0.244% kept HB2 GLN 16 - HG3 ARG+ 53 17.97 +/- 3.81 1.838% * 1.1389% (0.08 0.02 0.02) = 0.215% kept HB3 GLU- 50 - HG2 PRO 86 17.72 +/- 4.30 2.363% * 0.7817% (0.06 0.02 0.02) = 0.189% kept HB VAL 94 - HG2 PRO 86 10.78 +/- 2.59 8.194% * 0.1776% (0.01 0.02 0.02) = 0.149% kept HB ILE 48 - HG2 PRO 86 17.29 +/- 2.46 1.643% * 0.6662% (0.05 0.02 0.02) = 0.112% kept HB VAL 94 - HG3 ARG+ 53 20.31 +/- 4.34 1.498% * 0.3919% (0.03 0.02 0.02) = 0.060% HB2 ARG+ 84 - HG3 ARG+ 53 22.34 +/- 5.84 1.538% * 0.2716% (0.02 0.02 0.02) = 0.043% HB2 HIS+ 7 - HG3 PRO 86 22.33 +/- 4.30 0.989% * 0.3159% (0.02 0.02 0.02) = 0.032% HB2 HIS+ 7 - HG2 PRO 86 22.84 +/- 4.36 0.902% * 0.1578% (0.01 0.02 0.02) = 0.015% Distance limit 4.69 A violated in 9 structures by 1.35 A, kept. Not enough quality. Peak unassigned. Peak 2571 (1.67, 1.46, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.0798, support = 2.59, residual support = 3.57: T HB3 MET 97 - HG LEU 74 7.89 +/- 2.26 17.957% * 20.7129% (0.05 10.00 3.76 4.88) = 35.381% kept T HB3 ARG+ 22 - HG LEU 74 10.32 +/- 4.55 15.653% * 16.3206% (0.05 10.00 1.87 4.37) = 24.302% kept T HG3 ARG+ 84 - HG LEU 74 10.69 +/- 2.17 6.311% * 30.9001% (0.08 10.00 3.40 3.99) = 18.552% kept T HG3 ARG+ 84 - HG LEU 90 12.62 +/- 4.30 11.959% * 9.0909% (0.22 10.00 0.21 0.02) = 10.342% kept HB VAL 99 - HG LEU 74 7.82 +/- 2.34 16.692% * 3.3377% (0.07 1.00 2.42 0.69) = 5.300% kept T HB3 MET 126 - HG LEU 74 17.55 +/- 7.85 3.884% * 11.9346% (0.11 10.00 0.56 0.02) = 4.410% kept T HB3 MET 126 - HG LEU 90 22.68 +/- 8.68 7.557% * 1.1707% (0.30 10.00 0.02 0.02) = 0.842% kept T HB2 HIS+ 8 - HG LEU 74 19.46 +/- 3.62 1.268% * 4.9650% (0.08 10.00 0.32 0.02) = 0.599% kept T HB2 HIS+ 8 - HG LEU 90 22.21 +/- 6.69 1.314% * 0.8501% (0.22 10.00 0.02 0.02) = 0.106% kept T HB3 ARG+ 22 - HG LEU 90 16.92 +/- 4.13 2.087% * 0.4813% (0.13 10.00 0.02 0.02) = 0.096% HD3 LYS+ 55 - HG LEU 90 20.11 +/- 7.38 4.451% * 0.0757% (0.20 1.00 0.02 0.02) = 0.032% HD3 LYS+ 55 - HG LEU 74 16.71 +/- 4.39 7.752% * 0.0275% (0.07 1.00 0.02 0.02) = 0.020% HB VAL 99 - HG LEU 90 18.13 +/- 2.97 1.544% * 0.0757% (0.20 1.00 0.02 0.02) = 0.011% HB3 MET 97 - HG LEU 90 16.19 +/- 2.84 1.570% * 0.0570% (0.15 1.00 0.02 0.02) = 0.009% Distance limit 4.46 A violated in 4 structures by 0.99 A, kept. Not enough quality. Peak unassigned. Peak 2572 (1.63, 1.28, 27.62 ppm): 22 chemical-shift based assignments, quality = 0.269, support = 4.71, residual support = 17.5: T HB ILE 100 - HG LEU 74 5.69 +/- 2.09 13.023% * 46.5513% (0.31 10.00 4.97 15.76) = 56.080% kept HG12 ILE 101 - HG LEU 74 4.71 +/- 1.45 17.300% * 13.0208% (0.31 1.00 5.59 33.19) = 20.838% kept T HB3 ARG+ 22 - HG LEU 74 10.32 +/- 4.55 7.514% * 13.4041% (0.09 10.00 1.87 4.37) = 9.317% kept T HB3 MET 97 - HG LEU 74 7.89 +/- 2.26 6.751% * 11.6077% (0.08 10.00 3.76 4.88) = 7.249% kept HB2 LEU 67 - HG LEU 74 11.27 +/- 3.58 5.203% * 11.9677% (0.31 1.00 5.14 16.17) = 5.760% kept HB3 LEU 17 - HG LEU 74 11.85 +/- 4.36 2.934% * 1.5511% (0.10 1.00 1.95 3.10) = 0.421% kept HG LEU 23 - HG LEU 74 11.59 +/- 2.06 1.016% * 1.1820% (0.30 1.00 0.51 0.02) = 0.111% kept HB3 ARG+ 22 - QB ALA 103 9.80 +/- 3.38 2.738% * 0.3553% (0.03 1.00 1.35 0.02) = 0.090% HG12 ILE 101 - QB ALA 103 6.78 +/- 1.67 6.453% * 0.0982% (0.11 1.00 0.12 1.23) = 0.059% HB3 LEU 17 - QB ALA 103 8.83 +/- 3.75 5.110% * 0.0504% (0.04 1.00 0.17 0.02) = 0.024% HD3 LYS+ 32 - QB ALA 103 9.11 +/- 3.89 8.026% * 0.0253% (0.03 1.00 0.12 0.02) = 0.019% HB2 LEU 67 - QB ALA 103 9.89 +/- 3.23 6.427% * 0.0170% (0.11 1.00 0.02 0.02) = 0.010% HG LEU 23 - QB ALA 103 9.50 +/- 2.82 5.486% * 0.0169% (0.11 1.00 0.02 0.02) = 0.009% HB ILE 100 - QB ALA 103 8.17 +/- 1.43 2.806% * 0.0170% (0.11 1.00 0.02 0.02) = 0.004% HG3 LYS+ 78 - HG LEU 74 12.42 +/- 1.87 0.616% * 0.0404% (0.27 1.00 0.02 0.02) = 0.002% HG2 LYS+ 110 - HG LEU 74 15.28 +/- 3.67 0.631% * 0.0245% (0.16 1.00 0.02 0.02) = 0.001% HB3 MET 97 - QB ALA 103 9.23 +/- 2.68 3.424% * 0.0042% (0.03 1.00 0.02 0.02) = 0.001% HG3 LYS+ 110 - QB ALA 103 11.00 +/- 3.04 1.626% * 0.0083% (0.05 1.00 0.02 0.02) = 0.001% HG3 LYS+ 110 - HG LEU 74 14.94 +/- 3.58 0.553% * 0.0227% (0.15 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QB ALA 103 11.14 +/- 2.47 1.216% * 0.0090% (0.06 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - HG LEU 74 13.31 +/- 3.10 0.715% * 0.0116% (0.08 1.00 0.02 0.92) = 0.001% HG3 LYS+ 78 - QB ALA 103 13.87 +/- 2.64 0.433% * 0.0148% (0.10 1.00 0.02 0.02) = 0.001% Distance limit 5.34 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 = 4.56, residual support = 47.4: O HB2 LEU 67 - QD1 LEU 67 2.52 +/- 0.46 72.989% * 97.8486% (0.23 10.0 4.58 47.59) = 99.688% kept HB ILE 100 - QD1 LEU 67 10.45 +/- 4.13 15.237% * 1.4011% (0.23 1.0 0.29 0.02) = 0.298% kept HG12 ILE 101 - QD1 LEU 67 11.49 +/- 3.54 3.668% * 0.0978% (0.23 1.0 0.02 0.02) = 0.005% HD3 LYS+ 32 - QD1 LEU 67 9.78 +/- 2.25 2.410% * 0.0828% (0.19 1.0 0.02 0.27) = 0.003% HG LEU 23 - QD1 LEU 67 11.30 +/- 2.43 1.397% * 0.0879% (0.21 1.0 0.02 0.02) = 0.002% HB3 LEU 17 - QD1 LEU 67 13.07 +/- 2.81 0.924% * 0.0978% (0.23 1.0 0.02 0.02) = 0.001% HB3 LYS+ 32 - QD1 LEU 67 9.60 +/- 1.98 2.171% * 0.0253% (0.06 1.0 0.02 0.27) = 0.001% HG3 LYS+ 78 - QD1 LEU 67 18.32 +/- 4.45 0.417% * 0.1255% (0.29 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 LEU 67 17.66 +/- 3.64 0.392% * 0.1182% (0.28 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - QD1 LEU 67 17.50 +/- 3.78 0.394% * 0.1148% (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 2574 (1.50, 2.03, 27.52 ppm): 24 chemical-shift based assignments, quality = 0.0674, support = 0.367, residual support = 0.02: T HG LEU 74 - HG3 PRO 86 9.95 +/- 2.72 8.315% * 27.2977% (0.03 10.00 0.26 0.02) = 37.135% kept HD3 LYS+ 108 - HG3 PRO 86 12.61 +/- 3.56 6.442% * 16.3266% (0.12 1.00 0.32 0.02) = 17.206% kept HG3 LYS+ 72 - HG3 PRO 86 12.71 +/- 4.18 5.755% * 17.6541% (0.12 1.00 0.37 0.02) = 16.623% kept HG3 LYS+ 72 - HG2 PRO 86 13.12 +/- 4.24 4.983% * 19.2077% (0.06 1.00 0.81 0.02) = 15.658% kept HB2 LYS+ 72 - HG2 PRO 86 12.30 +/- 3.63 4.927% * 9.3672% (0.06 1.00 0.37 0.02) = 7.550% kept T HG LEU 74 - HG2 PRO 86 10.38 +/- 2.84 7.412% * 1.0573% (0.01 10.00 0.02 0.02) = 1.282% kept HB2 LYS+ 72 - HG3 PRO 86 11.90 +/- 3.58 5.871% * 1.0138% (0.12 1.00 0.02 0.02) = 0.974% kept HD3 LYS+ 108 - HG2 PRO 86 12.44 +/- 3.94 7.623% * 0.5168% (0.06 1.00 0.02 0.02) = 0.645% kept HG LEU 43 - HG3 PRO 86 16.84 +/- 4.38 4.076% * 0.6691% (0.08 1.00 0.02 0.02) = 0.446% kept QB ALA 70 - HG3 PRO 86 12.59 +/- 3.38 5.896% * 0.4252% (0.05 1.00 0.02 0.02) = 0.410% kept HG LEU 9 - HG3 ARG+ 53 19.24 +/- 6.52 4.673% * 0.3768% (0.05 1.00 0.02 0.02) = 0.288% kept HB2 LYS+ 72 - HG3 ARG+ 53 20.94 +/- 4.65 1.564% * 1.0828% (0.13 1.00 0.02 0.02) = 0.277% kept HD3 LYS+ 108 - HG3 ARG+ 53 24.80 +/- 6.68 1.440% * 1.1047% (0.13 1.00 0.02 0.02) = 0.260% kept HG3 LYS+ 72 - HG3 ARG+ 53 21.39 +/- 4.78 1.378% * 1.0197% (0.12 1.00 0.02 0.02) = 0.230% kept QB ALA 70 - HG2 PRO 86 13.06 +/- 3.41 4.803% * 0.2125% (0.03 1.00 0.02 0.02) = 0.167% kept QG2 VAL 80 - HG3 PRO 86 10.14 +/- 2.28 6.278% * 0.1596% (0.02 1.00 0.02 0.02) = 0.164% kept HG LEU 43 - HG3 ARG+ 53 17.99 +/- 4.18 1.251% * 0.7146% (0.09 1.00 0.02 0.02) = 0.146% kept HG LEU 43 - HG2 PRO 86 17.53 +/- 4.18 2.473% * 0.3343% (0.04 1.00 0.02 0.02) = 0.135% kept HG LEU 74 - HG3 ARG+ 53 17.04 +/- 3.64 2.905% * 0.2260% (0.03 1.00 0.02 0.02) = 0.107% kept QG2 VAL 80 - HG2 PRO 86 9.91 +/- 2.45 8.180% * 0.0797% (0.01 1.00 0.02 0.02) = 0.107% kept QB ALA 70 - HG3 ARG+ 53 18.19 +/- 4.08 1.333% * 0.4541% (0.05 1.00 0.02 0.02) = 0.099% HG LEU 9 - HG3 PRO 86 22.12 +/- 4.00 0.723% * 0.3528% (0.04 1.00 0.02 0.02) = 0.042% QG2 VAL 80 - HG3 ARG+ 53 20.31 +/- 3.80 1.034% * 0.1704% (0.02 1.00 0.02 0.02) = 0.029% HG LEU 9 - HG2 PRO 86 22.58 +/- 4.06 0.664% * 0.1763% (0.02 1.00 0.02 0.02) = 0.019% Distance limit 5.26 A violated in 4 structures by 0.82 A, kept. Not enough quality. Peak unassigned. Peak 2575 (1.46, 1.68, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.204, support = 0.02, residual support = 1.98: T HG LEU 74 - HG3 ARG+ 84 10.69 +/- 2.17 36.683% * 37.9965% (0.18 10.00 0.02 3.99) = 49.447% kept T HG LEU 90 - HG3 ARG+ 84 12.62 +/- 4.30 29.127% * 41.2951% (0.20 10.00 0.02 0.02) = 42.670% kept HB3 LEU 67 - HG3 ARG+ 84 19.54 +/- 3.77 8.398% * 12.3507% (0.59 1.00 0.02 0.02) = 3.680% kept QB ALA 70 - HG3 ARG+ 84 14.69 +/- 3.31 19.245% * 5.0214% (0.24 1.00 0.02 0.02) = 3.428% kept HB3 LYS+ 60 - HG3 ARG+ 84 22.35 +/- 4.93 6.547% * 3.3362% (0.16 1.00 0.02 0.02) = 0.775% kept Distance limit 4.52 A violated in 16 structures by 4.29 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 = 0.0822, support = 4.54, residual support = 20.8: QG2 VAL 87 - HG3 PRO 86 3.80 +/- 0.83 23.424% * 53.6196% (0.09 4.99 21.49) = 74.141% kept QG2 VAL 87 - HG2 PRO 86 4.67 +/- 0.46 12.158% * 31.5922% (0.07 3.70 21.49) = 22.673% kept QG2 VAL 73 - HG3 PRO 86 9.88 +/- 2.30 3.947% * 4.7216% (0.16 0.23 0.02) = 1.100% kept HG LEU 74 - HG3 PRO 86 9.95 +/- 2.72 5.439% * 3.2664% (0.10 0.26 0.02) = 1.049% kept QG2 VAL 73 - HG2 PRO 86 10.07 +/- 2.55 2.858% * 2.5702% (0.13 0.16 0.02) = 0.434% kept QD1 LEU 17 - HG3 PRO 86 9.92 +/- 4.65 5.689% * 0.2807% (0.11 0.02 0.02) = 0.094% QG2 VAL 105 - HG3 PRO 86 7.18 +/- 2.28 8.280% * 0.1534% (0.06 0.02 0.02) = 0.075% QG2 VAL 99 - HG3 PRO 86 13.44 +/- 3.60 2.765% * 0.4087% (0.16 0.02 0.02) = 0.067% QG2 VAL 105 - HG2 PRO 86 7.35 +/- 2.46 8.866% * 0.1217% (0.05 0.02 0.02) = 0.064% QD1 LEU 17 - HG2 PRO 86 10.34 +/- 4.65 4.293% * 0.2228% (0.09 0.02 0.02) = 0.056% QG1 VAL 105 - HG3 PRO 86 8.56 +/- 2.21 2.709% * 0.2644% (0.11 0.02 0.02) = 0.042% QG1 VAL 105 - HG2 PRO 86 8.59 +/- 2.47 3.346% * 0.2098% (0.08 0.02 0.02) = 0.041% HG LEU 74 - HG2 PRO 86 10.38 +/- 2.84 3.472% * 0.2009% (0.08 0.02 0.02) = 0.041% QG2 VAL 99 - HG2 PRO 86 13.76 +/- 3.53 1.793% * 0.3243% (0.13 0.02 0.02) = 0.034% HG13 ILE 68 - HG3 PRO 86 13.20 +/- 3.30 1.258% * 0.2314% (0.09 0.02 0.02) = 0.017% HG13 ILE 68 - HG2 PRO 86 13.79 +/- 3.17 0.961% * 0.1836% (0.07 0.02 0.02) = 0.010% QG1 VAL 47 - HG3 PRO 86 13.68 +/- 3.00 0.911% * 0.1680% (0.07 0.02 0.02) = 0.009% HG12 ILE 68 - HG3 PRO 86 13.35 +/- 3.18 1.136% * 0.1019% (0.04 0.02 0.02) = 0.007% QG2 ILE 29 - HG3 PRO 86 12.76 +/- 2.85 1.106% * 0.1019% (0.04 0.02 0.02) = 0.007% QD1 LEU 67 - HG3 PRO 86 14.05 +/- 2.61 0.513% * 0.1989% (0.08 0.02 0.02) = 0.006% QG1 VAL 47 - HG2 PRO 86 14.12 +/- 2.81 0.701% * 0.1333% (0.05 0.02 0.02) = 0.006% HG12 ILE 68 - HG2 PRO 86 13.88 +/- 3.16 0.989% * 0.0809% (0.03 0.02 0.02) = 0.005% HG12 ILE 29 - HG3 PRO 86 15.51 +/- 3.33 0.561% * 0.1394% (0.06 0.02 0.02) = 0.005% QG2 ILE 29 - HG2 PRO 86 13.21 +/- 2.87 0.945% * 0.0809% (0.03 0.02 0.02) = 0.005% QD1 LEU 67 - HG2 PRO 86 14.58 +/- 2.58 0.452% * 0.1579% (0.06 0.02 0.02) = 0.004% HG12 ILE 29 - HG2 PRO 86 16.01 +/- 3.51 0.540% * 0.1106% (0.04 0.02 0.02) = 0.004% QG2 VAL 62 - HG3 PRO 86 15.99 +/- 2.60 0.343% * 0.1261% (0.05 0.02 0.02) = 0.003% QG2 VAL 62 - HG2 PRO 86 16.43 +/- 2.40 0.310% * 0.1001% (0.04 0.02 0.02) = 0.002% HG3 LYS+ 63 - HG3 PRO 86 22.40 +/- 3.92 0.124% * 0.0716% (0.03 0.02 0.02) = 0.001% HG3 LYS+ 63 - HG2 PRO 86 22.93 +/- 3.60 0.110% * 0.0568% (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 = 0.354, support = 5.67, residual support = 32.9: T QD1 ILE 101 - HG LEU 74 3.61 +/- 0.81 38.316% * 90.3735% (0.36 10.00 5.78 33.19) = 96.431% kept HG13 ILE 101 - HG LEU 74 5.07 +/- 1.30 19.745% * 4.5797% (0.10 1.00 3.64 33.19) = 2.518% kept QD1 ILE 101 - QB ALA 103 5.50 +/- 1.19 15.102% * 1.2304% (0.13 1.00 0.74 1.23) = 0.517% kept T QD1 LEU 23 - HG LEU 74 8.70 +/- 1.78 4.782% * 3.5800% (0.06 10.00 0.51 0.02) = 0.477% kept HG13 ILE 101 - QB ALA 103 7.16 +/- 1.61 6.966% * 0.1891% (0.04 1.00 0.41 1.23) = 0.037% QD1 LEU 23 - QB ALA 103 7.20 +/- 2.57 15.090% * 0.0472% (0.02 1.00 0.18 0.02) = 0.020% 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 = 0.0501, support = 6.58, residual support = 122.1: O T QD2 LEU 74 - HG LEU 74 2.10 +/- 0.01 90.209% * 81.3550% (0.05 10.0 10.00 6.63 123.16) = 99.117% kept QG2 ILE 68 - HG LEU 74 8.02 +/- 1.81 3.448% * 9.4632% (0.05 1.0 1.00 2.21 6.22) = 0.441% kept QD2 LEU 74 - HG2 PRO 59 13.41 +/- 3.77 3.911% * 8.1939% (0.25 1.0 1.00 0.40 0.02) = 0.433% kept QD2 LEU 43 - HG2 PRO 59 12.53 +/- 2.85 0.719% * 0.4670% (0.28 1.0 1.00 0.02 0.02) = 0.005% QG2 ILE 68 - HG2 PRO 59 12.67 +/- 2.53 0.608% * 0.4273% (0.26 1.0 1.00 0.02 0.02) = 0.004% QD2 LEU 43 - HG LEU 74 10.82 +/- 2.37 1.104% * 0.0936% (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 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 = 0.483, support = 3.68, residual support = 8.17: T HA LEU 90 - HG LEU 17 9.48 +/- 6.26 22.220% * 41.9173% (0.23 10.00 3.17 8.03) = 51.483% kept HA ASN 89 - HG LEU 17 9.16 +/- 5.84 16.144% * 38.8609% (0.76 1.00 5.50 11.55) = 34.679% kept HA PRO 104 - HG LEU 17 10.26 +/- 6.18 15.528% * 6.9194% (0.62 1.00 1.20 0.23) = 5.939% kept HA VAL 73 - HG LEU 17 11.29 +/- 4.55 10.338% * 8.6824% (0.79 1.00 1.18 0.14) = 4.962% kept HA ILE 29 - HG LEU 17 11.32 +/- 2.96 15.584% * 3.3337% (0.86 1.00 0.42 0.12) = 2.872% kept HA VAL 94 - HG LEU 17 10.68 +/- 4.88 11.935% * 0.0519% (0.28 1.00 0.02 0.02) = 0.034% HA PRO 112 - HG LEU 17 16.68 +/- 5.56 2.263% * 0.1666% (0.90 1.00 0.02 0.02) = 0.021% HA THR 106 - HG LEU 17 13.66 +/- 6.15 4.213% * 0.0259% (0.14 1.00 0.02 0.02) = 0.006% HB THR 61 - HG LEU 17 18.70 +/- 5.02 1.775% * 0.0419% (0.23 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 2 structures by 0.41 A, kept. Peak 2618 (4.32, 0.99, 26.96 ppm): 8 chemical-shift based assignments, quality = 0.101, support = 4.16, residual support = 19.3: T HA VAL 73 - HG LEU 74 5.29 +/- 0.89 33.596% * 58.5991% (0.11 10.00 4.72 23.45) = 79.004% kept T HA VAL 94 - HG LEU 74 8.73 +/- 2.31 11.628% * 20.4321% (0.04 10.00 1.80 2.48) = 9.534% kept HA PRO 104 - HG LEU 74 8.04 +/- 2.11 15.486% * 8.1780% (0.08 1.00 3.79 6.95) = 5.082% kept HA ASN 89 - HG LEU 74 7.30 +/- 1.98 17.317% * 4.9206% (0.10 1.00 1.76 5.64) = 3.419% kept T HA ILE 29 - HG LEU 74 10.84 +/- 2.77 11.804% * 4.9943% (0.11 10.00 0.16 0.02) = 2.366% kept T HA LEU 90 - HG LEU 74 10.60 +/- 2.46 5.867% * 2.3411% (0.03 10.00 0.32 0.02) = 0.551% kept HA PRO 112 - HG LEU 74 15.39 +/- 2.99 1.799% * 0.3495% (0.12 1.00 0.11 0.02) = 0.025% T HB THR 61 - HG LEU 74 15.24 +/- 3.42 2.503% * 0.1853% (0.03 10.00 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.05 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 = 0.416, support = 1.27, residual support = 1.19: T QG2 ILE 29 - HG LEU 17 10.21 +/- 3.17 26.484% * 35.1294% (0.32 10.00 0.55 0.12) = 41.624% kept HG LEU 74 - HG LEU 17 11.54 +/- 4.68 25.698% * 31.2771% (0.64 1.00 2.45 3.10) = 35.960% kept T HG12 ILE 29 - HG LEU 17 12.57 +/- 3.49 14.971% * 33.1950% (0.24 10.00 0.70 0.12) = 22.233% kept HG12 ILE 68 - HG LEU 17 10.81 +/- 2.32 20.127% * 0.1278% (0.32 1.00 0.02 0.02) = 0.115% kept QG2 VAL 62 - HG LEU 17 14.92 +/- 3.30 9.806% * 0.1051% (0.26 1.00 0.02 0.02) = 0.046% HG3 LYS+ 63 - HG LEU 17 21.66 +/- 4.31 2.915% * 0.1657% (0.41 1.00 0.02 0.02) = 0.022% Distance limit 4.92 A violated in 12 structures by 2.48 A, kept. Peak 2633 (0.84, 1.56, 27.04 ppm): 14 chemical-shift based assignments, quality = 0.344, support = 4.01, residual support = 56.7: O T QD2 LEU 17 - HG LEU 17 2.11 +/- 0.02 46.964% * 40.3972% (0.35 10.0 10.00 4.48 68.76) = 80.466% kept T QD2 LEU 90 - HG LEU 17 8.44 +/- 5.90 12.331% * 29.9270% (0.26 1.0 10.00 2.30 8.03) = 15.652% kept QD1 LEU 90 - HG LEU 17 8.61 +/- 5.08 15.851% * 2.4148% (0.23 1.0 1.00 1.80 8.03) = 1.623% kept T QG1 VAL 13 - HG LEU 17 7.90 +/- 2.41 2.296% * 7.6566% (0.82 1.0 10.00 0.16 0.02) = 0.746% kept HG LEU 74 - HG LEU 17 11.54 +/- 4.68 2.760% * 5.1778% (0.37 1.0 1.00 2.45 3.10) = 0.606% kept T QD1 ILE 29 - HG LEU 17 11.26 +/- 2.91 1.172% * 11.2923% (0.89 1.0 10.00 0.22 0.12) = 0.561% kept QG1 VAL 94 - HG LEU 17 8.05 +/- 4.07 6.911% * 1.0290% (0.57 1.0 1.00 0.32 0.02) = 0.302% kept QG2 VAL 13 - HG LEU 17 7.47 +/- 2.17 3.978% * 0.1018% (0.89 1.0 1.00 0.02 0.02) = 0.017% T HG2 LYS+ 117 - HG LEU 17 18.77 +/- 6.13 0.148% * 0.9653% (0.84 1.0 10.00 0.02 0.02) = 0.006% T HG3 LYS+ 117 - HG LEU 17 18.17 +/- 5.83 0.163% * 0.8226% (0.72 1.0 10.00 0.02 0.02) = 0.006% HG3 LYS+ 113 - HG LEU 17 17.18 +/- 7.02 2.498% * 0.0524% (0.46 1.0 1.00 0.02 0.02) = 0.006% HG2 LYS+ 113 - HG LEU 17 17.38 +/- 7.29 1.284% * 0.0739% (0.65 1.0 1.00 0.02 0.02) = 0.004% QG2 ILE 100 - HG LEU 17 11.37 +/- 4.18 2.715% * 0.0240% (0.21 1.0 1.00 0.02 0.02) = 0.003% HB ILE 101 - HG LEU 17 12.93 +/- 4.46 0.929% * 0.0653% (0.57 1.0 1.00 0.02 0.02) = 0.003% Distance limit 5.15 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 = 3.0, residual support = 18.4: O HB VAL 80 - HA VAL 80 2.73 +/- 0.24 97.839% * 99.4853% (0.16 10.0 3.00 18.42) = 99.996% kept HB2 PRO 86 - HA VAL 80 12.30 +/- 1.54 1.275% * 0.2175% (0.34 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HA VAL 80 19.96 +/- 4.27 0.431% * 0.2088% (0.33 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HA VAL 80 22.71 +/- 6.27 0.456% * 0.0884% (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 2647 (1.44, 0.86, 26.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2648 (1.32, 4.11, 67.63 ppm): 6 chemical-shift based assignments, quality = 0.0862, support = 1.9, residual support = 13.8: O QG2 THR 46 - HA THR 46 2.70 +/- 0.30 89.846% * 74.2560% (0.09 10.0 1.00 1.92 13.96) = 99.022% kept T QB ALA 103 - HA THR 46 12.67 +/- 3.37 2.570% * 25.4891% (0.17 1.0 10.00 0.33 0.02) = 0.972% kept HB2 LYS+ 55 - HA THR 46 13.18 +/- 4.14 4.813% * 0.0442% (0.05 1.0 1.00 0.02 0.02) = 0.003% HG LEU 74 - HA THR 46 15.32 +/- 3.20 0.933% * 0.1057% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 17 - HA THR 46 17.51 +/- 4.74 1.164% * 0.0396% (0.04 1.0 1.00 0.02 0.02) = 0.001% QB ALA 11 - HA THR 46 17.96 +/- 4.26 0.674% * 0.0653% (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 2649 (0.91, 3.45, 67.57 ppm): 13 chemical-shift based assignments, quality = 0.185, support = 2.42, residual support = 17.9: O QG1 VAL 80 - HA VAL 80 2.42 +/- 0.42 64.851% * 87.7627% (0.18 10.0 2.47 18.42) = 97.360% kept QG2 VAL 73 - HA VAL 80 7.02 +/- 2.94 23.315% * 6.2508% (0.51 1.0 0.49 0.02) = 2.493% kept HG LEU 74 - HA VAL 80 9.34 +/- 1.27 1.600% * 4.3278% (0.34 1.0 0.51 0.17) = 0.118% kept QG2 VAL 105 - HA VAL 80 10.03 +/- 3.43 2.045% * 0.1953% (0.39 1.0 0.02 0.02) = 0.007% QG2 VAL 99 - HA VAL 80 12.13 +/- 3.11 1.577% * 0.2466% (0.50 1.0 0.02 0.02) = 0.007% QG2 VAL 87 - HA VAL 80 11.99 +/- 1.39 1.007% * 0.2375% (0.48 1.0 0.02 0.02) = 0.004% QG1 VAL 105 - HA VAL 80 10.68 +/- 3.98 2.041% * 0.0970% (0.20 1.0 0.02 0.02) = 0.003% QD1 LEU 67 - HA VAL 80 16.15 +/- 3.88 0.445% * 0.2277% (0.46 1.0 0.02 0.02) = 0.002% HG13 ILE 68 - HA VAL 80 15.99 +/- 3.12 0.401% * 0.2466% (0.50 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HA VAL 80 16.76 +/- 4.00 0.431% * 0.2065% (0.42 1.0 0.02 0.02) = 0.002% QG1 VAL 122 - HA VAL 80 11.95 +/- 4.71 1.359% * 0.0563% (0.11 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 80 13.52 +/- 3.37 0.638% * 0.1067% (0.21 1.0 0.02 0.02) = 0.001% HG12 ILE 29 - HA VAL 80 19.15 +/- 4.47 0.291% * 0.0385% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.27 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 = 4.15, residual support = 46.5: O HN VAL 47 - HA VAL 47 2.83 +/- 0.08 86.080% * 98.5606% (0.44 10.0 4.15 46.50) = 99.942% kept HZ2 TRP 51 - HA VAL 47 10.73 +/- 3.00 3.748% * 1.0299% (0.47 1.0 0.20 4.64) = 0.045% QE PHE 34 - HA VAL 47 10.29 +/- 3.06 4.370% * 0.1049% (0.47 1.0 0.02 0.02) = 0.005% HZ PHE 34 - HA VAL 47 11.44 +/- 3.53 3.128% * 0.1049% (0.47 1.0 0.02 0.02) = 0.004% QD PHE 34 - HA VAL 47 11.43 +/- 2.70 2.329% * 0.1049% (0.47 1.0 0.02 0.02) = 0.003% HN ARG+ 84 - HA VAL 47 20.56 +/- 4.39 0.345% * 0.0949% (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 = 0.448, support = 3.9, residual support = 46.5: O QG2 VAL 47 - HA VAL 47 2.40 +/- 0.33 51.917% * 57.0560% (0.49 10.0 3.96 46.50) = 63.800% kept O QG1 VAL 47 - HA VAL 47 2.70 +/- 0.43 39.579% * 42.4564% (0.37 10.0 3.81 46.50) = 36.193% kept QD1 LEU 67 - HA VAL 47 8.31 +/- 1.97 2.337% * 0.0375% (0.32 1.0 0.02 0.02) = 0.002% HG13 ILE 68 - HA VAL 47 10.01 +/- 2.53 1.364% * 0.0325% (0.28 1.0 0.02 0.02) = 0.001% QG1 VAL 122 - HA VAL 47 18.84 +/- 5.13 0.691% * 0.0613% (0.53 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 47 14.37 +/- 3.11 0.712% * 0.0449% (0.39 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HA VAL 47 11.40 +/- 1.78 0.573% * 0.0536% (0.46 1.0 0.02 0.02) = 0.001% QG2 VAL 122 - HA VAL 47 19.10 +/- 5.05 0.707% * 0.0375% (0.32 1.0 0.02 0.02) = 0.001% QG2 ILE 100 - HA VAL 47 11.63 +/- 2.89 0.755% * 0.0191% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HA VAL 47 21.11 +/- 5.66 0.232% * 0.0554% (0.48 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 47 15.35 +/- 3.31 0.332% * 0.0350% (0.30 1.0 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 47 14.40 +/- 3.35 0.355% * 0.0324% (0.28 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HA VAL 47 18.63 +/- 4.15 0.143% * 0.0613% (0.53 1.0 0.02 0.02) = 0.000% QD1 LEU 90 - HA VAL 47 15.41 +/- 3.30 0.303% * 0.0172% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.49 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 = 0.889, support = 1.34, residual support = 0.804: HN LYS+ 32 - QD2 LEU 74 10.05 +/- 2.76 47.991% * 36.4153% (0.91 1.19 0.92) = 50.527% kept HN ASN 57 - QD2 LEU 74 13.08 +/- 2.84 27.523% * 50.7783% (0.87 1.74 0.83) = 40.406% kept HN LYS+ 60 - QD2 LEU 74 13.15 +/- 3.30 24.486% * 12.8064% (0.88 0.43 0.02) = 9.066% kept Distance limit 5.50 A violated in 14 structures by 3.30 A, kept. Peak 2668 (8.47, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.547, support = 6.65, residual support = 121.0: HN LEU 74 - QD2 LEU 74 2.51 +/- 0.83 76.711% * 85.7983% (0.55 6.76 123.16) = 98.270% kept HN GLU- 18 - QD2 LEU 74 8.67 +/- 2.54 8.713% * 7.2774% (0.47 0.66 0.78) = 0.947% kept HN GLY 92 - QD2 LEU 74 7.19 +/- 2.06 8.406% * 5.9680% (0.85 0.30 0.02) = 0.749% kept HN GLU- 107 - QD2 LEU 74 9.75 +/- 2.02 3.985% * 0.4176% (0.90 0.02 0.02) = 0.025% HN LYS+ 113 - QD2 LEU 74 12.25 +/- 2.38 1.328% * 0.3959% (0.85 0.02 0.02) = 0.008% HN GLU- 10 - QD2 LEU 74 15.31 +/- 2.77 0.856% * 0.1428% (0.31 0.02 0.02) = 0.002% 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 = 0.185, support = 0.02, residual support = 0.02: HN LEU 43 - QD2 LEU 74 11.27 +/- 3.22 30.424% * 52.1253% (0.24 0.02 0.02) = 59.962% kept HN MET 126 - QD2 LEU 74 14.66 +/- 5.79 20.676% * 29.5766% (0.14 0.02 0.02) = 23.122% kept HN SER 27 - QD2 LEU 74 11.92 +/- 2.57 25.098% * 9.1491% (0.04 0.02 0.02) = 8.682% kept HN LYS+ 111 - QD2 LEU 74 12.59 +/- 2.70 23.803% * 9.1491% (0.04 0.02 0.02) = 8.234% kept Distance limit 5.50 A violated in 15 structures by 2.66 A, eliminated. Peak unassigned. Peak 2671 (4.99, 0.45, 25.51 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 1.08, residual support = 6.2: HA ILE 68 - QD2 LEU 74 7.21 +/- 2.93 75.664% * 98.9598% (0.90 1.08 6.22) = 99.663% kept HA PHE 34 - QD2 LEU 74 12.65 +/- 2.23 24.336% * 1.0402% (0.51 0.02 0.02) = 0.337% kept Distance limit 5.50 A violated in 9 structures by 1.95 A, kept. Peak 2672 (3.72, 0.47, 25.58 ppm): 5 chemical-shift based assignments, quality = 0.393, support = 1.42, residual support = 5.21: HA ASN 89 - QD2 LEU 74 6.02 +/- 1.08 22.478% * 56.7923% (0.46 1.74 5.64) = 52.414% kept HD3 PRO 104 - QD2 LEU 74 4.45 +/- 1.35 45.835% * 17.1461% (0.19 1.28 6.95) = 32.267% kept HA ILE 48 - QD2 LEU 74 10.85 +/- 3.24 14.486% * 25.1471% (0.59 0.60 0.10) = 14.957% kept HA LEU 43 - QD2 LEU 74 10.17 +/- 3.47 15.518% * 0.5258% (0.37 0.02 0.02) = 0.335% kept HB2 HIS+ 4 - QD2 LEU 74 16.47 +/- 4.49 1.682% * 0.3887% (0.28 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2673 (3.45, 0.48, 25.58 ppm): 9 chemical-shift based assignments, quality = 0.181, support = 1.13, residual support = 2.68: HA ASN 89 - QD2 LEU 74 6.02 +/- 1.08 21.930% * 32.8073% (0.14 1.74 5.64) = 43.572% kept HB2 SER 69 - QD2 LEU 74 8.83 +/- 3.02 14.652% * 20.1812% (0.13 1.11 1.03) = 17.907% kept HA VAL 80 - QD2 LEU 74 7.60 +/- 1.11 13.374% * 21.0960% (0.34 0.44 0.17) = 17.087% kept HD3 PRO 31 - QD2 LEU 74 7.28 +/- 3.11 20.482% * 13.2795% (0.21 0.45 0.02) = 16.472% kept HA ILE 48 - QD2 LEU 74 10.85 +/- 3.24 6.669% * 6.5582% (0.08 0.60 0.10) = 2.649% kept HB THR 79 - QD2 LEU 74 10.43 +/- 1.57 6.289% * 4.5014% (0.14 0.23 0.02) = 1.714% kept HA1 GLY 71 - QD2 LEU 74 7.72 +/- 1.88 11.967% * 0.6242% (0.22 0.02 0.02) = 0.452% kept HA VAL 62 - QD2 LEU 74 12.67 +/- 3.32 2.757% * 0.7374% (0.26 0.02 0.02) = 0.123% kept HA THR 39 - QD2 LEU 74 13.51 +/- 2.97 1.880% * 0.2148% (0.08 0.02 0.02) = 0.024% Distance limit 5.41 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 = 0.246, support = 3.78, residual support = 23.1: HB3 GLU- 75 - QD2 LEU 74 4.18 +/- 1.12 28.826% * 72.6122% (0.25 4.01 24.80) = 93.214% kept HB3 LEU 43 - QD2 LEU 74 9.74 +/- 3.43 10.429% * 5.2241% (0.26 0.28 0.02) = 2.426% kept HA1 GLY 58 - QD2 LEU 74 11.34 +/- 2.90 4.521% * 7.1661% (0.05 1.86 0.99) = 1.443% kept HB2 ASP- 28 - QD2 LEU 74 8.64 +/- 2.25 6.439% * 2.6097% (0.08 0.44 0.02) = 0.748% kept HG3 GLU- 56 - QD2 LEU 74 13.85 +/- 3.28 2.069% * 8.1154% (0.26 0.43 0.02) = 0.748% kept HB2 LEU 43 - QD2 LEU 74 9.33 +/- 3.29 8.981% * 1.6450% (0.08 0.28 0.02) = 0.658% kept HG3 GLN 102 - QD2 LEU 74 5.76 +/- 1.78 19.126% * 0.3887% (0.05 0.12 0.55) = 0.331% kept HB VAL 87 - QD2 LEU 74 10.57 +/- 1.71 4.388% * 1.0469% (0.16 0.09 0.02) = 0.205% kept HB VAL 47 - QD2 LEU 74 11.51 +/- 3.57 4.886% * 0.6460% (0.08 0.11 0.02) = 0.141% kept HB VAL 65 - QD2 LEU 74 12.60 +/- 4.46 6.165% * 0.2461% (0.17 0.02 0.02) = 0.068% HB VAL 125 - QD2 LEU 74 15.00 +/- 5.19 1.244% * 0.1298% (0.09 0.02 0.02) = 0.007% HB2 LYS+ 110 - QD2 LEU 74 12.14 +/- 2.81 1.610% * 0.0948% (0.07 0.02 0.02) = 0.007% HD3 LYS+ 110 - QD2 LEU 74 12.96 +/- 3.12 1.314% * 0.0753% (0.05 0.02 0.02) = 0.004% 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): 10 chemical-shift based assignments, quality = 0.213, support = 1.97, residual support = 14.0: HB3 MET 97 - QD2 LEU 74 6.16 +/- 2.48 18.719% * 22.6083% (0.24 2.09 4.88) = 28.842% kept HG12 ILE 101 - QD2 LEU 74 4.53 +/- 1.55 25.516% * 12.7193% (0.21 1.39 33.19) = 22.119% kept HG3 ARG+ 84 - QD2 LEU 74 8.71 +/- 2.01 9.676% * 25.0885% (0.17 3.37 3.99) = 16.545% kept HB2 LEU 67 - QD2 LEU 74 9.40 +/- 3.80 11.898% * 19.7564% (0.21 2.16 16.17) = 16.020% kept HB ILE 100 - QD2 LEU 74 5.61 +/- 1.77 17.195% * 9.7454% (0.21 1.06 15.76) = 11.420% kept HB3 ARG+ 22 - QD2 LEU 74 9.49 +/- 3.51 7.925% * 8.8703% (0.27 0.75 4.37) = 4.791% kept HB3 MET 126 - QD2 LEU 74 14.35 +/- 7.08 4.097% * 0.7605% (0.05 0.35 0.02) = 0.212% kept HG LEU 23 - QD2 LEU 74 10.31 +/- 1.89 1.806% * 0.2056% (0.23 0.02 0.02) = 0.025% HG3 LYS+ 78 - QD2 LEU 74 10.13 +/- 2.09 2.135% * 0.0966% (0.11 0.02 0.02) = 0.014% HB2 HIS+ 8 - QD2 LEU 74 16.37 +/- 3.58 1.033% * 0.1490% (0.17 0.02 0.02) = 0.010% Distance limit 4.59 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 = 0.201, support = 5.46, residual support = 96.6: O T HG LEU 74 - QD2 LEU 74 2.10 +/- 0.01 82.601% * 29.8487% (0.15 10.0 10.00 6.63 123.16) = 75.170% kept T HB3 LEU 67 - QD2 LEU 74 9.34 +/- 3.66 11.634% * 69.9860% (0.36 1.0 10.00 1.92 16.17) = 24.824% kept QB ALA 70 - QD2 LEU 74 7.37 +/- 1.57 2.675% * 0.0199% (0.10 1.0 1.00 0.02 0.02) = 0.002% HG LEU 90 - QD2 LEU 74 10.20 +/- 1.55 0.971% * 0.0529% (0.26 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 60 - QD2 LEU 74 12.85 +/- 3.50 0.970% * 0.0451% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 55 - QD2 LEU 74 13.96 +/- 2.88 0.581% * 0.0251% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 74 13.48 +/- 3.17 0.569% * 0.0224% (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 2679 (1.19, 0.47, 25.61 ppm): 6 chemical-shift based assignments, quality = 0.492, support = 5.68, residual support = 109.4: O T HG LEU 74 - QD2 LEU 74 2.10 +/- 0.01 53.948% * 36.8410% (0.53 10.0 10.00 6.63 123.16) = 63.128% kept O HB2 LEU 74 - QD2 LEU 74 2.61 +/- 0.41 31.826% * 24.8207% (0.36 10.0 1.00 4.28 123.16) = 25.091% kept T HB ILE 68 - QD2 LEU 74 7.87 +/- 3.11 9.686% * 38.2832% (0.55 1.0 10.00 3.63 6.22) = 11.778% kept HB3 LYS+ 66 - QD2 LEU 74 10.48 +/- 4.20 2.104% * 0.0264% (0.38 1.0 1.00 0.02 1.43) = 0.002% QG2 THR 106 - QD2 LEU 74 8.35 +/- 1.71 1.474% * 0.0202% (0.29 1.0 1.00 0.02 0.91) = 0.001% HG3 PRO 59 - QD2 LEU 74 13.63 +/- 3.56 0.961% * 0.0085% (0.12 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 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 = 0.188, support = 6.38, residual support = 118.0: O HG LEU 74 - QD2 LEU 74 2.10 +/- 0.01 45.338% * 73.6317% (0.19 10.0 6.63 123.16) = 95.431% kept QD1 LEU 67 - QD2 LEU 74 8.46 +/- 3.19 9.061% * 5.9818% (0.24 1.0 1.25 16.17) = 1.549% kept HG13 ILE 68 - QD2 LEU 74 6.95 +/- 2.66 5.358% * 7.9461% (0.21 1.0 1.89 6.22) = 1.217% kept QG2 VAL 105 - QD2 LEU 74 6.11 +/- 1.88 10.941% * 2.5315% (0.28 1.0 0.46 2.48) = 0.792% kept QG2 ILE 100 - QD2 LEU 74 5.26 +/- 1.62 8.443% * 2.6929% (0.09 1.0 1.56 15.76) = 0.650% kept QG1 VAL 80 - QD2 LEU 74 7.32 +/- 1.26 1.399% * 4.9802% (0.35 1.0 0.72 0.17) = 0.199% kept QG1 VAL 47 - QD2 LEU 74 9.37 +/- 3.39 2.396% * 1.5607% (0.27 1.0 0.29 0.02) = 0.107% kept QG1 VAL 122 - QD2 LEU 74 10.17 +/- 4.25 9.837% * 0.1339% (0.34 1.0 0.02 4.34) = 0.038% QG2 VAL 47 - QD2 LEU 74 9.62 +/- 3.16 1.806% * 0.1204% (0.31 1.0 0.02 0.02) = 0.006% QG2 VAL 122 - QD2 LEU 74 10.56 +/- 3.92 1.711% * 0.0730% (0.19 1.0 0.02 4.34) = 0.004% QG2 VAL 87 - QD2 LEU 74 8.83 +/- 1.48 0.779% * 0.0898% (0.23 1.0 0.02 0.02) = 0.002% QG2 VAL 125 - QD2 LEU 74 12.53 +/- 4.39 0.564% * 0.1159% (0.29 1.0 0.02 0.02) = 0.002% QD1 LEU 90 - QD2 LEU 74 7.84 +/- 1.63 1.857% * 0.0309% (0.08 1.0 0.02 0.02) = 0.002% QG1 VAL 40 - QD2 LEU 74 10.94 +/- 2.29 0.510% * 0.1111% (0.28 1.0 0.02 0.02) = 0.002% Distance limit 4.64 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 = 4.25, residual support = 123.2: O T QD1 LEU 74 - QD2 LEU 74 2.04 +/- 0.07 100.000% *100.0000% (0.44 10.0 10.00 4.25 123.16) = 100.000% kept Distance limit 4.58 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 = 0.151, support = 0.692, residual support = 0.236: HN LYS+ 20 - QD1 LEU 90 9.53 +/- 2.97 17.831% * 43.9236% (0.19 0.75 0.24) = 55.458% kept HN VAL 73 - QD1 LEU 90 9.82 +/- 2.84 14.301% * 21.8118% (0.10 0.75 0.13) = 22.087% kept HN VAL 80 - QD1 LEU 90 13.09 +/- 3.12 7.403% * 26.0512% (0.13 0.67 0.46) = 13.656% kept HN VAL 73 - QD1 LEU 17 10.03 +/- 3.43 16.695% * 5.5205% (0.06 0.28 0.14) = 6.526% kept HN LYS+ 20 - QD1 LEU 17 7.10 +/- 1.30 27.404% * 0.7930% (0.13 0.02 0.02) = 1.539% kept HN THR 39 - QD1 LEU 90 15.37 +/- 4.21 5.369% * 0.8208% (0.13 0.02 0.02) = 0.312% kept HN THR 39 - QD1 LEU 17 13.03 +/- 2.76 6.402% * 0.5557% (0.09 0.02 0.02) = 0.252% kept HN VAL 80 - QD1 LEU 17 15.10 +/- 3.24 4.595% * 0.5233% (0.09 0.02 0.02) = 0.170% kept Distance limit 5.50 A violated in 1 structures by 0.48 A, kept. Not enough quality. Peak unassigned. Peak 2694 (7.84, 1.40, 25.25 ppm): 6 chemical-shift based assignments, quality = 0.183, support = 0.02, residual support = 0.02: HD22 ASN 89 - HG3 LYS+ 108 14.44 +/- 3.09 18.536% * 29.7256% (0.23 0.02 0.02) = 44.352% kept HN THR 38 - HG3 LYS+ 108 23.29 +/- 5.24 11.571% * 18.8488% (0.15 0.02 0.02) = 17.556% kept HN LYS+ 63 - HG3 LYS+ 55 11.87 +/- 4.80 34.840% * 5.3462% (0.04 0.02 0.02) = 14.993% kept HN LYS+ 63 - HG3 LYS+ 108 24.96 +/- 4.29 4.463% * 39.5060% (0.31 0.02 0.02) = 14.192% kept HD22 ASN 89 - HG3 LYS+ 55 18.27 +/- 6.21 22.168% * 4.0227% (0.03 0.02 0.02) = 7.178% kept HN THR 38 - HG3 LYS+ 55 21.43 +/- 3.73 8.422% * 2.5508% (0.02 0.02 0.02) = 1.729% kept Distance limit 5.50 A violated in 15 structures by 3.81 A, eliminated. Peak unassigned. Peak 2695 (4.04, 0.90, 25.23 ppm): 12 chemical-shift based assignments, quality = 0.222, support = 4.04, residual support = 27.9: HA ASN 89 - QD1 LEU 90 4.77 +/- 1.13 30.162% * 61.2325% (0.24 1.00 4.48 34.84) = 71.594% kept HA ASN 89 - QD1 LEU 17 7.15 +/- 4.79 22.731% * 29.3985% (0.16 1.00 3.21 11.55) = 25.904% kept HB3 SER 85 - QD1 LEU 90 6.23 +/- 2.42 20.787% * 2.0951% (0.23 1.00 0.17 0.02) = 1.688% kept HB3 SER 85 - QD1 LEU 17 9.92 +/- 5.13 11.803% * 0.7398% (0.15 1.00 0.09 0.02) = 0.338% kept T HA LYS+ 44 - QD1 LEU 90 14.96 +/- 3.23 1.908% * 2.5114% (0.22 10.00 0.02 0.02) = 0.186% kept T HA LYS+ 44 - QD1 LEU 17 13.07 +/- 3.30 1.670% * 1.6835% (0.15 10.00 0.02 0.02) = 0.109% kept T HB3 SER 77 - QD1 LEU 17 14.40 +/- 3.97 2.102% * 1.0442% (0.09 10.00 0.02 0.02) = 0.085% T HB THR 38 - QD1 LEU 17 11.91 +/- 2.76 1.968% * 0.8922% (0.08 10.00 0.02 0.02) = 0.068% HB THR 38 - QD1 LEU 90 14.75 +/- 3.93 2.361% * 0.1331% (0.12 1.00 0.02 0.02) = 0.012% HB3 SER 77 - QD1 LEU 90 14.40 +/- 3.00 1.552% * 0.1558% (0.14 1.00 0.02 0.02) = 0.009% HB2 SER 49 - QD1 LEU 17 15.18 +/- 4.00 2.203% * 0.0457% (0.04 1.00 0.02 0.02) = 0.004% HB2 SER 49 - QD1 LEU 90 16.67 +/- 3.83 0.754% * 0.0682% (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 = 0.588, support = 3.38, residual support = 4.51: HA1 GLY 30 - HG3 PRO 31 4.84 +/- 0.53 46.772% * 75.0150% (0.60 3.75 5.10) = 88.226% kept HB3 SER 69 - HG3 PRO 31 7.78 +/- 1.80 21.389% * 12.8100% (0.69 0.55 0.02) = 6.890% kept HA ASN 89 - HG3 PRO 31 9.90 +/- 2.85 15.987% * 9.2551% (0.31 0.89 0.25) = 3.721% kept HA ILE 48 - HG3 PRO 31 9.23 +/- 2.20 15.852% * 2.9199% (0.27 0.32 0.02) = 1.164% 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 = 0.208, support = 4.28, residual support = 21.8: O T HD3 PRO 31 - HG2 PRO 31 2.50 +/- 0.27 63.588% * 39.9765% (0.13 10.0 10.00 4.08 25.88) = 80.977% kept HA1 GLY 30 - HG2 PRO 31 4.80 +/- 0.47 10.877% * 49.9893% (0.57 1.0 1.00 5.58 5.10) = 17.320% kept HB3 SER 69 - HG2 PRO 31 7.21 +/- 1.60 7.088% * 4.4646% (0.51 1.0 1.00 0.55 0.02) = 1.008% kept HA ASN 89 - HG2 PRO 31 9.79 +/- 2.70 3.146% * 4.2018% (0.25 1.0 1.00 1.06 0.25) = 0.421% kept HA ILE 48 - HG2 PRO 31 9.30 +/- 2.43 6.207% * 1.3323% (0.21 1.0 1.00 0.41 0.02) = 0.263% kept HA1 GLY 71 - HG2 PRO 31 8.93 +/- 3.13 9.094% * 0.0355% (0.11 1.0 1.00 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2698 (2.27, 0.90, 25.33 ppm): 10 chemical-shift based assignments, quality = 0.0625, support = 0.681, residual support = 0.344: HB VAL 80 - QD1 LEU 90 12.05 +/- 3.27 10.873% * 44.0270% (0.09 1.00 0.66 0.46) = 39.079% kept HB2 PRO 86 - QD1 LEU 90 7.02 +/- 1.97 24.271% * 16.5009% (0.03 1.00 0.79 0.39) = 32.694% kept HA1 GLY 58 - QD1 LEU 17 13.17 +/- 4.50 8.665% * 31.9936% (0.06 1.00 0.72 0.16) = 22.632% kept T HB2 PRO 86 - QD1 LEU 17 10.94 +/- 4.74 12.680% * 3.4666% (0.02 10.00 0.02 0.02) = 3.588% kept HG3 GLU- 10 - QD1 LEU 17 11.86 +/- 4.30 14.323% * 0.3917% (0.03 1.00 0.02 0.02) = 0.458% kept HA1 GLY 58 - QD1 LEU 90 14.52 +/- 4.31 4.808% * 1.0620% (0.07 1.00 0.02 0.02) = 0.417% kept HG2 GLU- 56 - QD1 LEU 17 15.18 +/- 5.27 9.374% * 0.4407% (0.03 1.00 0.02 0.02) = 0.337% kept HB VAL 80 - QD1 LEU 17 14.34 +/- 3.17 3.581% * 1.1207% (0.08 1.00 0.02 0.02) = 0.328% kept HG2 GLU- 56 - QD1 LEU 90 16.71 +/- 5.87 6.095% * 0.5277% (0.04 1.00 0.02 0.02) = 0.263% kept HG3 GLU- 10 - QD1 LEU 90 16.91 +/- 5.12 5.331% * 0.4691% (0.03 1.00 0.02 0.02) = 0.204% kept Distance limit 5.43 A violated in 3 structures by 0.68 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): 11 chemical-shift based assignments, quality = 0.503, support = 3.17, residual support = 25.9: O T HG3 PRO 31 - HG2 PRO 31 1.75 +/- 0.00 91.623% * 98.0191% (0.50 10.0 10.00 3.17 25.88) = 99.991% kept T HB2 PRO 116 - HG2 PRO 31 13.68 +/- 3.70 0.615% * 0.4102% (0.21 1.0 10.00 0.02 0.02) = 0.003% T HB3 LYS+ 55 - HG2 PRO 31 14.77 +/- 2.97 0.245% * 0.9481% (0.49 1.0 10.00 0.02 0.02) = 0.003% HB ILE 29 - HG2 PRO 31 7.73 +/- 2.04 4.249% * 0.0191% (0.10 1.0 1.00 0.02 0.16) = 0.001% HG3 PRO 104 - HG2 PRO 31 9.67 +/- 2.81 1.250% * 0.0532% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HG2 PRO 31 13.82 +/- 3.46 0.513% * 0.1091% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HG2 PRO 31 18.20 +/- 5.35 0.433% * 0.1055% (0.54 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - HG2 PRO 31 13.20 +/- 3.50 0.518% * 0.0751% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HG2 PRO 31 14.83 +/- 2.18 0.196% * 0.1083% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HG2 PRO 31 16.49 +/- 3.15 0.154% * 0.1034% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 31 16.66 +/- 3.78 0.203% * 0.0490% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 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): 9 chemical-shift based assignments, quality = 0.678, support = 2.29, residual support = 21.1: HB2 GLN 16 - QD2 LEU 17 4.21 +/- 1.19 63.459% * 97.5432% (0.68 2.30 21.20) = 99.742% kept HB3 GLU- 50 - QD2 LEU 17 14.21 +/- 3.97 14.494% * 0.5600% (0.45 0.02 0.02) = 0.131% kept HB ILE 48 - QD2 LEU 17 12.69 +/- 3.03 5.791% * 0.8579% (0.69 0.02 0.02) = 0.080% HB2 GLN 16 - HG2 LYS+ 117 19.07 +/- 6.01 5.136% * 0.2253% (0.18 0.02 0.02) = 0.019% HB2 GLN 16 - HG3 LYS+ 117 18.46 +/- 5.91 6.754% * 0.1636% (0.13 0.02 0.02) = 0.018% HB ILE 48 - HG2 LYS+ 117 20.11 +/- 4.34 0.903% * 0.2278% (0.18 0.02 0.02) = 0.003% HB3 GLU- 50 - HG2 LYS+ 117 20.09 +/- 5.31 1.378% * 0.1487% (0.12 0.02 0.02) = 0.003% HB ILE 48 - HG3 LYS+ 117 19.92 +/- 4.33 0.862% * 0.1654% (0.13 0.02 0.02) = 0.002% HB3 GLU- 50 - HG3 LYS+ 117 19.95 +/- 5.14 1.224% * 0.1080% (0.09 0.02 0.02) = 0.002% Distance limit 5.39 A violated in 0 structures by 0.03 A, kept. Peak 2705 (0.73, 3.44, 66.58 ppm): 11 chemical-shift based assignments, quality = 0.545, support = 0.877, residual support = 12.2: QG2 ILE 48 - HA VAL 62 4.33 +/- 1.12 35.741% * 25.0168% (0.43 1.03 19.75) = 60.277% kept HG3 LYS+ 66 - HA VAL 62 8.06 +/- 1.92 9.677% * 31.4095% (0.75 0.75 0.60) = 20.490% kept QD2 LEU 9 - HA VAL 62 16.32 +/- 5.75 6.175% * 30.6840% (0.89 0.61 0.02) = 12.774% kept HG3 LYS+ 44 - HA VAL 62 7.89 +/- 3.06 17.440% * 3.9007% (0.14 0.50 3.35) = 4.586% kept HB2 LEU 9 - HA VAL 62 19.62 +/- 6.10 1.717% * 4.7344% (0.14 0.61 0.02) = 0.548% kept QG2 VAL 40 - HA VAL 62 10.00 +/- 2.60 7.806% * 0.9257% (0.82 0.02 0.02) = 0.487% kept QD1 ILE 68 - HA VAL 62 9.20 +/- 1.89 5.065% * 1.0028% (0.89 0.02 0.02) = 0.342% kept QD1 LEU 9 - HA VAL 62 15.86 +/- 5.17 3.176% * 0.9486% (0.84 0.02 0.02) = 0.203% kept QG2 ILE 101 - HA VAL 62 13.82 +/- 3.09 4.510% * 0.3764% (0.34 0.02 0.02) = 0.114% kept HG LEU 74 - HA VAL 62 14.87 +/- 3.41 1.877% * 0.8465% (0.15 0.10 0.02) = 0.107% kept HG2 PRO 59 - HA VAL 62 10.10 +/- 2.59 6.817% * 0.1547% (0.14 0.02 0.02) = 0.071% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2706 (0.69, 1.77, 25.28 ppm): 9 chemical-shift based assignments, quality = 0.326, support = 1.12, residual support = 4.24: QD1 ILE 19 - HG2 PRO 31 4.08 +/- 1.86 29.645% * 58.6370% (0.34 1.37 4.78) = 70.962% kept HG12 ILE 19 - HG2 PRO 31 4.76 +/- 1.99 19.995% * 20.2115% (0.34 0.47 4.78) = 16.498% kept HG LEU 67 - HG2 PRO 31 7.25 +/- 2.27 15.770% * 18.2120% (0.22 0.65 0.48) = 11.724% kept QG2 VAL 94 - HG2 PRO 31 6.92 +/- 2.68 15.139% * 0.8668% (0.34 0.02 0.02) = 0.536% kept QG1 VAL 62 - HG2 PRO 31 9.79 +/- 2.97 5.711% * 0.5607% (0.22 0.02 0.02) = 0.131% kept QG2 ILE 48 - HG2 PRO 31 7.65 +/- 2.48 8.000% * 0.1930% (0.08 0.02 0.02) = 0.063% QG2 ILE 101 - HG2 PRO 31 9.62 +/- 2.58 3.464% * 0.2675% (0.11 0.02 0.02) = 0.038% HG2 PRO 59 - HG2 PRO 31 12.74 +/- 3.65 1.644% * 0.5257% (0.21 0.02 0.02) = 0.035% HB2 LEU 9 - HG2 PRO 31 15.89 +/- 4.50 0.631% * 0.5257% (0.21 0.02 0.02) = 0.014% 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 = 0.0401, support = 2.41, residual support = 5.95: HN PHE 21 - HG2 LYS+ 20 4.07 +/- 0.75 51.642% * 28.1225% (0.03 3.15 8.81) = 65.457% kept HN ARG+ 22 - HG2 LYS+ 20 6.66 +/- 1.43 16.426% * 18.2538% (0.04 1.27 0.31) = 13.514% kept HN MET 97 - HG2 LYS+ 20 9.14 +/- 2.06 6.415% * 39.8380% (0.09 1.27 1.19) = 11.518% kept HN LEU 17 - HG2 LYS+ 20 8.55 +/- 2.79 21.361% * 8.9347% (0.09 0.28 0.02) = 8.602% kept HN THR 96 - HG2 LYS+ 20 11.09 +/- 2.74 4.156% * 4.8509% (0.03 0.40 0.02) = 0.909% 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): 7 chemical-shift based assignments, quality = 0.0184, support = 3.28, residual support = 7.64: HN GLU- 109 - HG3 LYS+ 108 3.69 +/- 0.76 86.612% * 86.5974% (0.02 3.29 7.67) = 99.566% kept HN GLY 114 - HG3 LYS+ 108 13.51 +/- 3.14 3.663% * 3.3440% (0.12 0.02 0.02) = 0.163% kept HN ASN 76 - HG3 LYS+ 108 16.95 +/- 4.64 2.868% * 3.4116% (0.12 0.02 0.02) = 0.130% kept HN ALA 91 - HG3 LYS+ 108 13.66 +/- 2.51 3.347% * 1.0530% (0.04 0.02 0.02) = 0.047% HN GLU- 50 - HG3 LYS+ 108 23.52 +/- 5.02 1.687% * 2.0692% (0.07 0.02 0.02) = 0.046% HN VAL 99 - HG3 LYS+ 108 19.54 +/- 2.91 1.123% * 2.8496% (0.10 0.02 0.02) = 0.042% HN LEU 9 - HG3 LYS+ 108 25.42 +/- 6.49 0.700% * 0.6752% (0.02 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2712 (4.79, 0.90, 24.99 ppm): 12 chemical-shift based assignments, quality = 0.0644, support = 3.09, residual support = 19.1: HA ASN 89 - QD1 LEU 90 4.77 +/- 1.13 24.555% * 24.5480% (0.04 4.48 34.84) = 43.544% kept HA ASN 89 - QD1 LEU 17 7.15 +/- 4.79 19.719% * 16.7387% (0.03 3.21 11.55) = 23.844% kept HA ASN 15 - QD1 LEU 17 7.61 +/- 1.45 8.159% * 31.3613% (0.12 1.69 6.52) = 18.485% kept HA LYS+ 113 - QD1 LEU 17 13.27 +/- 5.46 8.462% * 9.1914% (0.13 0.44 0.02) = 5.619% kept HA LYS+ 113 - QD1 LEU 90 11.55 +/- 4.40 7.063% * 9.1894% (0.14 0.42 0.31) = 4.689% kept HA ASN 15 - QD1 LEU 90 11.63 +/- 3.89 6.474% * 6.9980% (0.13 0.36 0.02) = 3.273% kept HA GLU- 107 - QD1 LEU 17 13.16 +/- 5.08 4.989% * 0.3994% (0.03 0.08 0.02) = 0.144% kept HA PRO 116 - QD1 LEU 90 10.23 +/- 3.13 3.810% * 0.4019% (0.13 0.02 0.02) = 0.111% kept HA ASP- 115 - QD1 LEU 90 11.50 +/- 3.33 3.835% * 0.3486% (0.11 0.02 0.02) = 0.097% HA ASP- 115 - QD1 LEU 17 12.95 +/- 4.56 3.906% * 0.3319% (0.11 0.02 0.02) = 0.094% HA GLU- 107 - QD1 LEU 90 11.14 +/- 2.86 7.469% * 0.1086% (0.04 0.02 0.02) = 0.059% HA PRO 116 - QD1 LEU 17 12.23 +/- 4.24 1.559% * 0.3827% (0.12 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2713 (4.52, 1.41, 25.08 ppm): 9 chemical-shift based assignments, quality = 0.46, support = 0.02, residual support = 0.02: HA ASN 89 - HG3 LYS+ 108 12.85 +/- 1.64 19.196% * 13.2439% (0.46 0.02 0.02) = 23.663% kept HA LYS+ 78 - HG3 LYS+ 108 19.19 +/- 6.79 9.870% * 22.8557% (0.80 0.02 0.02) = 20.996% kept HA LEU 17 - HG3 LYS+ 108 17.11 +/- 4.83 13.859% * 7.9538% (0.28 0.02 0.02) = 10.260% kept HA VAL 73 - HG3 LYS+ 108 14.44 +/- 3.92 15.585% * 6.8825% (0.24 0.02 0.02) = 9.984% kept HA LYS+ 55 - HG3 LYS+ 108 24.05 +/- 7.24 7.910% * 11.3498% (0.40 0.02 0.02) = 8.357% kept HA THR 79 - HG3 LYS+ 108 17.67 +/- 6.41 11.985% * 7.1969% (0.25 0.02 0.02) = 8.028% kept HB THR 46 - HG3 LYS+ 108 23.99 +/- 5.97 7.502% * 11.3498% (0.40 0.02 0.02) = 7.925% kept HA GLU- 10 - HG3 LYS+ 108 24.60 +/- 6.52 5.304% * 15.0841% (0.53 0.02 0.02) = 7.447% kept HA SER 77 - HG3 LYS+ 108 17.95 +/- 5.88 8.789% * 4.0836% (0.14 0.02 0.02) = 3.341% kept Distance limit 5.50 A violated in 19 structures by 3.97 A, eliminated. Peak unassigned. Peak 2714 (4.50, 1.28, 25.06 ppm): 16 chemical-shift based assignments, quality = 0.196, support = 2.95, residual support = 25.5: HA ASN 89 - QB ALA 103 3.32 +/- 0.60 42.016% * 22.4673% (0.09 4.05 39.07) = 64.308% kept HA ASN 89 - HG2 LYS+ 32 11.09 +/- 4.31 6.631% * 37.0284% (0.53 1.11 1.91) = 16.726% kept HA LYS+ 55 - QB ALA 103 11.97 +/- 5.54 18.887% * 7.1214% (0.14 0.78 0.38) = 9.163% kept HA VAL 73 - QB ALA 103 6.91 +/- 2.03 12.545% * 5.3973% (0.06 1.45 0.60) = 4.613% kept HA LYS+ 55 - HG2 LYS+ 32 14.78 +/- 4.72 2.491% * 20.1008% (0.87 0.37 0.02) = 3.411% kept HB THR 46 - QB ALA 103 12.52 +/- 3.56 6.440% * 2.9800% (0.14 0.33 0.02) = 1.307% kept HB THR 46 - HG2 LYS+ 32 12.76 +/- 4.64 4.561% * 1.0946% (0.87 0.02 0.02) = 0.340% kept HA VAL 73 - HG2 LYS+ 32 13.25 +/- 3.10 1.196% * 0.4470% (0.35 0.02 0.02) = 0.036% HA CYS 123 - HG2 LYS+ 32 21.36 +/- 6.84 0.479% * 0.8942% (0.71 0.02 0.02) = 0.029% HA SER 77 - QB ALA 103 12.33 +/- 2.71 1.685% * 0.1666% (0.13 0.02 0.02) = 0.019% HA SER 77 - HG2 LYS+ 32 20.45 +/- 3.56 0.219% * 1.0015% (0.79 0.02 0.02) = 0.015% HA ASN 76 - HG2 LYS+ 32 18.94 +/- 2.90 0.245% * 0.6773% (0.54 0.02 0.02) = 0.011% HA ASN 76 - QB ALA 103 10.91 +/- 1.85 1.341% * 0.1127% (0.09 0.02 0.02) = 0.010% HA CYS 123 - QB ALA 103 15.09 +/- 2.93 0.532% * 0.1488% (0.12 0.02 0.02) = 0.005% HA LYS+ 78 - HG2 LYS+ 32 22.67 +/- 3.53 0.161% * 0.3105% (0.25 0.02 0.02) = 0.003% HA LYS+ 78 - QB ALA 103 14.07 +/- 2.41 0.571% * 0.0517% (0.04 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2715 (4.35, 1.44, 25.03 ppm): 14 chemical-shift based assignments, quality = 0.422, support = 0.02, residual support = 0.02: HA VAL 73 - HG3 LYS+ 108 14.44 +/- 3.92 13.283% * 10.0366% (0.52 0.02 0.02) = 18.299% kept HA ASN 89 - HG3 LYS+ 108 12.85 +/- 1.64 15.345% * 8.0698% (0.42 0.02 0.02) = 16.997% kept HA VAL 94 - HG3 LYS+ 108 13.22 +/- 4.23 16.199% * 6.1469% (0.32 0.02 0.02) = 13.667% kept HA LYS+ 117 - HG3 LYS+ 108 18.34 +/- 4.56 9.556% * 9.0889% (0.48 0.02 0.02) = 11.922% kept HA1 GLY 26 - HG3 LYS+ 108 22.46 +/- 4.63 5.466% * 10.1120% (0.53 0.02 0.02) = 7.587% kept HA2 GLY 26 - HG3 LYS+ 108 22.34 +/- 4.51 4.792% * 8.1151% (0.42 0.02 0.02) = 5.338% kept HA MET 1 - HG3 LYS+ 108 27.17 +/- 7.72 3.187% * 9.7805% (0.51 0.02 0.02) = 4.278% kept HB THR 61 - HG3 LYS+ 108 24.75 +/- 5.18 4.465% * 6.9615% (0.36 0.02 0.02) = 4.266% kept HA HIS+ 3 - HG3 LYS+ 108 26.03 +/- 6.68 2.928% * 10.0448% (0.53 0.02 0.02) = 4.037% kept HA THR 38 - HG3 LYS+ 108 23.47 +/- 5.39 4.707% * 4.9330% (0.26 0.02 0.02) = 3.187% kept HB3 HIS+ 4 - HG3 LYS+ 108 25.79 +/- 7.14 3.276% * 6.9615% (0.36 0.02 0.02) = 3.131% kept HA ASN 57 - HG3 LYS+ 108 23.61 +/- 6.29 6.851% * 2.8178% (0.15 0.02 0.02) = 2.650% kept HA ALA 37 - HG3 LYS+ 108 24.87 +/- 5.88 5.935% * 3.1280% (0.16 0.02 0.02) = 2.548% kept HA LYS+ 60 - HG3 LYS+ 108 24.10 +/- 4.83 4.009% * 3.8036% (0.20 0.02 0.02) = 2.093% kept Distance limit 5.50 A violated in 18 structures by 3.56 A, eliminated. Peak unassigned. Peak 2716 (4.36, 1.33, 25.04 ppm): 30 chemical-shift based assignments, quality = 0.425, support = 3.51, residual support = 30.9: HA ASN 89 - QB ALA 103 3.32 +/- 0.60 30.822% * 48.8067% (0.43 4.05 39.07) = 78.359% kept HA VAL 73 - QB ALA 103 6.91 +/- 2.03 9.183% * 22.1434% (0.54 1.45 0.60) = 10.592% kept HA ASN 89 - HG3 LYS+ 20 8.61 +/- 3.58 8.991% * 16.7410% (0.29 2.04 2.58) = 7.840% kept HA ASN 57 - QB ALA 103 12.47 +/- 4.43 7.397% * 6.7022% (0.29 0.83 0.02) = 2.583% kept HA VAL 94 - QB ALA 103 7.21 +/- 1.47 3.812% * 0.9266% (0.19 0.18 0.02) = 0.184% kept HA2 GLY 26 - QB ALA 103 10.99 +/- 3.46 7.864% * 0.2998% (0.53 0.02 0.02) = 0.123% kept HA VAL 73 - HG3 LYS+ 20 8.89 +/- 3.08 7.583% * 0.2082% (0.37 0.02 0.02) = 0.082% HA1 GLY 26 - QB ALA 103 11.25 +/- 3.55 3.913% * 0.2823% (0.50 0.02 0.02) = 0.058% HA LYS+ 117 - QB ALA 103 11.53 +/- 2.78 1.842% * 0.3058% (0.54 0.02 0.02) = 0.029% HA LYS+ 117 - HG3 LYS+ 20 14.48 +/- 5.88 1.881% * 0.2087% (0.37 0.02 1.29) = 0.020% HA1 GLY 26 - HG3 LYS+ 20 10.98 +/- 2.38 1.391% * 0.1927% (0.34 0.02 0.02) = 0.014% HA ASN 57 - HG3 LYS+ 20 14.66 +/- 3.70 2.416% * 0.1098% (0.20 0.02 0.02) = 0.014% HA LYS+ 60 - QB ALA 103 12.85 +/- 3.24 1.214% * 0.1979% (0.35 0.02 0.02) = 0.013% HA2 GLY 26 - HG3 LYS+ 20 10.82 +/- 1.77 1.018% * 0.2046% (0.36 0.02 0.02) = 0.011% HA TRP 51 - QB ALA 103 12.64 +/- 3.32 1.542% * 0.0944% (0.17 0.02 0.02) = 0.008% HB3 HIS+ 4 - QB ALA 103 16.26 +/- 5.68 0.494% * 0.2823% (0.50 0.02 0.02) = 0.007% HA THR 38 - QB ALA 103 13.72 +/- 3.08 0.583% * 0.2337% (0.42 0.02 0.02) = 0.007% HA LYS+ 60 - HG3 LYS+ 20 14.05 +/- 3.49 0.973% * 0.1350% (0.24 0.02 0.02) = 0.007% HA MET 1 - QB ALA 103 18.13 +/- 5.96 0.438% * 0.2998% (0.53 0.02 0.02) = 0.007% HA HIS+ 3 - QB ALA 103 16.30 +/- 5.20 0.483% * 0.2555% (0.46 0.02 0.02) = 0.006% HB THR 61 - QB ALA 103 13.12 +/- 3.66 0.964% * 0.1257% (0.22 0.02 0.02) = 0.006% HA VAL 94 - HG3 LYS+ 20 10.38 +/- 2.43 1.579% * 0.0712% (0.13 0.02 3.84) = 0.006% HA THR 38 - HG3 LYS+ 20 15.19 +/- 2.88 0.531% * 0.1595% (0.28 0.02 0.02) = 0.004% HB3 HIS+ 4 - HG3 LYS+ 20 17.50 +/- 4.76 0.387% * 0.1927% (0.34 0.02 0.02) = 0.004% HA ALA 37 - QB ALA 103 15.45 +/- 3.06 0.394% * 0.1732% (0.31 0.02 0.02) = 0.004% HB THR 61 - HG3 LYS+ 20 14.25 +/- 3.36 0.723% * 0.0858% (0.15 0.02 0.02) = 0.003% HA HIS+ 3 - HG3 LYS+ 20 17.41 +/- 4.95 0.316% * 0.1743% (0.31 0.02 0.02) = 0.003% HA MET 1 - HG3 LYS+ 20 20.31 +/- 5.18 0.249% * 0.2046% (0.36 0.02 0.02) = 0.003% HA ALA 37 - HG3 LYS+ 20 17.31 +/- 3.07 0.373% * 0.1182% (0.21 0.02 0.02) = 0.002% HA TRP 51 - HG3 LYS+ 20 13.86 +/- 2.17 0.645% * 0.0644% (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 = 0.339, support = 2.21, residual support = 7.61: HA LEU 90 - QD1 LEU 17 7.29 +/- 5.28 16.770% * 30.1533% (0.35 2.12 8.03) = 39.736% kept HA ASN 89 - QD1 LEU 17 7.15 +/- 4.79 11.022% * 43.7648% (0.33 3.21 11.55) = 37.905% kept HA PRO 104 - QD1 LEU 17 7.98 +/- 5.20 13.747% * 11.3784% (0.37 0.76 0.23) = 12.291% kept HA VAL 73 - QD1 LEU 17 9.22 +/- 3.65 9.361% * 8.6672% (0.31 0.70 0.14) = 6.375% kept HA ILE 29 - QD1 LEU 17 9.59 +/- 2.79 10.940% * 3.5404% (0.27 0.33 0.12) = 3.044% kept HA ALA 91 - QD1 LEU 17 8.50 +/- 4.36 5.227% * 0.6923% (0.12 0.14 0.50) = 0.284% kept HA SER 85 - QD1 LEU 17 10.43 +/- 4.59 4.399% * 0.3851% (0.11 0.09 0.02) = 0.133% kept HA PRO 112 - QD1 LEU 17 13.24 +/- 4.68 2.334% * 0.5710% (0.16 0.09 0.02) = 0.105% kept HA THR 106 - QD1 LEU 17 10.72 +/- 5.10 3.641% * 0.2421% (0.30 0.02 0.02) = 0.069% HD3 PRO 59 - QD1 LEU 17 14.45 +/- 4.16 1.608% * 0.0881% (0.11 0.02 0.02) = 0.011% HA PRO 52 - QD1 LEU 17 16.67 +/- 3.83 1.004% * 0.0881% (0.11 0.02 0.02) = 0.007% HA ARG+ 84 - QD1 LEU 17 12.43 +/- 4.49 1.376% * 0.0627% (0.08 0.02 0.02) = 0.007% HA VAL 65 - QD1 LEU 17 14.89 +/- 3.06 1.134% * 0.0705% (0.09 0.02 0.02) = 0.006% HA LEU 90 - HG3 LYS+ 63 22.43 +/- 5.49 1.948% * 0.0384% (0.05 0.02 0.02) = 0.006% HA PRO 52 - HG3 LYS+ 63 15.21 +/- 4.04 5.383% * 0.0119% (0.01 0.02 0.02) = 0.005% HA ASN 89 - HG3 LYS+ 63 20.35 +/- 3.89 1.256% * 0.0369% (0.05 0.02 0.02) = 0.004% HA VAL 65 - HG3 LYS+ 63 8.31 +/- 1.11 3.408% * 0.0095% (0.01 0.02 0.02) = 0.003% HA PRO 104 - HG3 LYS+ 63 21.18 +/- 3.86 0.753% * 0.0405% (0.05 0.02 0.02) = 0.002% HA ILE 29 - HG3 LYS+ 63 14.43 +/- 3.32 0.638% * 0.0294% (0.04 0.02 0.02) = 0.001% HA ALA 91 - HG3 LYS+ 63 23.74 +/- 5.38 1.292% * 0.0132% (0.02 0.02 0.02) = 0.001% HD3 PRO 59 - HG3 LYS+ 63 10.88 +/- 2.40 1.425% * 0.0119% (0.01 0.02 0.02) = 0.001% HA VAL 73 - HG3 LYS+ 63 20.48 +/- 3.52 0.316% * 0.0336% (0.04 0.02 0.02) = 0.001% HA THR 106 - HG3 LYS+ 63 24.07 +/- 3.84 0.235% * 0.0327% (0.04 0.02 0.02) = 0.001% HA SER 85 - HG3 LYS+ 63 23.59 +/- 4.03 0.416% * 0.0119% (0.01 0.02 0.02) = 0.000% HA PRO 112 - HG3 LYS+ 63 26.23 +/- 4.08 0.148% * 0.0176% (0.02 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 63 24.75 +/- 4.31 0.218% * 0.0085% (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): 17 chemical-shift based assignments, quality = 0.286, support = 4.08, residual support = 30.1: O HA LYS+ 108 - HG3 LYS+ 108 3.00 +/- 0.56 70.691% * 83.9811% (0.29 10.0 4.09 30.68) = 97.646% kept HA THR 106 - HG3 LYS+ 108 7.34 +/- 1.11 10.017% * 14.0033% (0.24 1.0 3.98 5.65) = 2.307% kept HA SER 85 - HG3 LYS+ 108 13.17 +/- 3.74 3.299% * 0.1625% (0.56 1.0 0.02 0.02) = 0.009% HA ARG+ 84 - HG3 LYS+ 108 14.21 +/- 4.59 2.417% * 0.1772% (0.61 1.0 0.02 0.02) = 0.007% HA GLU- 75 - HG3 LYS+ 108 16.37 +/- 4.27 2.267% * 0.1836% (0.63 1.0 0.02 0.02) = 0.007% HA2 GLY 114 - HG3 LYS+ 108 14.88 +/- 3.35 2.552% * 0.1360% (0.47 1.0 0.02 0.02) = 0.006% HA ASN 89 - HG3 LYS+ 108 12.85 +/- 1.64 1.498% * 0.1673% (0.57 1.0 0.02 0.02) = 0.004% HA ALA 91 - HG3 LYS+ 108 13.68 +/- 3.09 1.462% * 0.1565% (0.53 1.0 0.02 0.02) = 0.004% HA VAL 73 - HG3 LYS+ 108 14.44 +/- 3.92 1.251% * 0.1119% (0.38 1.0 0.02 0.02) = 0.002% HA PRO 52 - HG3 LYS+ 108 26.37 +/- 6.88 0.565% * 0.1625% (0.56 1.0 0.02 0.02) = 0.002% HA GLU- 56 - HG3 LYS+ 108 24.29 +/- 6.87 0.552% * 0.1565% (0.53 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HG3 LYS+ 108 23.43 +/- 4.92 0.426% * 0.1625% (0.56 1.0 0.02 0.02) = 0.001% HA PRO 59 - HG3 LYS+ 108 23.20 +/- 5.44 0.796% * 0.0770% (0.26 1.0 0.02 0.02) = 0.001% HA VAL 65 - HG3 LYS+ 108 22.86 +/- 4.71 0.349% * 0.1729% (0.59 1.0 0.02 0.02) = 0.001% HA LEU 90 - HG3 LYS+ 108 14.37 +/- 2.61 1.164% * 0.0467% (0.16 1.0 0.02 0.02) = 0.001% HA HIS+ 4 - HG3 LYS+ 108 25.42 +/- 6.87 0.302% * 0.1136% (0.39 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HG3 LYS+ 108 25.68 +/- 6.88 0.392% * 0.0289% (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 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 = 0.122, support = 3.82, residual support = 26.5: HA ASN 89 - QD1 LEU 90 4.77 +/- 1.13 26.010% * 41.2674% (0.12 1.00 4.48 34.84) = 70.321% kept HA ASN 89 - QD1 LEU 17 7.15 +/- 4.79 21.021% * 12.2394% (0.05 1.00 3.21 11.55) = 16.856% kept HA VAL 80 - QD1 LEU 90 11.40 +/- 3.26 5.115% * 28.0197% (0.29 1.00 1.19 0.46) = 9.389% kept HD3 PRO 31 - QD1 LEU 90 10.51 +/- 2.13 3.582% * 10.1920% (0.19 1.00 0.67 0.02) = 2.392% kept HB THR 79 - QD1 LEU 90 14.06 +/- 2.97 1.166% * 3.0058% (0.11 1.00 0.34 0.02) = 0.230% kept T HA VAL 80 - QD1 LEU 17 13.52 +/- 3.37 1.445% * 1.9458% (0.12 10.00 0.02 0.02) = 0.184% kept HA VAL 62 - QD1 LEU 90 15.78 +/- 4.41 7.817% * 0.3420% (0.21 1.00 0.02 0.02) = 0.175% kept HA1 GLY 71 - QD1 LEU 90 11.05 +/- 4.00 5.518% * 0.3235% (0.20 1.00 0.02 0.02) = 0.117% kept T HA VAL 62 - QD1 LEU 17 14.96 +/- 2.99 0.959% * 1.4161% (0.09 10.00 0.02 0.02) = 0.089% T HA ILE 48 - QD1 LEU 17 13.01 +/- 3.13 2.380% * 0.4479% (0.03 10.00 0.02 0.02) = 0.070% HD3 PRO 31 - QD1 LEU 17 8.22 +/- 2.03 8.034% * 0.1262% (0.08 1.00 0.02 0.02) = 0.066% HA1 GLY 71 - QD1 LEU 17 9.83 +/- 3.43 5.582% * 0.1340% (0.08 1.00 0.02 0.02) = 0.049% HB2 SER 69 - QD1 LEU 90 12.75 +/- 3.06 1.526% * 0.1606% (0.10 1.00 0.02 0.02) = 0.016% HA THR 39 - QD1 LEU 90 15.64 +/- 4.57 2.469% * 0.0932% (0.06 1.00 0.02 0.02) = 0.015% HB2 SER 69 - QD1 LEU 17 11.29 +/- 2.55 2.615% * 0.0665% (0.04 1.00 0.02 0.02) = 0.011% HB THR 79 - QD1 LEU 17 15.98 +/- 3.58 1.756% * 0.0732% (0.05 1.00 0.02 0.02) = 0.008% HA ILE 48 - QD1 LEU 90 14.55 +/- 3.02 0.844% * 0.1081% (0.07 1.00 0.02 0.02) = 0.006% HA THR 39 - QD1 LEU 17 13.33 +/- 2.97 2.162% * 0.0386% (0.02 1.00 0.02 0.02) = 0.005% 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 = 0.352, support = 0.02, residual support = 0.02: HA1 GLY 58 - HG3 LYS+ 108 22.42 +/- 5.21 16.468% * 33.2067% (0.50 0.02 0.02) = 29.631% kept HB2 PHE 21 - HG3 LYS+ 108 19.92 +/- 2.27 16.180% * 30.4940% (0.46 0.02 0.02) = 26.733% kept HE3 LYS+ 113 - HG3 LYS+ 108 15.49 +/- 3.47 28.350% * 14.4524% (0.22 0.02 0.02) = 22.200% kept HB3 ASN 76 - HG3 LYS+ 108 17.41 +/- 5.30 27.187% * 8.9429% (0.13 0.02 0.02) = 13.174% kept HE2 LYS+ 117 - HG3 LYS+ 108 20.99 +/- 5.09 11.815% * 12.9039% (0.19 0.02 0.02) = 8.261% kept Distance limit 5.50 A violated in 19 structures by 6.74 A, eliminated. Peak unassigned. Peak 2722 (2.92, 1.34, 25.00 ppm): 8 chemical-shift based assignments, quality = 0.241, support = 1.44, residual support = 1.46: HA1 GLY 58 - QB ALA 103 10.70 +/- 3.67 14.698% * 37.8878% (0.22 2.13 2.79) = 39.510% kept HG3 MET 97 - HG3 LYS+ 20 8.39 +/- 3.02 18.808% * 17.0799% (0.34 0.61 1.19) = 22.792% kept HA1 GLY 58 - HG3 LYS+ 20 11.53 +/- 3.72 11.359% * 25.5106% (0.22 1.42 0.40) = 20.559% kept HB2 HIS+ 98 - HG3 LYS+ 20 7.99 +/- 3.23 20.196% * 6.5228% (0.05 1.51 0.02) = 9.346% kept HE3 LYS+ 60 - HG3 LYS+ 20 14.59 +/- 3.94 8.364% * 11.8086% (0.34 0.42 0.02) = 7.007% kept HG3 MET 97 - QB ALA 103 9.88 +/- 3.03 12.710% * 0.5525% (0.34 0.02 0.02) = 0.498% kept HE3 LYS+ 60 - QB ALA 103 13.11 +/- 3.19 6.156% * 0.5525% (0.34 0.02 0.02) = 0.241% kept HB2 HIS+ 98 - QB ALA 103 10.50 +/- 2.20 7.710% * 0.0854% (0.05 0.02 0.02) = 0.047% Distance limit 5.50 A violated in 1 structures by 0.39 A, kept. Peak 2723 (2.90, 1.29, 24.93 ppm): 8 chemical-shift based assignments, quality = 0.3, support = 1.67, residual support = 2.09: HA1 GLY 58 - QB ALA 103 10.70 +/- 3.67 18.002% * 57.1090% (0.23 2.13 2.79) = 68.206% kept HA1 GLY 58 - HG2 LYS+ 32 12.85 +/- 4.19 11.179% * 39.0571% (0.45 0.75 0.65) = 28.968% kept HB2 HIS+ 98 - HG2 LYS+ 32 12.99 +/- 3.45 11.318% * 1.2745% (0.56 0.02 0.02) = 0.957% kept HB2 HIS+ 98 - QB ALA 103 10.50 +/- 2.20 12.546% * 0.6558% (0.29 0.02 0.02) = 0.546% kept HG3 MET 97 - QB ALA 103 9.88 +/- 3.03 21.156% * 0.2947% (0.13 0.02 0.02) = 0.414% kept HG3 MET 97 - HG2 LYS+ 32 12.83 +/- 3.47 10.719% * 0.5727% (0.25 0.02 0.02) = 0.407% kept HE3 LYS+ 60 - HG2 LYS+ 32 14.30 +/- 3.80 6.773% * 0.6841% (0.30 0.02 0.02) = 0.307% kept HE3 LYS+ 60 - QB ALA 103 13.11 +/- 3.19 8.307% * 0.3520% (0.15 0.02 0.02) = 0.194% kept Distance limit 5.50 A violated in 6 structures by 0.97 A, kept. Peak 2727 (2.06, 3.43, 66.46 ppm): 14 chemical-shift based assignments, quality = 0.376, support = 3.06, residual support = 44.2: O HB VAL 62 - HA VAL 62 2.40 +/- 0.25 77.952% * 91.1006% (0.37 10.0 3.08 44.52) = 99.083% kept HB2 GLU- 45 - HA VAL 62 7.86 +/- 2.73 9.817% * 5.2506% (0.63 1.0 0.69 10.22) = 0.719% kept HA1 GLY 58 - HA VAL 62 9.98 +/- 2.54 5.175% * 2.6191% (0.13 1.0 1.61 2.73) = 0.189% kept HG3 ARG+ 53 - HA VAL 62 14.83 +/- 4.26 1.202% * 0.2096% (0.86 1.0 0.02 0.02) = 0.004% HB3 GLU- 75 - HA VAL 62 18.09 +/- 4.65 0.621% * 0.1879% (0.77 1.0 0.02 0.02) = 0.002% HB2 LEU 43 - HA VAL 62 8.99 +/- 1.57 2.647% * 0.0388% (0.16 1.0 0.02 0.02) = 0.001% HB VAL 125 - HA VAL 62 24.70 +/- 9.30 1.226% * 0.0342% (0.14 1.0 0.02 0.02) = 0.001% HB3 GLU- 10 - HA VAL 62 21.11 +/- 4.85 0.287% * 0.1344% (0.55 1.0 0.02 0.02) = 0.001% HB3 LYS+ 120 - HA VAL 62 22.98 +/- 5.01 0.240% * 0.1434% (0.59 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 62 18.77 +/- 2.73 0.224% * 0.0911% (0.37 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 62 22.69 +/- 4.70 0.168% * 0.0493% (0.20 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 62 24.36 +/- 5.03 0.125% * 0.0616% (0.25 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 62 23.40 +/- 4.56 0.135% * 0.0493% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HA VAL 62 23.50 +/- 4.24 0.180% * 0.0300% (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 2739 (1.67, 1.43, 24.98 ppm): 7 chemical-shift based assignments, quality = 0.297, support = 0.02, residual support = 0.02: T HB2 HIS+ 8 - HG3 LYS+ 108 25.91 +/- 7.25 11.041% * 58.7069% (0.26 10.00 0.02 0.02) = 52.738% kept HG3 ARG+ 84 - HG3 LYS+ 108 14.31 +/- 5.13 27.915% * 5.8707% (0.26 1.00 0.02 0.02) = 13.334% kept HD3 LYS+ 55 - HG3 LYS+ 108 24.87 +/- 7.88 13.202% * 9.3203% (0.41 1.00 0.02 0.02) = 10.011% kept HB3 MET 126 - HG3 LYS+ 108 23.20 +/- 6.85 10.347% * 10.5554% (0.47 1.00 0.02 0.02) = 8.887% kept HB VAL 99 - HG3 LYS+ 108 19.71 +/- 3.56 10.555% * 9.3203% (0.41 1.00 0.02 0.02) = 8.004% kept HB3 MET 97 - HG3 LYS+ 108 17.64 +/- 4.51 17.211% * 3.4440% (0.15 1.00 0.02 0.02) = 4.823% kept HB3 ARG+ 22 - HG3 LYS+ 108 20.58 +/- 2.76 9.728% * 2.7824% (0.12 1.00 0.02 0.02) = 2.202% kept Distance limit 3.20 A violated in 20 structures by 7.64 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 = 0.0775, support = 1.77, residual support = 5.61: QG2 THR 106 - HG3 LYS+ 108 6.00 +/- 1.66 53.525% * 92.7250% (0.08 1.78 5.65) = 99.168% kept HG LEU 74 - HG3 LYS+ 108 15.38 +/- 2.68 6.248% * 1.9646% (0.15 0.02 0.02) = 0.245% kept QB ALA 33 - HG3 LYS+ 108 16.07 +/- 4.70 11.522% * 0.7430% (0.06 0.02 0.02) = 0.171% kept HD3 LYS+ 111 - HG3 LYS+ 108 10.53 +/- 1.96 14.090% * 0.5504% (0.04 0.02 0.02) = 0.155% kept HB2 LEU 74 - HG3 LYS+ 108 14.91 +/- 2.92 7.249% * 0.8139% (0.06 0.02 0.02) = 0.118% kept HG3 PRO 59 - HG3 LYS+ 108 24.33 +/- 5.32 1.710% * 1.7172% (0.13 0.02 0.02) = 0.059% HG3 LYS+ 32 - HG3 LYS+ 108 18.49 +/- 4.57 3.361% * 0.7430% (0.06 0.02 0.02) = 0.050% HB3 LYS+ 66 - HG3 LYS+ 108 21.63 +/- 3.16 2.296% * 0.7430% (0.06 0.02 0.02) = 0.034% Distance limit 4.25 A violated in 11 structures by 1.63 A, kept. Peak 2783 (1.04, 1.03, 24.97 ppm): 2 chemical-shift based assignments, quality = 0.0607, support = 4.37, residual support = 19.4: HG LEU 74 - HG2 LYS+ 20 7.26 +/- 2.64 47.374% * 90.2698% (0.06 4.76 21.53) = 89.307% kept HG13 ILE 100 - HG2 LYS+ 20 7.03 +/- 3.75 52.626% * 9.7302% (0.03 1.14 1.27) = 10.693% kept Distance limit 3.66 A violated in 8 structures by 1.37 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 = 4.39, residual support = 19.7: T QD1 ILE 48 - HA VAL 62 3.08 +/- 1.07 77.512% * 91.5573% (0.43 10.00 4.45 19.75) = 97.394% kept HG12 ILE 48 - HA VAL 62 5.28 +/- 1.34 22.488% * 8.4427% (0.43 1.00 1.84 19.75) = 2.606% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2824 (8.52, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2826 (4.59, 1.48, 24.80 ppm): 5 chemical-shift based assignments, quality = 0.155, support = 3.71, residual support = 42.8: O HA LYS+ 72 - HG3 LYS+ 72 2.95 +/- 0.54 86.363% * 97.8870% (0.15 10.0 3.72 42.93) = 99.776% kept HA ASN 89 - HG3 LYS+ 72 9.86 +/- 3.60 10.944% * 1.6928% (0.13 1.0 0.40 0.02) = 0.219% kept HA LEU 9 - HG3 LYS+ 72 19.34 +/- 6.90 1.799% * 0.1714% (0.27 1.0 0.02 0.02) = 0.004% HA ASP- 25 - HG3 LYS+ 72 22.16 +/- 3.15 0.391% * 0.1714% (0.27 1.0 0.02 0.02) = 0.001% HA HIS+ 6 - HG3 LYS+ 72 21.92 +/- 5.83 0.503% * 0.0775% (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 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 = 3.67, residual support = 42.2: O HA LYS+ 32 - HG3 LYS+ 32 3.30 +/- 0.58 54.065% * 93.6912% (0.52 10.0 3.70 42.69) = 98.865% kept HA ASN 89 - HG3 LYS+ 32 11.45 +/- 4.29 10.036% * 5.2755% (0.45 1.0 1.30 1.91) = 1.033% kept HB THR 46 - HG3 LYS+ 32 13.04 +/- 4.55 10.993% * 0.3004% (0.13 1.0 0.27 0.02) = 0.064% HA ALA 103 - HG3 LYS+ 32 11.59 +/- 3.99 11.406% * 0.0986% (0.55 1.0 0.02 0.02) = 0.022% HA VAL 73 - HG3 LYS+ 32 13.56 +/- 3.47 2.347% * 0.0701% (0.39 1.0 0.02 0.02) = 0.003% HA CYS 123 - HG3 LYS+ 32 21.64 +/- 6.91 2.079% * 0.0783% (0.43 1.0 0.02 0.02) = 0.003% HA GLU- 50 - HG3 LYS+ 32 13.97 +/- 3.69 2.031% * 0.0440% (0.24 1.0 0.02 0.02) = 0.002% HA ILE 101 - HG3 LYS+ 32 13.91 +/- 2.85 1.186% * 0.0679% (0.38 1.0 0.02 0.02) = 0.002% HA ILE 100 - HG3 LYS+ 32 13.99 +/- 2.84 1.092% * 0.0730% (0.41 1.0 0.02 0.02) = 0.002% HA PRO 86 - HG3 LYS+ 32 16.73 +/- 4.30 0.693% * 0.0835% (0.46 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG3 LYS+ 32 14.47 +/- 3.06 1.593% * 0.0287% (0.16 1.0 0.02 0.02) = 0.001% HA ASN 76 - HG3 LYS+ 32 19.22 +/- 3.25 0.396% * 0.1033% (0.57 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HG3 LYS+ 32 14.99 +/- 4.51 1.720% * 0.0226% (0.13 1.0 0.02 0.02) = 0.001% HA SER 77 - HG3 LYS+ 32 20.78 +/- 3.71 0.363% * 0.0628% (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 2829 (3.13, 1.50, 24.80 ppm): 16 chemical-shift based assignments, quality = 0.504, support = 2.11, residual support = 42.9: O T HE3 LYS+ 72 - HG3 LYS+ 72 2.98 +/- 0.56 68.489% * 96.7016% (0.50 10.0 10.00 2.11 42.93) = 99.929% kept T HE3 LYS+ 108 - HG3 LYS+ 72 16.73 +/- 5.16 2.270% * 0.9563% (0.50 1.0 10.00 0.02 0.02) = 0.033% T HE3 LYS+ 81 - HG3 LYS+ 72 17.99 +/- 4.79 0.796% * 0.9735% (0.51 1.0 10.00 0.02 0.02) = 0.012% T HE3 LYS+ 117 - HG3 LYS+ 72 19.25 +/- 4.58 0.708% * 0.9563% (0.50 1.0 10.00 0.02 0.02) = 0.010% HB3 HIS+ 98 - HG3 LYS+ 72 11.64 +/- 3.48 5.587% * 0.0592% (0.31 1.0 1.00 0.02 0.02) = 0.005% HE3 LYS+ 72 - HG LEU 9 19.89 +/- 7.16 6.356% * 0.0500% (0.26 1.0 1.00 0.02 0.02) = 0.005% HE3 LYS+ 117 - HG LEU 9 26.32 +/- 7.69 3.236% * 0.0495% (0.26 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 35 - HG3 LYS+ 72 15.00 +/- 4.10 4.209% * 0.0217% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS+ 98 - HG LEU 9 15.90 +/- 5.11 1.631% * 0.0306% (0.16 1.0 1.00 0.02 1.07) = 0.001% HA1 GLY 58 - HG3 LYS+ 72 17.03 +/- 4.00 1.287% * 0.0261% (0.14 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HG LEU 9 18.20 +/- 4.75 1.789% * 0.0135% (0.07 1.0 1.00 0.02 1.11) = 0.000% HD2 ARG+ 53 - HG LEU 9 19.38 +/- 6.30 1.187% * 0.0172% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HG LEU 9 17.22 +/- 8.00 1.726% * 0.0112% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HG3 LYS+ 72 21.40 +/- 4.55 0.373% * 0.0333% (0.17 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HG LEU 9 25.75 +/- 5.89 0.225% * 0.0495% (0.26 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HG LEU 9 29.35 +/- 6.14 0.132% * 0.0504% (0.26 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): 9 chemical-shift based assignments, quality = 0.641, support = 2.82, residual support = 42.5: O HE3 LYS+ 32 - HG3 LYS+ 32 3.26 +/- 0.50 59.069% * 94.1721% (0.64 10.0 2.82 42.69) = 99.590% kept HA1 GLY 58 - HG3 LYS+ 32 12.97 +/- 4.19 3.022% * 5.0572% (0.58 1.0 1.18 0.65) = 0.274% kept HB3 ASN 89 - HG3 LYS+ 32 11.58 +/- 5.12 14.860% * 0.4644% (0.25 1.0 0.25 1.91) = 0.124% kept HB3 HIS+ 3 - HG3 LYS+ 32 17.68 +/- 6.56 10.480% * 0.0197% (0.13 1.0 0.02 0.02) = 0.004% HA2 GLY 58 - HG3 LYS+ 32 13.35 +/- 4.33 2.368% * 0.0864% (0.59 1.0 0.02 0.65) = 0.004% HB3 ASN 57 - HG3 LYS+ 32 15.28 +/- 4.72 6.817% * 0.0222% (0.15 1.0 0.02 0.02) = 0.003% HB3 ASN 119 - HG3 LYS+ 32 19.11 +/- 5.60 1.796% * 0.0564% (0.38 1.0 0.02 0.02) = 0.002% HE3 LYS+ 111 - HG3 LYS+ 32 19.95 +/- 4.54 0.413% * 0.0996% (0.68 1.0 0.02 0.02) = 0.001% HB2 ASN 119 - HG3 LYS+ 32 19.57 +/- 5.30 1.175% * 0.0222% (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 2834 (1.57, 1.28, 24.86 ppm): 20 chemical-shift based assignments, quality = 0.329, support = 3.89, residual support = 42.5: O T HB3 LYS+ 32 - HG2 LYS+ 32 2.77 +/- 0.23 26.042% * 74.8382% (0.41 10.0 10.00 3.96 42.69) = 72.530% kept O HD3 LYS+ 32 - HG2 LYS+ 32 2.62 +/- 0.24 31.835% * 22.8942% (0.12 10.0 1.00 3.75 42.69) = 27.124% kept HB3 LEU 90 - QB ALA 103 6.54 +/- 1.47 6.289% * 0.9283% (0.13 1.0 1.00 0.75 0.02) = 0.217% kept HG LEU 17 - QB ALA 103 8.54 +/- 3.86 2.957% * 0.4174% (0.26 1.0 1.00 0.17 0.02) = 0.046% HB ILE 19 - HG2 LYS+ 32 6.91 +/- 2.79 9.511% * 0.1116% (0.61 1.0 1.00 0.02 0.02) = 0.040% HB ILE 19 - QB ALA 103 6.83 +/- 3.31 6.058% * 0.0491% (0.27 1.0 1.00 0.02 0.02) = 0.011% HD3 LYS+ 32 - QB ALA 103 9.11 +/- 3.89 4.002% * 0.0601% (0.05 1.0 1.00 0.12 0.02) = 0.009% HG LEU 17 - HG2 LYS+ 32 9.59 +/- 3.04 1.679% * 0.1094% (0.60 1.0 1.00 0.02 0.02) = 0.007% HG3 LYS+ 60 - HG2 LYS+ 32 14.23 +/- 4.23 0.781% * 0.1134% (0.62 1.0 1.00 0.02 0.02) = 0.003% HG13 ILE 29 - HG2 LYS+ 32 9.98 +/- 2.34 1.543% * 0.0434% (0.24 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 32 - QB ALA 103 9.35 +/- 3.06 1.465% * 0.0329% (0.18 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 60 - HG2 LYS+ 32 13.92 +/- 3.56 0.445% * 0.1038% (0.56 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 24 - QB ALA 103 10.41 +/- 2.82 2.983% * 0.0141% (0.08 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 90 - HG2 LYS+ 32 13.13 +/- 4.19 0.664% * 0.0563% (0.31 1.0 1.00 0.02 0.67) = 0.001% HG13 ILE 29 - QB ALA 103 9.90 +/- 2.85 1.954% * 0.0191% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 9 - HG2 LYS+ 32 16.13 +/- 5.97 0.413% * 0.0563% (0.31 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - QB ALA 103 12.89 +/- 2.81 0.432% * 0.0456% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 60 - QB ALA 103 13.43 +/- 2.98 0.368% * 0.0498% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 9 - QB ALA 103 15.38 +/- 4.66 0.342% * 0.0248% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 32 14.41 +/- 2.43 0.238% * 0.0322% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 2839 (1.27, 1.13, 24.80 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 4.64, residual support = 42.7: O HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 94.395% * 99.0714% (0.62 10.0 1.00 4.64 42.69) = 99.995% kept T HG LEU 74 - HG3 LYS+ 32 12.97 +/- 2.97 0.457% * 0.7973% (0.50 1.0 10.00 0.02 0.92) = 0.004% QG2 THR 46 - HG3 LYS+ 32 11.06 +/- 4.46 3.882% * 0.0200% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 74 - HG3 LYS+ 32 13.76 +/- 3.76 0.489% * 0.0734% (0.46 1.0 1.00 0.02 0.92) = 0.000% HB2 LYS+ 55 - HG3 LYS+ 32 15.50 +/- 4.43 0.777% * 0.0379% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.25 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 = 0.18, support = 2.53, residual support = 7.76: QB ALA 70 - HB2 SER 69 4.49 +/- 0.67 37.699% * 31.5405% (0.23 1.45 3.15) = 54.330% kept HB3 LEU 67 - HA ILE 48 7.13 +/- 2.94 18.265% * 47.2293% (0.12 4.25 15.26) = 39.416% kept HB3 LEU 67 - HB2 SER 69 7.36 +/- 1.42 15.270% * 4.5027% (0.20 0.25 0.51) = 3.142% kept HG LEU 74 - HB2 SER 69 11.27 +/- 2.78 5.159% * 7.5099% (0.06 1.30 1.03) = 1.770% kept HG LEU 74 - HA ILE 48 12.49 +/- 3.21 3.158% * 8.6426% (0.04 2.48 0.10) = 1.247% kept HB2 LYS+ 72 - HB2 SER 69 8.11 +/- 2.20 14.735% * 0.0804% (0.04 0.02 0.42) = 0.054% QB ALA 70 - HA ILE 48 12.43 +/- 2.42 2.604% * 0.2624% (0.14 0.02 0.02) = 0.031% HD3 LYS+ 108 - HA ILE 48 21.48 +/- 4.45 1.097% * 0.0692% (0.04 0.02 0.02) = 0.003% HD3 LYS+ 108 - HB2 SER 69 18.89 +/- 3.49 0.641% * 0.1144% (0.06 0.02 0.02) = 0.003% HB2 LYS+ 72 - HA ILE 48 14.95 +/- 3.27 1.373% * 0.0486% (0.03 0.02 0.02) = 0.003% 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): 11 chemical-shift based assignments, quality = 0.145, support = 7.2, residual support = 148.6: O QG2 ILE 48 - HA ILE 48 2.79 +/- 0.37 54.738% * 93.7411% (0.15 10.0 7.25 149.75) = 99.191% kept QD1 ILE 68 - HA ILE 48 7.33 +/- 2.66 15.307% * 1.1153% (0.13 1.0 0.26 0.02) = 0.330% kept HG2 PRO 59 - HA ILE 48 8.88 +/- 2.99 13.200% * 0.8280% (0.08 1.0 0.34 0.02) = 0.211% kept HG LEU 67 - HA ILE 48 8.29 +/- 2.53 5.798% * 1.8107% (0.07 1.0 0.82 15.26) = 0.203% kept HG LEU 74 - HA ILE 48 12.49 +/- 3.21 1.299% * 2.0690% (0.03 1.0 2.48 0.10) = 0.052% QG2 ILE 101 - HA ILE 48 11.40 +/- 2.85 2.017% * 0.0826% (0.13 1.0 0.02 0.02) = 0.003% HG3 LYS+ 66 - HA ILE 48 9.83 +/- 2.05 3.041% * 0.0485% (0.08 1.0 0.02 0.02) = 0.003% QD1 LEU 9 - HA ILE 48 13.92 +/- 3.52 1.793% * 0.0655% (0.10 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HA ILE 48 11.55 +/- 1.80 1.036% * 0.1043% (0.16 1.0 0.02 0.02) = 0.002% QD2 LEU 9 - HA ILE 48 14.65 +/- 3.89 1.084% * 0.0865% (0.13 1.0 0.02 0.02) = 0.002% HB2 LEU 9 - HA ILE 48 17.25 +/- 4.02 0.688% * 0.0485% (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 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 = 0.0689, support = 0.02, residual support = 0.02: HA ASN 89 - HB3 SER 69 12.53 +/- 2.78 26.615% * 41.4262% (0.08 0.02 0.02) = 40.248% kept HA ILE 48 - HB3 SER 69 12.37 +/- 2.16 22.725% * 47.6272% (0.09 0.02 0.02) = 39.509% kept HD2 PRO 31 - HB3 SER 69 8.79 +/- 1.80 50.660% * 10.9466% (0.02 0.02 0.02) = 20.244% kept Distance limit 4.45 A violated in 18 structures by 3.61 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 = 2.87, residual support = 11.3: HN ILE 29 - QD2 LEU 23 4.52 +/- 1.67 100.000% *100.0000% (0.29 2.87 11.29) = 100.000% kept Distance limit 5.50 A violated in 2 structures by 0.38 A, kept. Peak 2866 (4.79, 0.29, 23.83 ppm): 7 chemical-shift based assignments, quality = 0.6, support = 3.12, residual support = 4.71: HA ASN 15 - QD2 LEU 23 9.10 +/- 5.92 32.785% * 33.1764% (0.62 3.40 6.03) = 53.024% kept HA ASP- 115 - QD2 LEU 23 13.08 +/- 6.85 19.850% * 27.0409% (0.51 3.36 5.06) = 26.167% kept HA PRO 116 - QD2 LEU 23 12.46 +/- 5.16 10.559% * 28.2997% (0.66 2.74 1.28) = 14.567% kept HA LYS+ 113 - QD2 LEU 23 13.95 +/- 6.10 10.717% * 8.7902% (0.83 0.67 0.02) = 4.592% kept HA ASN 89 - QD2 LEU 23 10.50 +/- 2.97 14.171% * 1.8431% (0.22 0.53 0.27) = 1.273% kept HA MET 97 - QD2 LEU 23 12.23 +/- 3.63 10.405% * 0.7221% (0.14 0.33 0.02) = 0.366% kept HA GLU- 107 - QD2 LEU 23 16.79 +/- 3.09 1.514% * 0.1274% (0.41 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 2867 (4.78, 0.84, 23.68 ppm): 6 chemical-shift based assignments, quality = 0.15, support = 3.76, residual support = 28.6: HA ASN 89 - QD2 LEU 90 4.91 +/- 0.73 44.199% * 63.8278% (0.10 4.47 34.84) = 81.806% kept HA LYS+ 113 - QD2 LEU 90 11.08 +/- 4.38 18.090% * 32.7102% (0.37 0.64 0.31) = 17.158% kept HA PRO 116 - QD2 LEU 90 9.71 +/- 2.91 13.009% * 1.1106% (0.40 0.02 0.02) = 0.419% kept HA ASN 15 - QD2 LEU 90 11.62 +/- 4.41 12.339% * 1.1082% (0.40 0.02 0.02) = 0.396% kept HA ASP- 115 - QD2 LEU 90 10.99 +/- 2.91 6.092% * 1.0718% (0.38 0.02 0.02) = 0.189% kept HA VAL 40 - QD2 LEU 90 14.56 +/- 3.46 6.272% * 0.1714% (0.06 0.02 0.02) = 0.031% 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): 14 chemical-shift based assignments, quality = 0.798, support = 3.81, residual support = 36.5: O T HB2 LEU 23 - QD2 LEU 23 2.67 +/- 0.41 42.677% * 56.2160% (0.86 10.0 10.00 4.22 45.63) = 73.393% kept T HB ILE 29 - QD2 LEU 23 4.44 +/- 1.58 20.527% * 41.8313% (0.64 1.0 10.00 2.70 11.29) = 26.268% kept HB3 GLN 16 - QD2 LEU 23 9.65 +/- 3.82 8.988% * 0.7833% (0.21 1.0 1.00 1.16 3.41) = 0.215% kept HB3 GLN 102 - QD2 LEU 23 9.44 +/- 3.43 3.836% * 0.7917% (0.86 1.0 1.00 0.28 0.02) = 0.093% HB3 GLU- 56 - QD2 LEU 23 9.36 +/- 3.64 10.677% * 0.0576% (0.88 1.0 1.00 0.02 0.02) = 0.019% HB3 GLU- 54 - QD2 LEU 23 9.13 +/- 2.77 2.857% * 0.0546% (0.83 1.0 1.00 0.02 0.02) = 0.005% HG2 PRO 112 - QD2 LEU 23 14.26 +/- 5.23 5.327% * 0.0208% (0.32 1.0 1.00 0.02 0.02) = 0.003% HB3 MET 118 - QD2 LEU 23 13.92 +/- 4.46 0.739% * 0.0465% (0.71 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QD2 LEU 23 12.03 +/- 4.38 1.328% * 0.0250% (0.38 1.0 1.00 0.02 1.28) = 0.001% HG2 GLU- 18 - QD2 LEU 23 10.86 +/- 1.74 1.091% * 0.0188% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QD2 LEU 23 16.84 +/- 2.50 0.382% * 0.0509% (0.78 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QD2 LEU 23 15.39 +/- 2.82 0.291% * 0.0608% (0.93 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - QD2 LEU 23 13.24 +/- 3.36 1.119% * 0.0107% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD2 LEU 23 18.76 +/- 3.33 0.161% * 0.0320% (0.49 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 2874 (1.63, 0.29, 23.82 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 3.73, residual support = 45.4: O HG LEU 23 - QD2 LEU 23 2.12 +/- 0.02 79.151% * 91.3392% (0.84 10.0 1.00 3.74 45.63) = 99.313% kept HB3 ARG+ 22 - QD2 LEU 23 5.85 +/- 1.22 6.687% * 7.1038% (0.60 1.0 1.00 2.16 5.79) = 0.653% kept T HG12 ILE 101 - QD2 LEU 23 10.64 +/- 2.48 1.198% * 0.8507% (0.78 1.0 10.00 0.02 0.02) = 0.014% T HG3 ARG+ 84 - QD2 LEU 23 15.32 +/- 4.29 2.444% * 0.3474% (0.32 1.0 10.00 0.02 0.02) = 0.012% HB ILE 100 - QD2 LEU 23 9.20 +/- 2.36 3.007% * 0.0851% (0.78 1.0 1.00 0.02 0.02) = 0.004% HB3 MET 97 - QD2 LEU 23 11.59 +/- 3.11 4.261% * 0.0577% (0.53 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 67 - QD2 LEU 23 11.07 +/- 1.98 0.792% * 0.0851% (0.78 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 8 - QD2 LEU 23 13.32 +/- 4.58 1.194% * 0.0347% (0.32 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 110 - QD2 LEU 23 15.48 +/- 4.67 0.597% * 0.0202% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 23 18.06 +/- 3.52 0.208% * 0.0536% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 23 15.81 +/- 4.38 0.461% * 0.0227% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.90 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 = 0.208, support = 3.16, residual support = 19.9: HA LEU 90 - QD2 LEU 90 2.98 +/- 0.77 34.551% * 29.8889% (0.21 2.64 12.93) = 60.018% kept HA ASN 89 - QD2 LEU 90 4.91 +/- 0.73 10.275% * 56.5666% (0.23 4.47 34.84) = 33.778% kept HA PRO 112 - QD2 LEU 90 11.05 +/- 4.26 12.179% * 4.2028% (0.15 0.50 0.02) = 2.975% kept HA ALA 91 - QD2 LEU 90 5.89 +/- 0.49 5.649% * 6.3683% (0.05 2.18 16.58) = 2.091% kept HA SER 85 - QD2 LEU 90 6.83 +/- 2.66 9.990% * 1.4670% (0.05 0.57 0.02) = 0.852% kept HA PRO 104 - QD2 LEU 90 6.23 +/- 2.06 9.415% * 0.2951% (0.27 0.02 0.02) = 0.161% kept HA THR 106 - QD2 LEU 90 9.03 +/- 2.69 4.128% * 0.1794% (0.16 0.02 0.02) = 0.043% HA VAL 73 - QD2 LEU 90 9.84 +/- 2.37 2.447% * 0.2384% (0.22 0.02 0.13) = 0.034% HA ILE 29 - QD2 LEU 90 12.16 +/- 2.93 1.444% * 0.2470% (0.22 0.02 0.02) = 0.021% HA VAL 73 - QG1 VAL 122 12.16 +/- 5.26 2.776% * 0.0580% (0.05 0.02 0.02) = 0.009% HA THR 106 - QG1 VAL 122 14.73 +/- 3.93 1.285% * 0.0437% (0.04 0.02 0.02) = 0.003% HA PRO 104 - QG1 VAL 122 14.29 +/- 3.60 0.693% * 0.0718% (0.07 0.02 0.02) = 0.003% HA LEU 90 - QG1 VAL 122 14.48 +/- 3.92 0.682% * 0.0550% (0.05 0.02 0.02) = 0.002% HA PRO 52 - QD2 LEU 90 17.51 +/- 4.96 0.718% * 0.0518% (0.05 0.02 0.02) = 0.002% HA ASN 89 - QG1 VAL 122 13.54 +/- 3.33 0.591% * 0.0616% (0.06 0.02 0.02) = 0.002% HD3 PRO 59 - QD2 LEU 90 15.63 +/- 4.32 0.474% * 0.0518% (0.05 0.02 0.02) = 0.001% HA ILE 29 - QG1 VAL 122 17.44 +/- 3.76 0.318% * 0.0601% (0.05 0.02 0.02) = 0.001% HA PRO 112 - QG1 VAL 122 16.01 +/- 4.33 0.461% * 0.0408% (0.04 0.02 0.02) = 0.001% HA ALA 91 - QG1 VAL 122 14.59 +/- 4.49 0.666% * 0.0142% (0.01 0.02 0.02) = 0.001% HA SER 85 - QG1 VAL 122 12.74 +/- 3.30 0.746% * 0.0126% (0.01 0.02 0.02) = 0.001% HD3 PRO 59 - QG1 VAL 122 20.29 +/- 4.95 0.304% * 0.0126% (0.01 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 122 21.36 +/- 5.58 0.208% * 0.0126% (0.01 0.02 0.02) = 0.000% Distance limit 4.93 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 = 3.41, residual support = 9.43: HN THR 24 - QG2 THR 24 2.36 +/- 0.67 100.000% *100.0000% (0.78 3.41 9.43) = 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 = 0.49, support = 3.35, residual support = 10.1: HN ILE 100 - QG1 VAL 99 3.83 +/- 0.57 67.872% * 89.7294% (0.50 3.49 10.63) = 94.860% kept HN LEU 23 - QG1 VAL 99 8.10 +/- 3.77 32.128% * 10.2706% (0.27 0.76 0.02) = 5.140% 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): 8 chemical-shift based assignments, quality = 0.0467, support = 1.46, residual support = 5.62: HN ASN 89 - HB2 SER 85 5.26 +/- 2.32 40.229% * 80.9043% (0.04 1.54 5.93) = 94.873% kept HN ALA 91 - HB2 SER 85 7.21 +/- 2.33 21.172% * 4.1285% (0.17 0.02 0.02) = 2.548% kept HN ASP- 28 - HB2 SER 85 15.41 +/- 3.94 9.117% * 2.5547% (0.10 0.02 0.02) = 0.679% kept HN VAL 99 - HB2 SER 85 15.23 +/- 2.61 5.130% * 3.2189% (0.13 0.02 0.02) = 0.481% kept HN HIS+ 8 - HB2 SER 85 22.30 +/- 5.00 5.588% * 2.3846% (0.10 0.02 0.02) = 0.388% kept HN LEU 9 - HB2 SER 85 21.83 +/- 4.41 3.264% * 3.7774% (0.15 0.02 0.02) = 0.359% kept HN GLY 114 - HB2 SER 85 12.05 +/- 3.03 8.858% * 1.3000% (0.05 0.02 0.02) = 0.336% kept HN ASN 76 - HB2 SER 85 11.63 +/- 1.61 6.641% * 1.7316% (0.07 0.02 0.02) = 0.335% kept Distance limit 5.50 A violated in 2 structures by 0.37 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): 7 chemical-shift based assignments, quality = 0.278, support = 1.1, residual support = 0.664: HA ASN 15 - QG2 THR 24 12.49 +/- 6.95 29.336% * 23.1112% (0.25 1.10 0.98) = 37.809% kept HA PRO 116 - QG2 THR 24 14.34 +/- 5.63 14.937% * 32.6615% (0.28 1.40 0.59) = 27.206% kept HA ASP- 115 - QG2 THR 24 15.11 +/- 6.66 14.752% * 20.2127% (0.18 1.35 0.58) = 16.628% kept HA LYS+ 113 - QG2 THR 24 15.37 +/- 6.49 14.622% * 18.2910% (0.47 0.46 0.23) = 14.914% kept HA ASN 89 - QG2 THR 24 13.55 +/- 3.74 13.720% * 3.6781% (0.21 0.21 0.02) = 2.814% kept HA MET 97 - QG2 THR 24 14.94 +/- 3.85 9.187% * 0.7352% (0.43 0.02 0.02) = 0.377% kept HA GLU- 107 - QG2 THR 24 19.18 +/- 3.53 3.446% * 1.3102% (0.78 0.02 0.02) = 0.252% kept Distance limit 5.50 A violated in 7 structures by 1.16 A, kept. Peak 2973 (4.72, 1.01, 23.11 ppm): 7 chemical-shift based assignments, quality = 0.792, support = 0.602, residual support = 0.0313: HA2 GLY 30 - QG1 VAL 99 9.04 +/- 2.86 24.362% * 73.5019% (0.80 0.70 0.02) = 82.543% kept HA PRO 31 - QG1 VAL 99 10.36 +/- 2.43 14.425% * 17.3728% (0.99 0.13 0.12) = 11.552% kept HA ASN 89 - QG1 VAL 99 11.04 +/- 2.47 16.169% * 5.7107% (0.31 0.14 0.02) = 4.257% kept HA HIS+ 7 - QG1 VAL 99 15.26 +/- 4.01 9.387% * 1.7941% (0.68 0.02 0.02) = 0.776% kept HA MET 118 - QG1 VAL 99 14.16 +/- 5.74 16.250% * 0.5815% (0.22 0.02 0.02) = 0.436% kept HA VAL 40 - QG1 VAL 99 12.23 +/- 2.77 14.641% * 0.4574% (0.17 0.02 0.02) = 0.309% kept HA HIS+ 5 - QG1 VAL 99 16.90 +/- 3.97 4.766% * 0.5815% (0.22 0.02 0.02) = 0.128% kept Distance limit 5.50 A violated in 9 structures by 1.49 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): 14 chemical-shift based assignments, quality = 0.777, support = 1.26, residual support = 9.42: O HB THR 24 - QG2 THR 24 2.16 +/- 0.02 73.394% * 97.6634% (0.78 10.0 1.26 9.43) = 99.932% kept HA ASN 89 - QG2 THR 24 13.55 +/- 3.74 2.702% * 1.3071% (0.63 1.0 0.21 0.02) = 0.049% HA HIS+ 14 - QG2 THR 24 13.26 +/- 7.56 14.016% * 0.0287% (0.14 1.0 0.02 0.02) = 0.006% HA GLU- 50 - QG2 THR 24 9.57 +/- 2.67 2.025% * 0.1203% (0.60 1.0 0.02 0.02) = 0.003% HA ILE 100 - QG2 THR 24 11.65 +/- 2.83 2.731% * 0.0764% (0.38 1.0 0.02 0.02) = 0.003% HA VAL 99 - QG2 THR 24 12.03 +/- 3.77 1.178% * 0.1489% (0.75 1.0 0.02 0.02) = 0.002% HA LYS+ 111 - QG2 THR 24 17.08 +/- 5.30 0.686% * 0.1489% (0.75 1.0 0.02 0.02) = 0.001% HA ILE 101 - QG2 THR 24 12.12 +/- 2.18 0.654% * 0.0834% (0.42 1.0 0.02 0.02) = 0.001% HA PRO 86 - QG2 THR 24 15.45 +/- 4.97 0.678% * 0.0634% (0.32 1.0 0.02 0.02) = 0.001% HA ALA 103 - QG2 THR 24 13.02 +/- 3.24 0.827% * 0.0464% (0.23 1.0 0.02 0.02) = 0.001% HA VAL 73 - QG2 THR 24 15.76 +/- 1.71 0.212% * 0.1407% (0.71 1.0 0.02 0.02) = 0.000% HA CYS 121 - QG2 THR 24 17.24 +/- 4.11 0.307% * 0.0634% (0.32 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 THR 24 15.32 +/- 2.66 0.286% * 0.0574% (0.29 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 THR 24 14.41 +/- 2.08 0.305% * 0.0517% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2976 (4.38, 3.85, 64.58 ppm): 14 chemical-shift based assignments, quality = 0.213, support = 2.79, residual support = 4.75: HA ASN 89 - HB2 SER 85 5.48 +/- 2.24 31.837% * 69.2979% (0.22 3.15 5.93) = 78.802% kept HA SER 88 - HB2 SER 85 6.33 +/- 1.79 22.346% * 25.7095% (0.18 1.48 0.40) = 20.520% kept HA VAL 73 - HB2 SER 85 9.47 +/- 2.17 13.692% * 0.5711% (0.29 0.02 0.02) = 0.279% kept HA2 GLY 26 - HB2 SER 85 16.78 +/- 4.92 7.552% * 0.3713% (0.19 0.02 0.02) = 0.100% kept HA LYS+ 117 - HB2 SER 85 12.27 +/- 2.72 6.210% * 0.3020% (0.15 0.02 0.02) = 0.067% HA ASN 57 - HB2 SER 85 19.32 +/- 6.81 2.550% * 0.5739% (0.29 0.02 0.02) = 0.052% HA TRP 51 - HB2 SER 85 19.61 +/- 4.75 1.517% * 0.5298% (0.27 0.02 0.02) = 0.029% HA LYS+ 60 - HB2 SER 85 19.73 +/- 4.45 1.420% * 0.5626% (0.28 0.02 0.02) = 0.029% HB3 HIS+ 4 - HB2 SER 85 22.41 +/- 6.03 1.722% * 0.4386% (0.22 0.02 0.02) = 0.027% HA1 GLY 26 - HB2 SER 85 17.00 +/- 4.80 4.059% * 0.1771% (0.09 0.02 0.02) = 0.026% HA MET 1 - HB2 SER 85 24.02 +/- 7.11 2.605% * 0.2360% (0.12 0.02 0.02) = 0.022% HA THR 38 - HB2 SER 85 20.50 +/- 4.89 0.987% * 0.5298% (0.27 0.02 0.02) = 0.019% HA ALA 37 - HB2 SER 85 22.20 +/- 5.18 0.793% * 0.5727% (0.29 0.02 0.02) = 0.016% HA HIS+ 3 - HB2 SER 85 22.11 +/- 5.72 2.709% * 0.1278% (0.06 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 1 structures by 0.29 A, kept. Peak 2977 (4.37, 3.72, 64.56 ppm): 14 chemical-shift based assignments, quality = 0.0553, support = 2.27, residual support = 7.21: HA2 GLY 26 - HB3 SER 27 4.71 +/- 0.37 26.850% * 41.4385% (0.07 1.91 7.51) = 49.553% kept HA1 GLY 26 - HB3 SER 27 4.53 +/- 0.41 30.830% * 33.8908% (0.04 2.79 7.51) = 46.534% kept HA ASN 89 - HB3 SER 27 14.99 +/- 3.73 3.624% * 19.9650% (0.07 0.95 0.02) = 3.222% kept HA TRP 51 - HB3 SER 27 10.62 +/- 3.68 9.936% * 0.4345% (0.07 0.02 0.02) = 0.192% kept HB3 HIS+ 4 - HB3 SER 27 18.37 +/- 7.79 6.440% * 0.4866% (0.08 0.02 0.02) = 0.140% kept HA ASN 57 - HB3 SER 27 13.16 +/- 3.55 3.631% * 0.5236% (0.08 0.02 0.02) = 0.085% HA LYS+ 117 - HB3 SER 27 17.84 +/- 7.16 4.244% * 0.3727% (0.06 0.02 0.02) = 0.070% HA LYS+ 60 - HB3 SER 27 14.31 +/- 4.49 2.883% * 0.5414% (0.09 0.02 0.02) = 0.070% HA HIS+ 3 - HB3 SER 27 17.77 +/- 7.88 6.291% * 0.1851% (0.03 0.02 0.02) = 0.052% HA SER 88 - HB3 SER 27 16.07 +/- 4.24 2.334% * 0.2433% (0.04 0.02 0.02) = 0.025% HA VAL 73 - HB3 SER 27 16.81 +/- 2.96 0.956% * 0.5416% (0.09 0.02 0.02) = 0.023% HA MET 1 - HB3 SER 27 20.48 +/- 7.20 1.282% * 0.3072% (0.05 0.02 0.02) = 0.018% HA THR 38 - HB3 SER 27 20.85 +/- 3.20 0.413% * 0.5378% (0.09 0.02 0.02) = 0.010% HA ALA 37 - HB3 SER 27 23.31 +/- 3.38 0.286% * 0.5319% (0.09 0.02 0.02) = 0.007% 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 = 0.876, support = 0.171, residual support = 0.02: HA ASN 89 - QG2 THR 24 13.55 +/- 3.74 17.262% * 71.9992% (0.94 0.21 0.02) = 80.850% kept HA LYS+ 44 - QG2 THR 24 14.44 +/- 2.49 12.433% * 4.8825% (0.66 0.02 0.02) = 3.949% kept HA VAL 105 - QG2 THR 24 15.54 +/- 3.26 10.490% * 5.6024% (0.76 0.02 0.02) = 3.823% kept HA THR 46 - QG2 THR 24 13.68 +/- 2.38 14.186% * 3.6810% (0.50 0.02 0.02) = 3.397% kept HA ALA 70 - QG2 THR 24 17.90 +/- 2.43 6.717% * 6.9810% (0.94 0.02 0.02) = 3.050% kept HA ARG+ 53 - QG2 THR 24 11.40 +/- 3.04 24.956% * 1.5577% (0.21 0.02 0.02) = 2.529% kept HA LYS+ 63 - QG2 THR 24 17.30 +/- 3.02 6.944% * 3.1368% (0.42 0.02 0.02) = 1.417% kept HB THR 106 - QG2 THR 24 17.36 +/- 3.54 7.013% * 2.1595% (0.29 0.02 0.02) = 0.985% kept Distance limit 5.37 A violated in 18 structures by 3.34 A, eliminated. Peak unassigned. Peak 2982 (4.02, 3.86, 64.56 ppm): 7 chemical-shift based assignments, quality = 0.122, support = 1.24, residual support = 8.49: O HB3 SER 85 - HB2 SER 85 1.75 +/- 0.00 92.046% * 35.9461% (0.08 10.0 1.00 1.00 8.81) = 89.001% kept HA ASN 89 - HB2 SER 85 5.48 +/- 2.24 7.151% * 57.0117% (0.43 1.0 1.00 3.15 5.93) = 10.967% kept T HB3 SER 77 - HB2 SER 85 13.86 +/- 2.31 0.235% * 2.8520% (0.34 1.0 10.00 0.02 0.02) = 0.018% T HA LYS+ 44 - HB2 SER 85 18.26 +/- 3.48 0.121% * 3.5219% (0.41 1.0 10.00 0.02 0.02) = 0.011% HB THR 38 - HB2 SER 85 19.45 +/- 4.85 0.194% * 0.3561% (0.42 1.0 1.00 0.02 0.02) = 0.002% HB THR 39 - HB2 SER 85 19.88 +/- 5.09 0.191% * 0.1629% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS+ 5 - HB2 SER 85 24.25 +/- 6.04 0.063% * 0.1493% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.25 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): 11 chemical-shift based assignments, quality = 0.755, support = 0.761, residual support = 1.15: HG2 GLN 102 - QG1 VAL 99 7.11 +/- 2.87 19.267% * 25.0143% (0.86 0.64 0.74) = 30.268% kept HG3 GLN 16 - QG1 VAL 99 10.12 +/- 5.41 14.290% * 33.6168% (0.64 1.15 1.61) = 30.170% kept HG2 GLN 16 - QG1 VAL 99 9.71 +/- 5.19 16.397% * 26.6604% (0.97 0.60 1.61) = 27.454% kept HA1 GLY 58 - QG1 VAL 99 9.50 +/- 4.46 16.986% * 8.1803% (0.30 0.60 0.02) = 8.727% kept HB3 GLU- 75 - QG1 VAL 99 7.80 +/- 3.12 14.452% * 2.9656% (0.30 0.22 0.02) = 2.692% kept HG2 MET 126 - QG1 VAL 99 16.47 +/- 8.15 6.017% * 0.6588% (0.72 0.02 0.02) = 0.249% kept HB2 ASP- 82 - QG1 VAL 99 13.14 +/- 3.15 2.877% * 0.8137% (0.88 0.02 0.02) = 0.147% kept HB3 PRO 104 - QG1 VAL 99 11.21 +/- 2.78 1.880% * 0.8993% (0.98 0.02 0.02) = 0.106% kept HG3 GLU- 54 - QG1 VAL 99 13.38 +/- 4.83 3.725% * 0.3405% (0.37 0.02 0.02) = 0.080% HG2 PRO 104 - QG1 VAL 99 10.30 +/- 2.41 2.515% * 0.3730% (0.41 0.02 0.02) = 0.059% HB2 LYS+ 113 - QG1 VAL 99 16.38 +/- 4.54 1.592% * 0.4773% (0.52 0.02 0.02) = 0.048% 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 = 0.518, support = 0.594, residual support = 0.189: HB3 LYS+ 32 - QG1 VAL 99 12.34 +/- 2.71 7.351% * 31.7545% (0.78 0.65 0.02) = 25.932% kept HB3 LEU 17 - QG1 VAL 99 12.11 +/- 3.82 8.185% * 27.2943% (0.67 0.64 0.25) = 24.819% kept HD3 LYS+ 60 - QG1 VAL 99 11.46 +/- 4.44 16.319% * 8.5247% (0.17 0.81 0.39) = 15.454% kept HG LEU 17 - QG1 VAL 99 12.01 +/- 4.18 9.515% * 9.1392% (0.21 0.69 0.25) = 9.660% kept HG3 LYS+ 60 - QG1 VAL 99 12.01 +/- 3.98 9.487% * 8.5432% (0.26 0.52 0.39) = 9.004% kept HD3 LYS+ 32 - QG1 VAL 99 12.36 +/- 2.19 7.129% * 10.6032% (0.75 0.22 0.02) = 8.398% kept HB ILE 19 - QG1 VAL 99 9.05 +/- 3.42 20.124% * 2.5116% (0.23 0.17 0.02) = 5.615% kept HG3 LYS+ 78 - QG1 VAL 99 13.31 +/- 3.85 12.194% * 0.2958% (0.23 0.02 0.02) = 0.401% kept HG3 LYS+ 110 - QG1 VAL 99 16.13 +/- 3.45 4.983% * 0.6882% (0.54 0.02 0.02) = 0.381% kept HG2 LYS+ 110 - QG1 VAL 99 16.51 +/- 3.54 4.713% * 0.6452% (0.51 0.02 0.02) = 0.338% kept Distance limit 5.50 A violated in 7 structures by 1.19 A, kept. Peak 2999 (1.55, 1.54, 23.11 ppm): 1 diagonal assignment: QG2 THR 24 - QG2 THR 24 (0.93) kept Peak 3002 (1.58, 1.02, 23.15 ppm): 11 chemical-shift based assignments, quality = 0.483, support = 0.618, residual support = 0.231: HD3 LYS+ 60 - QG1 VAL 99 11.46 +/- 4.44 15.723% * 18.1386% (0.40 0.81 0.39) = 28.265% kept HB3 LYS+ 32 - QG1 VAL 99 12.34 +/- 2.71 7.325% * 26.5697% (0.73 0.65 0.02) = 19.291% kept HG LEU 17 - QG1 VAL 99 12.01 +/- 4.18 9.289% * 17.7921% (0.46 0.69 0.25) = 16.380% kept HG3 LYS+ 60 - QG1 VAL 99 12.01 +/- 3.98 8.785% * 15.2172% (0.52 0.52 0.39) = 13.250% kept HB ILE 19 - QG1 VAL 99 9.05 +/- 3.42 19.858% * 4.6770% (0.49 0.17 0.02) = 9.205% kept HB3 LEU 17 - QG1 VAL 99 12.11 +/- 3.82 8.142% * 11.2156% (0.31 0.64 0.25) = 9.051% kept HD3 LYS+ 32 - QG1 VAL 99 12.36 +/- 2.19 7.064% * 4.9785% (0.40 0.22 0.02) = 3.485% kept HB3 LEU 9 - QG1 VAL 99 13.74 +/- 3.99 9.894% * 0.8131% (0.13 0.11 0.02) = 0.797% kept HG3 LYS+ 110 - QG1 VAL 99 16.13 +/- 3.45 4.795% * 0.2367% (0.21 0.02 0.02) = 0.113% kept HG2 LYS+ 110 - QG1 VAL 99 16.51 +/- 3.54 4.505% * 0.2123% (0.19 0.02 0.02) = 0.095% HB3 LEU 90 - QG1 VAL 99 14.50 +/- 2.91 4.620% * 0.1491% (0.13 0.02 0.02) = 0.068% Distance limit 5.50 A violated in 8 structures by 1.36 A, kept. Peak 3004 (1.46, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3015 (1.00, 1.01, 23.12 ppm): 1 diagonal assignment: QG1 VAL 99 - QG1 VAL 99 (0.88) kept Peak 3016 (0.95, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3020 (0.74, 1.01, 23.14 ppm): 9 chemical-shift based assignments, quality = 0.592, support = 1.02, residual support = 0.883: QD1 ILE 68 - QG1 VAL 99 5.74 +/- 1.95 24.113% * 33.4411% (0.86 0.67 0.29) = 46.909% kept QG2 ILE 101 - QG1 VAL 99 5.34 +/- 1.80 24.582% * 16.7921% (0.17 1.72 2.65) = 24.013% kept HG LEU 74 - QG1 VAL 99 6.68 +/- 2.01 15.659% * 17.1204% (0.17 1.71 0.69) = 15.596% kept HG3 LYS+ 66 - QG1 VAL 99 10.12 +/- 4.28 16.256% * 9.9822% (0.95 0.18 0.02) = 9.440% kept QD2 LEU 9 - QG1 VAL 99 11.97 +/- 3.18 3.418% * 10.5287% (0.86 0.21 0.02) = 2.094% kept QD1 LEU 9 - QG1 VAL 99 11.25 +/- 2.81 2.634% * 10.7133% (0.95 0.19 0.02) = 1.641% kept QG2 ILE 48 - QG1 VAL 99 8.52 +/- 1.86 7.931% * 0.2776% (0.24 0.02 0.02) = 0.128% kept QG2 VAL 40 - QG1 VAL 99 11.53 +/- 2.74 2.645% * 0.7648% (0.65 0.02 0.02) = 0.118% kept HG3 LYS+ 44 - QG1 VAL 99 12.22 +/- 2.60 2.762% * 0.3798% (0.33 0.02 0.02) = 0.061% Distance limit 4.97 A violated in 0 structures by 0.00 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 = 0.432, support = 1.38, residual support = 2.62: T QD1 ILE 101 - QG1 VAL 99 5.18 +/- 2.28 51.617% * 98.7101% (0.43 10.00 1.40 2.65) = 98.790% kept QD1 LEU 23 - QG1 VAL 99 6.49 +/- 3.43 48.383% * 1.2899% (0.73 1.00 0.11 0.02) = 1.210% kept Distance limit 5.07 A violated in 0 structures by 0.05 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 = 0.317, support = 1.93, residual support = 13.8: O HN ARG+ 22 - HA PHE 21 2.46 +/- 0.19 58.149% * 50.5981% (0.35 10.0 1.52 6.97) = 61.337% kept O HN PHE 21 - HA PHE 21 2.86 +/- 0.11 37.696% * 49.1904% (0.26 10.0 2.58 24.54) = 38.657% kept HN LEU 17 - HA PHE 21 9.90 +/- 2.52 2.069% * 0.0696% (0.37 1.0 0.02 0.02) = 0.003% HN MET 97 - HA PHE 21 9.98 +/- 2.18 1.504% * 0.0822% (0.44 1.0 0.02 0.14) = 0.003% HN THR 96 - HA PHE 21 12.25 +/- 2.07 0.582% * 0.0597% (0.32 1.0 0.02 0.02) = 0.001% Distance limit 5.28 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 = 0.113, support = 2.28, residual support = 19.4: HG LEU 74 - HA PHE 21 8.36 +/- 4.11 17.564% * 41.4199% (0.10 3.41 6.81) = 40.446% kept QG2 ILE 29 - HA PHE 21 4.37 +/- 1.58 23.892% * 23.2946% (0.11 1.73 30.52) = 30.942% kept HG12 ILE 29 - HA PHE 21 5.27 +/- 1.56 17.818% * 23.1091% (0.13 1.49 30.52) = 22.892% kept HG12 ILE 68 - HA PHE 21 6.17 +/- 1.80 12.532% * 6.8467% (0.11 0.51 4.64) = 4.770% kept HG13 ILE 68 - HA PHE 21 6.50 +/- 1.59 8.828% * 0.7156% (0.02 0.25 4.64) = 0.351% kept QD1 LEU 17 - HA PHE 21 9.66 +/- 1.93 2.295% * 1.5795% (0.16 0.09 0.02) = 0.202% kept QG2 VAL 73 - HA PHE 21 11.07 +/- 2.66 1.504% * 1.8895% (0.10 0.16 0.02) = 0.158% kept QG2 VAL 99 - HA PHE 21 7.55 +/- 2.76 9.919% * 0.2544% (0.11 0.02 0.02) = 0.140% kept QG2 VAL 62 - HA PHE 21 10.40 +/- 2.44 3.271% * 0.2965% (0.13 0.02 0.02) = 0.054% QG1 VAL 105 - HA PHE 21 11.72 +/- 2.18 1.841% * 0.3695% (0.16 0.02 0.02) = 0.038% HG3 LYS+ 63 - HA PHE 21 15.82 +/- 2.94 0.537% * 0.2246% (0.09 0.02 0.02) = 0.007% 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 = 4.43, residual support = 29.1: O HN ILE 29 - HA ASP- 28 2.35 +/- 0.13 71.041% * 99.9554% (0.65 10.0 4.43 29.09) = 99.982% kept HN LEU 23 - HA ASP- 28 4.96 +/- 1.96 28.959% * 0.0446% (0.29 1.0 0.02 0.02) = 0.018% Distance limit 5.43 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 = 0.695, support = 3.63, residual support = 36.5: O T HB3 ASP- 28 - HA ASP- 28 2.65 +/- 0.24 81.001% * 95.8715% (0.70 10.0 10.00 3.66 36.90) = 99.046% kept HA1 GLY 58 - HA ASP- 28 8.84 +/- 3.16 18.572% * 4.0246% (0.51 1.0 1.00 1.14 0.02) = 0.953% kept HB2 LYS+ 78 - HA ASP- 28 18.51 +/- 4.26 0.426% * 0.1039% (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 = 0.925, support = 2.99, residual support = 36.8: O T HB2 ASP- 28 - HA ASP- 28 2.55 +/- 0.32 63.808% * 98.2697% (0.93 10.0 10.00 3.00 36.90) = 99.677% kept HA1 GLY 58 - HA ASP- 28 8.84 +/- 3.16 14.041% * 1.3214% (0.22 1.0 1.00 1.14 0.02) = 0.295% kept HG3 GLN 102 - HA ASP- 28 10.75 +/- 3.72 11.618% * 0.0972% (0.92 1.0 1.00 0.02 0.02) = 0.018% HB VAL 47 - HA ASP- 28 10.05 +/- 3.83 4.464% * 0.0983% (0.93 1.0 1.00 0.02 0.02) = 0.007% HB3 GLU- 75 - HA ASP- 28 13.77 +/- 3.73 1.135% * 0.0750% (0.71 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 43 - HA ASP- 28 11.47 +/- 1.86 2.099% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 56 - HA ASP- 28 11.75 +/- 3.19 1.643% * 0.0196% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - HA ASP- 28 19.28 +/- 4.14 0.300% * 0.0794% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HA ASP- 28 12.18 +/- 2.63 0.892% * 0.0221% (0.21 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 = 5.05, residual support = 36.4: O HN ILE 68 - HA LEU 67 2.79 +/- 0.23 93.211% * 99.7849% (0.38 10.0 5.05 36.42) = 99.995% kept HN ASP- 36 - HA LEU 67 14.53 +/- 3.45 1.533% * 0.1759% (0.68 1.0 0.02 0.02) = 0.003% HN GLN 102 - HA LEU 67 11.03 +/- 3.22 5.256% * 0.0392% (0.15 1.0 0.02 0.02) = 0.002% 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 = 0.496, support = 3.99, residual support = 27.8: HB ILE 68 - HA LEU 67 4.69 +/- 0.39 73.228% * 32.8460% (0.30 4.31 36.42) = 57.226% kept HG LEU 74 - HA LEU 67 10.30 +/- 3.68 26.772% * 67.1540% (0.75 3.57 16.17) = 42.774% 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 = 0.657, support = 4.79, residual support = 42.3: QD1 LEU 67 - HA LEU 67 3.49 +/- 0.48 33.240% * 41.6621% (0.67 5.11 47.59) = 69.435% kept HG13 ILE 68 - HA LEU 67 5.65 +/- 0.81 11.685% * 37.2500% (0.71 4.34 36.42) = 21.823% kept HG LEU 74 - HA LEU 67 10.30 +/- 3.68 8.685% * 19.0449% (0.44 3.57 16.17) = 8.293% kept QG2 VAL 73 - HA LEU 67 11.52 +/- 3.07 4.184% * 1.1585% (0.60 0.16 0.02) = 0.243% kept QG1 VAL 47 - HA LEU 67 6.63 +/- 2.82 16.324% * 0.1517% (0.62 0.02 0.02) = 0.124% kept QG2 VAL 99 - HA LEU 67 9.84 +/- 2.54 3.411% * 0.1388% (0.57 0.02 0.02) = 0.024% QG2 VAL 47 - HA LEU 67 7.20 +/- 3.10 13.563% * 0.0318% (0.13 0.02 0.02) = 0.022% QG2 VAL 105 - HA LEU 67 11.76 +/- 2.20 1.486% * 0.1455% (0.60 0.02 0.02) = 0.011% QG2 VAL 87 - HA LEU 67 14.21 +/- 2.76 0.920% * 0.1677% (0.69 0.02 0.02) = 0.008% QD1 LEU 17 - HA LEU 67 11.55 +/- 2.45 2.088% * 0.0505% (0.21 0.02 0.02) = 0.005% QG1 VAL 80 - HA LEU 67 15.78 +/- 4.17 1.262% * 0.0747% (0.31 0.02 0.02) = 0.005% QG1 VAL 122 - HA LEU 67 16.22 +/- 6.16 1.650% * 0.0505% (0.21 0.02 0.02) = 0.004% QG1 VAL 105 - HA LEU 67 12.81 +/- 2.39 0.971% * 0.0453% (0.19 0.02 0.02) = 0.002% QG2 VAL 125 - HA LEU 67 18.31 +/- 6.47 0.529% * 0.0280% (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): 2 diagonal assignments: QG1 VAL 94 - QG1 VAL 94 (0.46) kept QG2 VAL 13 - QG2 VAL 13 (0.05) kept Peak 3299 (0.70, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3300 (0.91, 0.91, 20.89 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.65) kept QG2 VAL 105 - QG2 VAL 105 (0.40) kept Peak 3301 (0.84, 0.83, 20.87 ppm): 1 diagonal assignment: QG2 VAL 13 - QG2 VAL 13 (0.72) kept Peak 3302 (1.38, 1.37, 18.84 ppm): 1 diagonal assignment: QB ALA 91 - QB ALA 91 (0.63) kept Peak 3303 (0.86, 0.86, 17.88 ppm): 1 diagonal assignment: QG2 ILE 100 - QG2 ILE 100 (0.72) kept Peak 3304 (2.06, 0.71, 17.86 ppm): 13 chemical-shift based assignments, quality = 0.501, support = 4.12, residual support = 12.3: HB3 GLU- 75 - QG2 ILE 101 3.82 +/- 1.78 37.708% * 92.3967% (0.51 4.23 12.65) = 97.186% kept HB3 LYS+ 120 - QG2 ILE 101 12.38 +/- 5.45 17.210% * 4.2765% (0.42 0.23 0.02) = 2.053% kept HA1 GLY 58 - QG2 ILE 101 11.15 +/- 4.17 14.773% * 1.3002% (0.09 0.35 0.02) = 0.536% kept HG3 ARG+ 53 - QG2 ILE 101 14.56 +/- 4.41 8.555% * 0.4954% (0.57 0.02 0.02) = 0.118% kept HG3 PRO 86 - QG2 ILE 101 9.88 +/- 2.71 7.176% * 0.1724% (0.20 0.02 0.02) = 0.035% HB3 GLU- 10 - QG2 ILE 101 15.59 +/- 3.88 3.073% * 0.2659% (0.31 0.02 0.02) = 0.023% HB2 GLU- 45 - QG2 ILE 101 13.35 +/- 3.55 1.616% * 0.3065% (0.35 0.02 0.02) = 0.014% HD3 LYS+ 110 - QG2 ILE 101 14.17 +/- 3.64 1.900% * 0.1724% (0.20 0.02 0.02) = 0.009% HB VAL 62 - QG2 ILE 101 14.36 +/- 2.97 1.550% * 0.1724% (0.20 0.02 0.02) = 0.007% HB2 LEU 43 - QG2 ILE 101 10.95 +/- 2.50 2.160% * 0.1125% (0.13 0.02 0.02) = 0.007% HB2 LYS+ 110 - QG2 ILE 101 13.34 +/- 2.90 1.339% * 0.1405% (0.16 0.02 0.02) = 0.005% HB3 LYS+ 110 - QG2 ILE 101 12.68 +/- 3.09 2.113% * 0.0885% (0.10 0.02 0.02) = 0.005% HB VAL 125 - QG2 ILE 101 15.91 +/- 4.70 0.827% * 0.1000% (0.12 0.02 0.02) = 0.002% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 3305 (9.31, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.804, support = 6.34, residual support = 81.4: HN ILE 29 - QG2 ILE 29 3.34 +/- 0.57 36.318% * 54.1058% (0.92 6.24 82.53) = 55.303% kept HN ILE 29 - HG12 ILE 29 3.41 +/- 0.98 36.642% * 41.8664% (0.67 6.68 82.53) = 43.175% kept HN LEU 23 - QG2 ILE 29 5.55 +/- 1.28 12.911% * 2.3171% (0.53 0.47 11.29) = 0.842% kept HN LEU 23 - HG12 ILE 29 5.97 +/- 1.88 14.129% * 1.7107% (0.38 0.48 11.29) = 0.680% 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 = 0.122, support = 2.4, residual support = 5.36: HG13 ILE 68 - HA LYS+ 44 7.62 +/- 2.03 13.084% * 55.5847% (0.14 3.38 10.22) = 43.359% kept QD1 LEU 67 - HA LYS+ 44 4.58 +/- 1.50 23.705% * 28.0683% (0.13 1.86 1.72) = 39.668% kept QG1 VAL 47 - HA LYS+ 44 5.26 +/- 1.51 20.339% * 8.8089% (0.11 0.65 0.48) = 10.682% kept QG2 VAL 62 - HA LYS+ 44 5.45 +/- 2.09 18.583% * 5.4659% (0.02 2.05 3.35) = 6.056% kept QG2 VAL 99 - HA LYS+ 44 11.85 +/- 2.30 2.328% * 0.3533% (0.15 0.02 0.02) = 0.049% QG2 VAL 73 - HA LYS+ 44 13.71 +/- 2.65 2.253% * 0.3636% (0.15 0.02 0.02) = 0.049% QG1 VAL 122 - HA LYS+ 44 17.14 +/- 6.37 8.887% * 0.0690% (0.03 0.02 0.02) = 0.037% QG2 VAL 105 - HA LYS+ 44 14.06 +/- 3.12 1.593% * 0.2548% (0.11 0.02 0.02) = 0.024% QD1 LEU 17 - HA LYS+ 44 13.07 +/- 3.30 2.307% * 0.1619% (0.07 0.02 0.02) = 0.022% HG LEU 74 - HA LYS+ 44 13.27 +/- 2.81 1.036% * 0.2361% (0.10 0.02 0.02) = 0.015% QG1 VAL 105 - HA LYS+ 44 15.17 +/- 3.32 1.413% * 0.1478% (0.06 0.02 0.02) = 0.012% QG2 VAL 87 - HA LYS+ 44 15.42 +/- 3.12 0.655% * 0.3154% (0.13 0.02 0.02) = 0.012% HG12 ILE 29 - HA LYS+ 44 10.23 +/- 2.32 3.393% * 0.0608% (0.03 0.02 0.02) = 0.012% QG1 VAL 80 - HA LYS+ 44 17.54 +/- 3.78 0.423% * 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 3307 (2.37, 3.93, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.107, support = 1.53, residual support = 0.124: HA1 GLY 58 - HA LYS+ 44 11.66 +/- 2.67 27.252% * 96.4096% (0.11 1.56 0.12) = 97.777% kept HB3 ASP- 28 - HA LYS+ 44 11.76 +/- 2.55 26.941% * 0.8472% (0.07 0.02 0.02) = 0.849% kept HB2 CYS 121 - HA LYS+ 44 19.90 +/- 6.90 16.581% * 0.9198% (0.08 0.02 0.02) = 0.568% kept HG3 GLU- 50 - HA LYS+ 44 12.41 +/- 2.39 21.069% * 0.5254% (0.05 0.02 0.61) = 0.412% kept HB2 LYS+ 78 - HA LYS+ 44 21.21 +/- 4.24 8.158% * 1.2980% (0.11 0.02 0.02) = 0.394% kept Distance limit 5.50 A violated in 15 structures by 3.20 A, eliminated. Peak unassigned. Peak 3308 (4.00, 0.69, 14.32 ppm): 16 chemical-shift based assignments, quality = 0.37, support = 2.66, residual support = 8.96: T HA LYS+ 44 - QD1 ILE 68 6.28 +/- 1.66 14.608% * 44.9652% (0.12 10.00 2.14 10.22) = 46.205% kept HA ASN 89 - QD1 ILE 19 7.52 +/- 3.22 14.895% * 40.7153% (0.61 1.00 3.72 9.85) = 42.658% kept HB THR 95 - QD1 ILE 19 7.69 +/- 2.99 13.798% * 8.2298% (0.51 1.00 0.89 0.44) = 7.988% kept HA LYS+ 44 - QD1 ILE 19 8.26 +/- 2.22 8.304% * 3.5866% (0.61 1.00 0.33 0.02) = 2.095% kept HA ASN 89 - QD1 ILE 68 8.39 +/- 2.34 8.259% * 1.3475% (0.12 1.00 0.60 0.50) = 0.783% kept HB THR 39 - QD1 ILE 19 9.06 +/- 2.23 6.556% * 0.2167% (0.60 1.00 0.02 0.02) = 0.100% HA1 GLY 92 - QD1 ILE 19 9.89 +/- 2.30 3.760% * 0.1847% (0.51 1.00 0.02 0.02) = 0.049% HB THR 38 - QD1 ILE 19 7.84 +/- 1.94 8.016% * 0.0551% (0.15 1.00 0.02 0.02) = 0.031% HB THR 38 - QD1 ILE 68 8.91 +/- 1.89 5.083% * 0.0620% (0.03 1.00 0.11 0.02) = 0.022% HB THR 95 - QD1 ILE 68 8.76 +/- 2.34 5.870% * 0.0377% (0.10 1.00 0.02 0.02) = 0.016% HB THR 39 - QD1 ILE 68 8.69 +/- 1.93 4.713% * 0.0442% (0.12 1.00 0.02 0.02) = 0.015% HB3 SER 77 - QD1 ILE 19 13.77 +/- 2.34 0.983% * 0.2105% (0.58 1.00 0.02 0.02) = 0.015% HB3 HIS+ 5 - QD1 ILE 19 17.07 +/- 3.80 0.804% * 0.2192% (0.61 1.00 0.02 0.02) = 0.012% HA1 GLY 92 - QD1 ILE 68 11.16 +/- 1.70 2.207% * 0.0377% (0.10 1.00 0.02 0.02) = 0.006% HB3 SER 77 - QD1 ILE 68 13.02 +/- 1.96 1.424% * 0.0429% (0.12 1.00 0.02 0.02) = 0.004% HB3 HIS+ 5 - QD1 ILE 68 16.61 +/- 3.29 0.720% * 0.0447% (0.12 1.00 0.02 0.02) = 0.002% 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 = 0.484, support = 0.975, residual support = 0.876: HA1 GLY 58 - QD1 ILE 100 8.92 +/- 3.88 31.546% * 70.7716% (0.47 1.31 1.30) = 66.876% kept HG3 MET 97 - QD1 ILE 100 6.78 +/- 2.60 43.195% * 20.4906% (0.53 0.34 0.02) = 26.513% kept HE3 LYS+ 60 - QD1 ILE 100 11.21 +/- 4.61 25.260% * 8.7378% (0.46 0.16 0.02) = 6.611% kept Distance limit 5.50 A violated in 1 structures by 0.22 A, kept. Peak 3311 (0.83, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3312 (0.84, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3313 (1.97, 3.61, 50.61 ppm): 9 chemical-shift based assignments, quality = 0.335, support = 2.41, residual support = 21.1: O HG3 PRO 104 - HD2 PRO 104 2.66 +/- 0.29 83.972% * 99.5889% (0.33 10.0 2.41 21.14) = 99.991% kept HG3 PRO 116 - HD2 PRO 104 9.46 +/- 2.63 4.237% * 0.0609% (0.20 1.0 0.02 0.02) = 0.003% HG3 PRO 31 - HD2 PRO 104 9.35 +/- 2.40 3.536% * 0.0310% (0.10 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HD2 PRO 104 12.26 +/- 2.15 1.138% * 0.0768% (0.26 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HD2 PRO 104 16.15 +/- 6.07 2.540% * 0.0279% (0.09 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HD2 PRO 104 13.00 +/- 1.94 0.960% * 0.0609% (0.20 1.0 0.02 0.02) = 0.001% HB VAL 122 - HD2 PRO 104 15.63 +/- 3.51 0.687% * 0.0730% (0.25 1.0 0.02 0.02) = 0.001% HB VAL 13 - HD2 PRO 104 15.13 +/- 3.50 0.757% * 0.0650% (0.22 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HD2 PRO 104 10.02 +/- 1.82 2.174% * 0.0155% (0.05 1.0 0.02 0.68) = 0.000% Distance limit 4.88 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 = 1.84, residual support = 18.1: T QD2 LEU 74 - HB3 LEU 67 9.34 +/- 3.66 22.533% * 89.1018% (0.39 10.00 1.92 16.17) = 83.848% kept QG2 ILE 68 - HB3 LEU 67 5.32 +/- 0.75 32.494% * 8.2831% (0.41 1.00 1.72 36.42) = 11.240% kept QD2 LEU 43 - HB3 LEU 67 4.69 +/- 1.83 44.973% * 2.6151% (0.31 1.00 0.71 8.82) = 4.912% 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 = 3.87, residual support = 47.6: O HA LEU 67 - HB3 LEU 67 2.49 +/- 0.27 100.000% *100.0000% (0.06 10.0 3.87 47.59) = 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 = 0.323, support = 2.21, residual support = 6.81: HD3 LYS+ 20 - HB2 ASP- 28 4.93 +/- 1.88 32.230% * 24.9239% (0.36 1.54 6.92) = 33.969% kept HB3 LYS+ 20 - HB2 ASP- 28 5.12 +/- 1.55 27.158% * 28.7552% (0.25 2.62 6.92) = 33.024% kept HB2 LYS+ 20 - HB2 ASP- 28 5.44 +/- 1.15 17.647% * 42.0821% (0.36 2.60 6.92) = 31.403% kept HG LEU 74 - HB2 ASP- 28 9.52 +/- 2.51 11.134% * 3.2272% (0.19 0.39 0.02) = 1.519% kept QG2 THR 39 - HB2 ASP- 28 13.48 +/- 3.02 2.343% * 0.3019% (0.34 0.02 0.02) = 0.030% QB ALA 42 - HB2 ASP- 28 11.83 +/- 2.88 4.319% * 0.1486% (0.17 0.02 0.02) = 0.027% QG2 THR 38 - HB2 ASP- 28 12.40 +/- 2.04 2.381% * 0.1233% (0.14 0.02 0.02) = 0.012% HG2 LYS+ 78 - HB2 ASP- 28 19.80 +/- 4.41 0.723% * 0.2338% (0.26 0.02 0.02) = 0.007% QB ALA 91 - HB2 ASP- 28 12.62 +/- 1.69 1.405% * 0.0805% (0.09 0.02 0.02) = 0.005% QB ALA 37 - HB2 ASP- 28 16.91 +/- 2.46 0.660% * 0.1233% (0.14 0.02 0.02) = 0.003% 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 = 0.281, support = 1.92, residual support = 4.42: HG2 LYS+ 20 - HB2 ASP- 28 5.16 +/- 1.21 39.998% * 46.8663% (0.23 2.64 6.92) = 62.297% kept QG1 VAL 99 - HB2 ASP- 28 7.80 +/- 3.28 26.507% * 20.1123% (0.34 0.77 0.31) = 17.717% kept HG13 ILE 100 - HB2 ASP- 28 8.27 +/- 3.57 20.762% * 22.5311% (0.40 0.73 0.31) = 15.546% kept HG LEU 74 - HB2 ASP- 28 9.52 +/- 2.51 12.733% * 10.4903% (0.35 0.39 0.02) = 4.439% kept Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 3329 (1.39, 2.38, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.319, support = 2.18, residual support = 6.81: HB3 LYS+ 20 - HB3 ASP- 28 5.14 +/- 1.66 27.538% * 28.6451% (0.25 2.56 6.92) = 34.109% kept HD3 LYS+ 20 - HB3 ASP- 28 5.16 +/- 1.93 30.621% * 25.0559% (0.36 1.51 6.92) = 33.176% kept HB2 LYS+ 20 - HB3 ASP- 28 5.48 +/- 1.17 17.006% * 42.3535% (0.36 2.56 6.92) = 31.145% kept HG LEU 74 - HB3 ASP- 28 9.44 +/- 2.42 11.685% * 2.9128% (0.19 0.34 0.02) = 1.472% kept QB ALA 42 - HB3 ASP- 28 11.49 +/- 3.16 5.498% * 0.1517% (0.17 0.02 0.02) = 0.036% QG2 THR 39 - HB3 ASP- 28 13.18 +/- 3.22 2.515% * 0.3083% (0.34 0.02 0.02) = 0.034% QG2 THR 38 - HB3 ASP- 28 12.05 +/- 2.10 2.269% * 0.1259% (0.14 0.02 0.02) = 0.012% HG2 LYS+ 78 - HB3 ASP- 28 19.81 +/- 4.22 0.769% * 0.2388% (0.26 0.02 0.02) = 0.008% QB ALA 91 - HB3 ASP- 28 12.59 +/- 1.69 1.418% * 0.0822% (0.09 0.02 0.02) = 0.005% QB ALA 37 - HB3 ASP- 28 16.53 +/- 2.36 0.680% * 0.1259% (0.14 0.02 0.02) = 0.004% 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 = 0.237, support = 1.71, residual support = 3.66: HG2 LYS+ 20 - HB3 ASP- 28 5.34 +/- 1.31 37.575% * 38.2066% (0.14 2.68 6.92) = 50.976% kept HG13 ILE 100 - HB3 ASP- 28 8.04 +/- 3.77 24.327% * 30.9086% (0.40 0.75 0.31) = 26.699% kept QG1 VAL 99 - HB3 ASP- 28 7.45 +/- 3.15 26.057% * 18.3249% (0.25 0.72 0.31) = 16.955% kept HG LEU 74 - HB3 ASP- 28 9.44 +/- 2.42 12.042% * 12.5600% (0.36 0.34 0.02) = 5.370% kept Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 3331 (0.68, 3.46, 45.57 ppm): 9 chemical-shift based assignments, quality = 0.527, support = 1.7, residual support = 1.47: QG2 VAL 94 - HA1 GLY 71 5.25 +/- 3.35 35.729% * 31.0999% (0.54 1.74 1.41) = 46.649% kept QD1 ILE 19 - HA1 GLY 71 6.39 +/- 2.81 26.132% * 30.8117% (0.52 1.79 1.60) = 33.803% kept HG12 ILE 19 - HA1 GLY 71 7.76 +/- 3.42 13.733% * 28.8846% (0.54 1.60 1.60) = 16.653% kept QG1 VAL 62 - HA1 GLY 71 13.05 +/- 3.50 11.022% * 4.6999% (0.42 0.34 0.02) = 2.175% kept QG2 ILE 101 - HA1 GLY 71 10.23 +/- 1.97 4.035% * 3.9010% (0.12 0.96 1.28) = 0.661% kept HG LEU 67 - HA1 GLY 71 11.56 +/- 1.63 3.203% * 0.1918% (0.29 0.02 0.02) = 0.026% HB2 LEU 9 - HA1 GLY 71 18.43 +/- 7.28 2.926% * 0.1774% (0.27 0.02 0.02) = 0.022% QG2 ILE 48 - HA1 GLY 71 12.37 +/- 2.19 2.511% * 0.0562% (0.08 0.02 0.02) = 0.006% HG2 PRO 59 - HA1 GLY 71 19.28 +/- 3.85 0.708% * 0.1774% (0.27 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.09 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 = 0.0807, support = 4.49, residual support = 30.0: HB2 LEU 67 - HB ILE 68 4.96 +/- 0.80 30.096% * 59.2971% (0.05 5.37 36.42) = 82.372% kept HD3 LYS+ 32 - HB ILE 68 9.67 +/- 2.26 9.580% * 23.4401% (0.31 0.34 0.02) = 10.364% kept HB ILE 100 - HB ILE 68 10.27 +/- 3.94 14.214% * 6.8949% (0.05 0.62 0.37) = 4.524% kept HB3 LYS+ 32 - HB ILE 68 9.41 +/- 1.63 8.686% * 4.5761% (0.27 0.08 0.02) = 1.835% kept HG12 ILE 101 - HB ILE 68 11.18 +/- 3.17 7.645% * 0.9832% (0.05 0.09 0.02) = 0.347% kept HB ILE 19 - HB ILE 68 6.51 +/- 1.97 20.095% * 0.2834% (0.06 0.02 9.28) = 0.263% kept HB3 LEU 17 - HB ILE 68 12.31 +/- 2.17 2.410% * 1.2842% (0.29 0.02 0.02) = 0.143% kept HG3 LYS+ 110 - HB ILE 68 18.38 +/- 3.91 0.720% * 1.0943% (0.24 0.02 0.02) = 0.036% HG3 LYS+ 60 - HB ILE 68 13.39 +/- 3.09 2.360% * 0.3188% (0.07 0.02 0.02) = 0.035% HG LEU 17 - HB ILE 68 11.93 +/- 2.58 2.883% * 0.2508% (0.06 0.02 0.02) = 0.033% HG2 LYS+ 110 - HB ILE 68 18.62 +/- 3.72 0.688% * 1.0398% (0.23 0.02 0.02) = 0.033% HG3 LYS+ 78 - HB ILE 68 19.68 +/- 3.75 0.623% * 0.5374% (0.12 0.02 0.02) = 0.015% 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): 3 chemical-shift based assignments, quality = 0.525, support = 5.03, residual support = 28.2: QD PHE 21 - HB ILE 29 3.54 +/- 1.33 75.493% * 78.4907% (0.50 5.38 30.52) = 92.177% kept HD22 ASN 15 - HB ILE 29 13.65 +/- 6.57 23.584% * 21.3159% (0.83 0.87 0.81) = 7.820% kept HD21 ASN 119 - HB ILE 29 19.32 +/- 4.61 0.922% * 0.1934% (0.33 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3337 (5.29, 2.74, 39.91 ppm): 1 chemical-shift based assignment, quality = 0.0461, support = 0.02, residual support = 0.02: HA PHE 21 - HB3 ASN 15 11.00 +/- 4.63 100.000% *100.0000% (0.05 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 15 structures by 5.56 A, eliminated. Peak unassigned. Peak 3338 (5.29, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3339 (7.43, 2.28, 37.56 ppm): 2 chemical-shift based assignments, quality = 0.147, support = 2.58, residual support = 5.63: HN GLU- 64 - HG3 GLU- 64 3.38 +/- 0.52 72.079% * 36.0576% (0.06 3.48 8.17) = 59.279% kept HN THR 61 - HG3 GLU- 64 5.39 +/- 1.79 27.921% * 63.9424% (0.28 1.27 1.92) = 40.721% 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): 38 chemical-shift based assignments, quality = 0.0574, support = 2.44, residual support = 14.3: O HB3 HIS+ 14 - HB2 HIS+ 14 1.75 +/- 0.00 62.993% * 34.5235% (0.05 10.0 2.17 6.91) = 74.255% kept O HA GLU- 75 - HB3 GLU- 75 2.72 +/- 0.19 17.353% * 41.9424% (0.07 10.0 3.24 36.94) = 24.851% kept HA VAL 73 - HB3 GLU- 75 5.99 +/- 1.19 2.296% * 8.5924% (0.10 1.0 2.60 1.92) = 0.674% kept HA ASN 89 - HB3 GLU- 75 10.52 +/- 1.95 0.403% * 11.2695% (0.22 1.0 1.63 0.12) = 0.155% kept HA2 GLY 114 - HB2 HIS+ 14 21.00 +/- 7.38 9.793% * 0.1196% (0.19 1.0 0.02 0.02) = 0.040% HA HIS+ 8 - HB2 HIS+ 14 13.38 +/- 3.95 0.490% * 0.1954% (0.31 1.0 0.02 0.02) = 0.003% HA GLU- 12 - HB2 HIS+ 14 7.13 +/- 0.62 1.017% * 0.0810% (0.13 1.0 0.02 0.02) = 0.003% HA HIS+ 4 - HB2 HIS+ 14 15.75 +/- 5.47 0.434% * 0.1431% (0.22 1.0 0.02 0.02) = 0.002% HA ALA 42 - HB3 GLU- 75 18.51 +/- 4.38 0.636% * 0.0794% (0.12 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HB3 GLU- 75 12.90 +/- 3.11 0.382% * 0.1309% (0.20 1.0 0.02 0.02) = 0.002% HA PRO 59 - HB3 GLU- 75 16.98 +/- 4.83 0.290% * 0.1353% (0.21 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HB2 HIS+ 14 12.11 +/- 1.33 0.224% * 0.1710% (0.27 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 GLU- 75 16.04 +/- 4.43 0.273% * 0.1309% (0.20 1.0 0.02 0.02) = 0.001% HA ALA 11 - HB2 HIS+ 14 9.12 +/- 1.52 0.591% * 0.0492% (0.08 1.0 0.02 0.02) = 0.001% HA SER 49 - HB3 GLU- 75 17.79 +/- 4.76 0.209% * 0.1353% (0.21 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HB2 HIS+ 14 20.99 +/- 6.02 0.153% * 0.1710% (0.27 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB2 HIS+ 14 15.56 +/- 3.74 0.129% * 0.1810% (0.28 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HB2 HIS+ 14 21.38 +/- 6.65 0.102% * 0.1865% (0.29 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HB3 GLU- 75 20.18 +/- 5.23 0.108% * 0.1495% (0.23 1.0 0.02 0.02) = 0.001% HA SER 49 - HB2 HIS+ 14 20.60 +/- 5.71 0.090% * 0.1768% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 110 - HB3 GLU- 75 16.72 +/- 4.29 0.203% * 0.0734% (0.11 1.0 0.02 0.02) = 0.001% HA PRO 59 - HB2 HIS+ 14 20.50 +/- 5.16 0.065% * 0.1768% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 75 19.19 +/- 5.08 0.177% * 0.0620% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB2 HIS+ 14 17.45 +/- 4.77 0.191% * 0.0548% (0.09 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB2 HIS+ 14 16.21 +/- 3.26 0.121% * 0.0865% (0.14 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB2 HIS+ 14 20.93 +/- 5.72 0.111% * 0.0884% (0.14 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 18.84 +/- 4.59 0.136% * 0.0676% (0.11 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 20.68 +/- 4.24 0.060% * 0.1427% (0.22 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 75 17.08 +/- 3.47 0.092% * 0.0915% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 75 18.61 +/- 4.93 0.111% * 0.0734% (0.11 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HB3 GLU- 75 21.03 +/- 5.21 0.072% * 0.1095% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB2 HIS+ 14 20.65 +/- 6.11 0.082% * 0.0960% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 HIS+ 14 20.64 +/- 5.22 0.075% * 0.0960% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB2 HIS+ 14 20.60 +/- 3.17 0.049% * 0.1037% (0.16 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HB3 GLU- 75 16.62 +/- 5.20 0.186% * 0.0264% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 19.98 +/- 5.19 0.102% * 0.0376% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 GLU- 75 16.40 +/- 3.78 0.149% * 0.0217% (0.03 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 HIS+ 14 19.97 +/- 2.81 0.052% * 0.0284% (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 3343 (4.37, 4.36, 72.92 ppm): 14 chemical-shift based assignments, quality = 0.272, support = 2.92, residual support = 16.4: HA LYS+ 60 - HB THR 61 4.59 +/- 0.32 53.112% * 93.6778% (0.27 2.93 16.52) = 99.517% kept HA ASN 57 - HB THR 61 10.36 +/- 2.64 11.863% * 0.6097% (0.26 0.02 0.02) = 0.145% kept HA TRP 51 - HB THR 61 11.35 +/- 3.04 13.609% * 0.4926% (0.21 0.02 0.02) = 0.134% kept HA VAL 73 - HB THR 61 17.70 +/- 3.77 2.850% * 0.6438% (0.28 0.02 0.02) = 0.037% HA2 GLY 26 - HB THR 61 14.93 +/- 4.05 3.231% * 0.5384% (0.23 0.02 0.02) = 0.035% HB3 HIS+ 4 - HB THR 61 19.04 +/- 7.68 2.562% * 0.5950% (0.25 0.02 0.02) = 0.030% HA THR 38 - HB THR 61 16.75 +/- 2.41 1.386% * 0.6431% (0.27 0.02 0.02) = 0.018% HA ASN 89 - HB THR 61 17.58 +/- 3.41 1.668% * 0.4980% (0.21 0.02 0.02) = 0.017% HA1 GLY 26 - HB THR 61 15.30 +/- 3.76 2.405% * 0.3137% (0.13 0.02 0.02) = 0.015% HA ALA 37 - HB THR 61 19.13 +/- 2.64 0.947% * 0.6220% (0.27 0.02 0.02) = 0.012% HA MET 1 - HB THR 61 21.83 +/- 8.41 1.455% * 0.3909% (0.17 0.02 0.02) = 0.011% HA LYS+ 117 - HB THR 61 21.78 +/- 4.72 1.182% * 0.4680% (0.20 0.02 0.02) = 0.011% HA SER 88 - HB THR 61 18.52 +/- 4.35 1.827% * 0.2650% (0.11 0.02 0.02) = 0.010% HA HIS+ 3 - HB THR 61 19.86 +/- 7.56 1.904% * 0.2419% (0.10 0.02 0.02) = 0.009% Distance limit 4.21 A violated in 0 structures by 0.29 A, kept. Peak 3344 (4.72, 4.36, 72.92 ppm): 6 chemical-shift based assignments, quality = 0.045, support = 3.71, residual support = 27.1: O HA THR 61 - HB THR 61 2.68 +/- 0.24 88.512% * 81.8823% (0.04 10.0 3.74 27.38) = 98.898% kept HA2 GLY 30 - HB THR 61 11.26 +/- 3.85 4.540% * 17.1949% (0.27 1.0 0.65 0.02) = 1.065% kept HA PRO 31 - HB THR 61 12.15 +/- 4.16 5.119% * 0.4759% (0.25 1.0 0.02 0.02) = 0.033% HA ASN 89 - HB THR 61 17.58 +/- 3.41 0.680% * 0.1729% (0.09 1.0 0.02 0.02) = 0.002% HA HIS+ 7 - HB THR 61 20.99 +/- 5.37 0.568% * 0.1810% (0.09 1.0 0.02 0.02) = 0.001% HA GLN 16 - HB THR 61 18.53 +/- 4.37 0.581% * 0.0929% (0.05 1.0 0.02 0.02) = 0.001% Distance limit 5.37 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 = 5.33, residual support = 29.1: HN VAL 62 - HB THR 61 3.67 +/- 0.39 90.974% * 98.8150% (0.19 5.34 29.10) = 99.964% kept HN SER 69 - HB THR 61 12.88 +/- 2.88 5.638% * 0.3053% (0.16 0.02 0.02) = 0.019% HN PHE 34 - HB THR 61 16.16 +/- 4.41 2.229% * 0.4677% (0.24 0.02 0.02) = 0.012% HN THR 95 - HB THR 61 18.44 +/- 2.95 1.159% * 0.4120% (0.21 0.02 0.02) = 0.005% Distance limit 5.47 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 = 0.658, support = 2.53, residual support = 14.7: HB3 LEU 67 - HG12 ILE 48 5.74 +/- 3.11 22.522% * 47.4516% (0.79 2.31 15.26) = 52.584% kept HB3 LEU 67 - HG13 ILE 48 5.79 +/- 3.02 21.572% * 40.9410% (0.53 2.99 15.26) = 43.456% kept HB3 LYS+ 60 - HG12 ILE 48 6.78 +/- 2.37 15.396% * 2.4651% (0.32 0.29 0.02) = 1.867% kept HB3 LYS+ 60 - HG13 ILE 48 6.56 +/- 2.41 17.896% * 1.6510% (0.22 0.30 0.02) = 1.454% kept HG3 LYS+ 55 - HG12 ILE 48 9.87 +/- 3.84 5.566% * 0.6982% (0.17 0.16 0.02) = 0.191% kept HG LEU 74 - HG12 ILE 48 12.42 +/- 3.08 0.984% * 3.4786% (0.28 0.49 0.10) = 0.168% kept HG3 LYS+ 55 - HG13 ILE 48 9.83 +/- 3.61 9.075% * 0.3066% (0.11 0.11 0.02) = 0.137% kept HG LEU 74 - HG13 ILE 48 12.48 +/- 2.93 0.948% * 2.3173% (0.18 0.49 0.10) = 0.108% kept QB ALA 70 - HG12 ILE 48 11.67 +/- 2.68 1.645% * 0.1366% (0.26 0.02 0.02) = 0.011% QB ALA 70 - HG13 ILE 48 11.63 +/- 2.52 2.221% * 0.0910% (0.18 0.02 0.02) = 0.010% HG LEU 90 - HG12 ILE 48 18.17 +/- 3.38 0.500% * 0.2020% (0.39 0.02 0.02) = 0.005% HG LEU 90 - HG13 ILE 48 17.93 +/- 3.69 0.650% * 0.1346% (0.26 0.02 0.02) = 0.004% HD3 LYS+ 113 - HG12 ILE 48 20.73 +/- 5.64 0.509% * 0.0758% (0.15 0.02 0.02) = 0.002% HD3 LYS+ 113 - HG13 ILE 48 20.77 +/- 5.79 0.517% * 0.0505% (0.10 0.02 0.02) = 0.001% Distance limit 5.48 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): 9 chemical-shift based assignments, quality = 0.444, support = 4.21, residual support = 46.5: O HB VAL 47 - HA VAL 47 2.78 +/- 0.24 76.100% * 99.4340% (0.44 10.0 4.21 46.50) = 99.974% kept HB2 ASP- 28 - HA VAL 47 10.61 +/- 4.21 15.170% * 0.0994% (0.44 1.0 0.02 0.02) = 0.020% HG3 GLN 102 - HA VAL 47 14.77 +/- 3.20 1.390% * 0.1175% (0.52 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HA VAL 47 10.13 +/- 2.32 3.802% * 0.0304% (0.14 1.0 0.02 0.02) = 0.002% HG3 GLN 16 - HA VAL 47 14.74 +/- 4.52 1.363% * 0.0345% (0.15 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HA VAL 47 18.02 +/- 4.33 0.488% * 0.0838% (0.37 1.0 0.02 0.02) = 0.001% HG2 PRO 104 - HA VAL 47 16.16 +/- 2.62 0.483% * 0.0604% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 47 23.23 +/- 4.95 0.221% * 0.1231% (0.55 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HA VAL 47 14.38 +/- 2.93 0.983% * 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 = 0.823, support = 3.39, residual support = 44.4: O QG2 VAL 62 - HA VAL 62 2.87 +/- 0.27 64.841% * 91.6680% (0.82 10.0 3.41 44.52) = 99.054% kept HG3 LYS+ 63 - HA VAL 62 6.22 +/- 0.64 7.271% * 7.4403% (0.68 1.0 1.96 29.72) = 0.902% kept HG12 ILE 29 - HA VAL 62 11.14 +/- 3.49 12.531% * 0.0939% (0.84 1.0 0.02 0.02) = 0.020% QG2 ILE 29 - HA VAL 62 8.91 +/- 3.04 9.101% * 0.0861% (0.77 1.0 0.02 0.02) = 0.013% HG LEU 74 - HA VAL 62 14.87 +/- 3.41 0.959% * 0.3317% (0.60 1.0 0.10 0.02) = 0.005% HG12 ILE 68 - HA VAL 62 10.95 +/- 1.47 1.367% * 0.0861% (0.77 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HA VAL 62 14.96 +/- 2.99 0.940% * 0.0958% (0.86 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HA VAL 62 15.50 +/- 3.36 1.591% * 0.0483% (0.43 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 62 16.10 +/- 3.08 0.617% * 0.0973% (0.88 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HA VAL 62 13.29 +/- 2.31 0.781% * 0.0522% (0.47 1.0 0.02 0.02) = 0.001% Distance limit 5.07 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 = 0.231, support = 1.4, residual support = 0.698: QG2 VAL 87 - QD1 LEU 90 5.97 +/- 2.13 11.924% * 33.0499% (0.26 1.67 0.67) = 55.949% kept QG2 VAL 105 - QD1 LEU 90 6.69 +/- 1.52 5.945% * 16.4645% (0.28 0.75 0.02) = 13.897% kept QG1 VAL 80 - QD1 LEU 90 10.08 +/- 3.07 4.884% * 16.2017% (0.27 0.77 0.46) = 11.233% kept HG LEU 74 - QD1 LEU 17 9.55 +/- 3.45 4.489% * 13.3003% (0.07 2.58 3.10) = 8.475% kept HG LEU 74 - QD1 LEU 90 9.42 +/- 2.39 3.033% * 10.0453% (0.16 0.81 0.02) = 4.326% kept QG2 VAL 73 - QD1 LEU 90 8.64 +/- 2.27 3.352% * 2.6750% (0.08 0.42 0.13) = 1.273% kept QG2 VAL 73 - QD1 LEU 17 8.78 +/- 3.32 5.433% * 1.6422% (0.03 0.63 0.14) = 1.267% kept QG2 VAL 105 - QD1 LEU 17 7.87 +/- 3.62 9.282% * 0.8375% (0.12 0.09 0.02) = 1.104% kept QG1 VAL 47 - QD1 LEU 17 10.66 +/- 3.05 4.675% * 1.3740% (0.12 0.15 0.02) = 0.912% kept QG2 VAL 47 - QD1 LEU 17 10.58 +/- 2.86 3.129% * 0.6048% (0.08 0.10 0.02) = 0.269% kept QD1 LEU 67 - QD1 LEU 90 11.66 +/- 2.97 4.131% * 0.4080% (0.26 0.02 0.02) = 0.239% kept HG13 ILE 68 - QD1 LEU 90 10.87 +/- 3.10 3.067% * 0.3800% (0.25 0.02 0.02) = 0.165% kept QG1 VAL 47 - QD1 LEU 90 12.15 +/- 2.73 1.901% * 0.4304% (0.28 0.02 0.02) = 0.116% kept QG2 VAL 87 - QD1 LEU 17 9.07 +/- 4.24 4.740% * 0.1634% (0.11 0.02 0.02) = 0.110% kept QG1 VAL 122 - QD1 LEU 17 12.80 +/- 4.35 4.466% * 0.1509% (0.10 0.02 0.02) = 0.096% HG13 ILE 68 - QD1 LEU 17 8.63 +/- 1.93 4.241% * 0.1574% (0.10 0.02 0.02) = 0.095% QG1 VAL 122 - QD1 LEU 90 12.64 +/- 3.19 1.557% * 0.3643% (0.24 0.02 0.02) = 0.081% QG2 VAL 47 - QD1 LEU 90 12.26 +/- 2.54 1.537% * 0.2943% (0.19 0.02 0.02) = 0.064% QG1 VAL 40 - QD1 LEU 90 12.84 +/- 3.53 1.689% * 0.2576% (0.17 0.02 0.02) = 0.062% QD1 LEU 67 - QD1 LEU 17 10.72 +/- 2.42 2.317% * 0.1690% (0.11 0.02 0.02) = 0.056% QG2 VAL 125 - QD1 LEU 90 15.76 +/- 4.40 1.192% * 0.2759% (0.18 0.02 0.02) = 0.047% QG1 VAL 40 - QD1 LEU 17 11.14 +/- 2.51 2.370% * 0.1067% (0.07 0.02 0.02) = 0.036% QG1 VAL 80 - QD1 LEU 17 11.95 +/- 3.18 1.219% * 0.1739% (0.11 0.02 0.02) = 0.030% QG2 VAL 122 - QD1 LEU 17 13.00 +/- 4.23 3.512% * 0.0581% (0.04 0.02 0.02) = 0.029% QG2 VAL 99 - QD1 LEU 90 12.19 +/- 2.40 1.332% * 0.1134% (0.07 0.02 0.02) = 0.021% QG2 VAL 122 - QD1 LEU 90 12.96 +/- 2.94 0.973% * 0.1404% (0.09 0.02 0.02) = 0.019% QG2 VAL 99 - QD1 LEU 17 10.67 +/- 3.14 2.908% * 0.0470% (0.03 0.02 0.25) = 0.019% QG2 VAL 125 - QD1 LEU 17 14.98 +/- 4.13 0.704% * 0.1143% (0.07 0.02 0.02) = 0.011% Distance limit 2.40 A violated in 8 structures by 1.41 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 = 0.0513, support = 5.89, residual support = 123.4: O HN ILE 48 - HA ILE 48 2.67 +/- 0.14 49.463% * 40.9503% (0.03 10.0 6.35 149.75) = 80.335% kept HN VAL 47 - HA ILE 48 5.04 +/- 0.40 8.023% * 48.8458% (0.14 1.0 4.89 19.36) = 15.542% kept HZ2 TRP 51 - HA ILE 48 8.67 +/- 3.06 13.248% * 7.1097% (0.12 1.0 0.86 2.32) = 3.735% kept QD PHE 34 - HB2 SER 69 7.49 +/- 3.54 10.239% * 0.4255% (0.31 1.0 0.02 0.02) = 0.173% kept QE PHE 34 - HB2 SER 69 7.65 +/- 2.77 6.325% * 0.3437% (0.25 1.0 0.02 0.02) = 0.086% HZ PHE 34 - HB2 SER 69 9.27 +/- 2.77 2.502% * 0.3437% (0.25 1.0 0.02 0.02) = 0.034% HN ARG+ 84 - HB2 SER 69 17.45 +/- 4.59 1.914% * 0.4061% (0.29 1.0 0.02 0.02) = 0.031% QE PHE 34 - HA ILE 48 10.36 +/- 2.27 2.946% * 0.1657% (0.12 1.0 0.02 0.02) = 0.019% HN VAL 47 - HB2 SER 69 12.41 +/- 2.58 0.862% * 0.4143% (0.30 1.0 0.02 0.02) = 0.014% HZ PHE 34 - HA ILE 48 11.28 +/- 2.57 2.020% * 0.1657% (0.12 1.0 0.02 0.02) = 0.013% QD PHE 34 - HA ILE 48 11.66 +/- 2.29 1.123% * 0.2051% (0.15 1.0 0.02 0.02) = 0.009% HZ2 TRP 51 - HB2 SER 69 16.99 +/- 2.58 0.235% * 0.3437% (0.25 1.0 0.02 0.02) = 0.003% HN ILE 48 - HB2 SER 69 11.96 +/- 2.27 0.909% * 0.0850% (0.06 1.0 0.02 0.02) = 0.003% HN ARG+ 84 - HA ILE 48 19.40 +/- 3.75 0.191% * 0.1957% (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 = 4.12, residual support = 44.5: O HN VAL 62 - HA VAL 62 2.72 +/- 0.07 92.754% * 99.7708% (0.87 10.0 4.12 44.52) = 99.994% kept HN PHE 34 - HA VAL 62 14.75 +/- 3.91 3.775% * 0.0808% (0.70 1.0 0.02 0.02) = 0.003% HN GLU- 56 - HA VAL 62 11.82 +/- 3.12 2.623% * 0.0720% (0.62 1.0 0.02 0.66) = 0.002% HN ILE 101 - HA VAL 62 15.50 +/- 3.03 0.847% * 0.0764% (0.66 1.0 0.02 0.02) = 0.001% 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 = 0.59, support = 3.2, residual support = 37.3: O T QD1 ILE 101 - HG12 ILE 101 2.14 +/- 0.02 34.713% * 79.3413% (0.77 10.0 10.00 3.45 37.32) = 68.535% kept O HG13 ILE 101 - HG12 ILE 101 1.75 +/- 0.00 63.329% * 19.9606% (0.19 10.0 1.00 2.65 37.32) = 31.455% kept T QD1 ILE 101 - HG3 ARG+ 84 9.85 +/- 2.14 0.575% * 0.4642% (0.45 1.0 10.00 0.02 0.02) = 0.007% T QD1 LEU 23 - HG12 ILE 101 9.60 +/- 2.23 0.688% * 0.1402% (0.14 1.0 10.00 0.02 0.02) = 0.002% T QD1 LEU 23 - HG3 ARG+ 84 14.66 +/- 3.43 0.276% * 0.0820% (0.08 1.0 10.00 0.02 0.02) = 0.001% HG13 ILE 101 - HG3 ARG+ 84 11.88 +/- 2.77 0.418% * 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 = 0.14, support = 0.02, residual support = 0.02: HN LYS+ 111 - HB2 SER 85 13.05 +/- 3.12 26.759% * 29.4918% (0.17 0.02 0.02) = 38.564% kept HN SER 27 - HB2 SER 85 16.83 +/- 4.63 17.895% * 29.4918% (0.17 0.02 0.02) = 25.790% kept HN ILE 19 - HB2 SER 85 11.99 +/- 4.73 31.272% * 13.2515% (0.08 0.02 0.02) = 20.251% kept HN MET 126 - HB2 SER 85 19.85 +/- 5.38 10.936% * 22.5886% (0.13 0.02 0.02) = 12.072% kept HN LEU 43 - HB2 SER 85 18.11 +/- 4.31 13.138% * 5.1764% (0.03 0.02 0.02) = 3.323% kept Distance limit 5.50 A violated in 16 structures by 3.84 A, eliminated. 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 = 0.683, support = 1.71, residual support = 10.3: QG2 ILE 29 - QD1 LEU 23 3.97 +/- 1.33 29.013% * 46.1196% (0.71 2.08 11.29) = 57.131% kept HG12 ILE 29 - QD1 LEU 23 4.30 +/- 1.91 26.411% * 30.4761% (0.72 1.36 11.29) = 34.367% kept QG2 VAL 99 - QD1 LEU 23 7.08 +/- 3.49 21.452% * 5.8755% (0.22 0.85 0.02) = 5.382% kept HG LEU 74 - QD1 LEU 23 8.70 +/- 1.78 4.031% * 7.8621% (0.49 0.51 0.02) = 1.353% kept QD1 LEU 17 - QD1 LEU 23 8.81 +/- 2.32 4.674% * 6.6119% (0.58 0.37 0.02) = 1.319% kept HG12 ILE 68 - QD1 LEU 23 8.37 +/- 1.76 3.903% * 1.6847% (0.71 0.08 0.02) = 0.281% kept QG2 VAL 62 - QD1 LEU 23 9.58 +/- 1.51 4.700% * 0.4478% (0.72 0.02 0.02) = 0.090% QG1 VAL 105 - QD1 LEU 23 10.85 +/- 2.48 3.351% * 0.3741% (0.60 0.02 0.02) = 0.054% HG3 LYS+ 63 - QD1 LEU 23 14.02 +/- 1.80 0.829% * 0.4236% (0.68 0.02 0.02) = 0.015% QG2 VAL 73 - QD1 LEU 23 11.00 +/- 1.64 1.636% * 0.1245% (0.20 0.02 0.02) = 0.009% Distance limit 5.03 A violated in 0 structures by 0.02 A, kept. Peak 3372 (1.64, 0.59, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.601, support = 2.52, residual support = 45.3: O HG LEU 23 - QD1 LEU 23 2.11 +/- 0.02 78.553% * 91.8947% (0.60 10.0 1.00 2.53 45.63) = 99.048% kept HB3 ARG+ 22 - QD1 LEU 23 5.44 +/- 1.22 10.441% * 6.4421% (0.52 1.0 1.00 1.61 5.79) = 0.923% kept T HG12 ILE 101 - QD1 LEU 23 9.60 +/- 2.23 1.478% * 0.8408% (0.55 1.0 10.00 0.02 0.02) = 0.017% HB ILE 100 - QD1 LEU 23 8.08 +/- 1.86 3.639% * 0.0841% (0.55 1.0 1.00 0.02 0.02) = 0.004% T HG3 ARG+ 84 - QD1 LEU 23 14.66 +/- 3.43 0.615% * 0.4523% (0.30 1.0 10.00 0.02 0.02) = 0.004% HB3 MET 97 - QD1 LEU 23 10.58 +/- 3.11 2.164% * 0.0712% (0.47 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 67 - QD1 LEU 23 10.32 +/- 1.75 0.908% * 0.0841% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 8 - QD1 LEU 23 13.66 +/- 4.00 0.602% * 0.0452% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 23 15.25 +/- 4.54 0.850% * 0.0170% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 23 15.61 +/- 4.16 0.543% * 0.0193% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 17.04 +/- 2.93 0.208% * 0.0493% (0.32 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 3373 (1.91, 0.59, 22.78 ppm): 14 chemical-shift based assignments, quality = 0.522, support = 2.98, residual support = 36.0: O T HB2 LEU 23 - QD1 LEU 23 2.52 +/- 0.41 43.905% * 57.6954% (0.58 10.0 10.00 2.94 45.63) = 72.179% kept T HB ILE 29 - QD1 LEU 23 4.29 +/- 1.78 25.321% * 37.9085% (0.38 1.0 10.00 3.11 11.29) = 27.351% kept HB3 GLN 102 - QD1 LEU 23 8.84 +/- 3.18 4.571% * 2.0836% (0.71 1.0 1.00 0.58 0.02) = 0.271% kept HB3 GLN 16 - QD1 LEU 23 9.59 +/- 3.91 3.083% * 1.8630% (0.25 1.0 1.00 1.52 3.41) = 0.164% kept HB3 GLU- 56 - QD1 LEU 23 8.88 +/- 3.43 14.162% * 0.0602% (0.60 1.0 1.00 0.02 0.02) = 0.024% HB3 GLU- 54 - QD1 LEU 23 8.97 +/- 2.72 2.069% * 0.0706% (0.71 1.0 1.00 0.02 0.02) = 0.004% HB3 MET 118 - QD1 LEU 23 13.55 +/- 4.75 0.953% * 0.0646% (0.65 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 116 - QD1 LEU 23 11.52 +/- 4.41 1.929% * 0.0200% (0.20 1.0 1.00 0.02 1.28) = 0.001% HG2 GLU- 18 - QD1 LEU 23 10.71 +/- 1.90 1.036% * 0.0323% (0.32 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QD1 LEU 23 14.87 +/- 2.07 0.384% * 0.0706% (0.71 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD1 LEU 23 14.13 +/- 4.87 1.556% * 0.0160% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 CYS 123 - QD1 LEU 23 18.04 +/- 3.77 0.274% * 0.0495% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 LEU 23 16.84 +/- 2.12 0.190% * 0.0495% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - QD1 LEU 23 13.08 +/- 3.99 0.565% * 0.0160% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3374 (2.18, 0.59, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.606, support = 1.73, residual support = 3.08: T HG2 GLN 16 - QD1 LEU 23 8.76 +/- 3.89 14.450% * 52.0144% (0.71 10.00 1.82 3.41) = 53.845% kept T HG3 GLN 16 - QD1 LEU 23 8.88 +/- 4.21 12.932% * 37.7394% (0.47 10.00 2.02 3.41) = 34.964% kept T HG2 GLN 102 - QD1 LEU 23 8.01 +/- 3.69 16.736% * 7.1265% (0.62 10.00 0.28 0.02) = 8.545% kept HA1 GLY 58 - QD1 LEU 23 6.50 +/- 2.64 16.819% * 1.0590% (0.22 1.00 1.21 3.34) = 1.276% kept T HG2 MET 126 - QD1 LEU 23 19.26 +/- 8.00 10.648% * 1.6598% (0.52 10.00 0.08 0.02) = 1.266% kept HB2 ASP- 82 - QD1 LEU 23 15.03 +/- 3.39 3.117% * 0.2488% (0.65 1.00 0.10 0.02) = 0.056% HG3 GLU- 54 - QD1 LEU 23 8.79 +/- 3.07 11.075% * 0.0219% (0.27 1.00 0.02 0.02) = 0.017% HB3 PRO 104 - QD1 LEU 23 10.92 +/- 2.87 2.922% * 0.0578% (0.71 1.00 0.02 0.02) = 0.012% HG2 PRO 104 - QD1 LEU 23 10.11 +/- 2.67 5.247% * 0.0240% (0.30 1.00 0.02 0.02) = 0.009% HB2 LYS+ 113 - QD1 LEU 23 14.44 +/- 5.21 2.527% * 0.0307% (0.38 1.00 0.02 0.02) = 0.006% HB3 GLU- 75 - QD1 LEU 23 11.68 +/- 2.47 3.528% * 0.0176% (0.22 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 1 structures by 0.09 A, kept. Peak 3375 (2.76, 0.59, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.571, support = 1.6, residual support = 4.94: HB3 ASN 15 - QD1 LEU 23 8.95 +/- 5.77 18.893% * 47.1895% (0.60 1.80 6.03) = 54.451% kept HA1 GLY 58 - QD1 LEU 23 6.50 +/- 2.64 15.393% * 35.2641% (0.67 1.21 3.34) = 33.153% kept HB3 ASP- 115 - QD1 LEU 23 12.20 +/- 6.44 12.613% * 14.0804% (0.16 2.01 5.06) = 10.847% kept HB3 ASN 57 - QD1 LEU 23 8.59 +/- 2.78 6.516% * 2.0620% (0.18 0.26 0.02) = 0.821% kept HB3 PHE 21 - QD1 LEU 23 5.12 +/- 1.82 22.334% * 0.2359% (0.27 0.02 0.02) = 0.322% kept HE3 LYS+ 20 - QD1 LEU 23 7.07 +/- 2.02 12.431% * 0.3812% (0.44 0.02 0.02) = 0.289% kept HB2 HIS+ 5 - QD1 LEU 23 15.06 +/- 6.20 1.846% * 0.5452% (0.62 0.02 0.02) = 0.061% HB3 ASN 89 - QD1 LEU 23 9.77 +/- 3.29 8.891% * 0.0851% (0.10 0.02 0.27) = 0.046% HB2 ASN 119 - QD1 LEU 23 14.78 +/- 4.51 1.083% * 0.1567% (0.18 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3376 (4.79, 0.59, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.483, support = 2.89, residual support = 4.91: HA ASN 15 - QD1 LEU 23 9.01 +/- 6.06 32.722% * 43.7613% (0.49 3.58 6.03) = 63.378% kept HA ASP- 115 - QD1 LEU 23 12.69 +/- 6.55 19.390% * 21.2719% (0.41 2.11 5.06) = 18.255% kept HA PRO 116 - QD1 LEU 23 11.99 +/- 5.19 12.428% * 21.7872% (0.52 1.69 1.28) = 11.984% kept HA LYS+ 113 - QD1 LEU 23 13.75 +/- 5.35 10.281% * 9.3990% (0.66 0.57 0.02) = 4.277% kept HA ASN 89 - QD1 LEU 23 10.07 +/- 2.81 14.073% * 2.8585% (0.18 0.65 0.27) = 1.780% kept HA MET 97 - QD1 LEU 23 11.19 +/- 3.40 9.288% * 0.7625% (0.11 0.28 0.02) = 0.313% kept HA GLU- 107 - QD1 LEU 23 16.37 +/- 2.79 1.819% * 0.1596% (0.32 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 3377 (6.72, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.27, support = 3.86, residual support = 32.4: HZ3 TRP 51 - QD1 LEU 23 3.10 +/- 0.99 94.193% * 98.9559% (0.27 3.86 32.45) = 99.935% kept QE TYR 83 - QD1 LEU 23 10.49 +/- 1.79 5.807% * 1.0441% (0.55 0.02 0.02) = 0.065% 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 = 0.666, support = 4.75, residual support = 32.4: HH2 TRP 51 - QD1 LEU 23 2.33 +/- 0.70 77.523% * 84.3119% (0.68 4.92 32.45) = 94.881% kept HN TRP 51 - QD1 LEU 23 5.64 +/- 1.76 22.477% * 15.6881% (0.38 1.64 32.45) = 5.119% 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 = 0.494, support = 1.07, residual support = 2.87: HA1 GLY 58 - QD1 LEU 23 6.50 +/- 2.64 54.258% * 74.6415% (0.46 1.21 3.34) = 85.874% kept HG3 MET 97 - QD1 LEU 23 10.45 +/- 3.69 26.863% * 23.4807% (0.71 0.24 0.02) = 13.375% kept HE3 LYS+ 60 - QD1 LEU 23 10.94 +/- 3.28 18.879% * 1.8778% (0.70 0.02 0.02) = 0.752% kept Distance limit 5.50 A violated in 1 structures by 0.54 A, kept. Peak 3380 (7.35, 0.59, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 3.05, residual support = 30.1: HZ2 TRP 51 - QD1 LEU 23 3.32 +/- 0.80 58.656% * 81.4401% (0.38 3.24 32.45) = 92.877% kept HE22 GLN 102 - QD1 LEU 23 8.83 +/- 3.92 21.127% * 16.9048% (0.44 0.58 0.02) = 6.944% kept HE ARG+ 53 - QD1 LEU 23 9.61 +/- 2.12 7.301% * 0.5026% (0.38 0.02 0.02) = 0.071% HZ PHE 34 - QD1 LEU 23 9.29 +/- 2.21 5.226% * 0.5026% (0.38 0.02 0.02) = 0.051% QE PHE 34 - QD1 LEU 23 8.88 +/- 1.82 4.930% * 0.5026% (0.38 0.02 0.02) = 0.048% QD PHE 34 - QD1 LEU 23 10.36 +/- 1.76 2.759% * 0.1474% (0.11 0.02 0.02) = 0.008% 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 = 32.4: HE3 TRP 51 - QD1 LEU 23 4.46 +/- 0.97 96.571% * 99.4657% (0.55 1.83 32.45) = 99.981% kept HN ASP- 82 - QD1 LEU 23 15.63 +/- 3.13 3.429% * 0.5343% (0.27 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 3382 (9.31, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 3.66, residual support = 26.4: HN ILE 29 - QD1 LEU 23 4.13 +/- 1.84 43.877% * 62.0256% (0.65 3.46 11.29) = 56.081% kept HN LEU 23 - QD1 LEU 23 3.34 +/- 0.89 56.123% * 37.9744% (0.35 3.91 45.63) = 43.919% 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 = 0.12, support = 2.09, residual support = 7.36: T HG LEU 17 - QD2 LEU 90 8.44 +/- 5.90 12.016% * 77.6564% (0.11 10.00 2.30 8.03) = 82.511% kept HB3 LEU 17 - QD2 LEU 90 8.82 +/- 5.69 11.280% * 8.6004% (0.16 1.00 1.50 8.03) = 8.578% kept HD3 LYS+ 32 - QD2 LEU 90 11.01 +/- 5.24 8.511% * 6.4631% (0.20 1.00 0.94 0.67) = 4.864% kept HB ILE 19 - QD2 LEU 90 9.32 +/- 4.37 9.956% * 2.3818% (0.12 1.00 0.56 0.02) = 2.097% kept HG3 LYS+ 110 - QD2 LEU 90 11.53 +/- 4.39 8.827% * 0.9726% (0.12 1.00 0.23 0.02) = 0.759% kept HB3 LYS+ 32 - QD2 LEU 90 10.98 +/- 4.42 2.589% * 2.5270% (0.27 1.00 0.27 0.67) = 0.578% kept HG2 LYS+ 110 - QD2 LEU 90 11.48 +/- 3.75 5.925% * 0.9819% (0.11 1.00 0.25 0.02) = 0.514% kept HB3 LEU 17 - QG1 VAL 122 16.11 +/- 5.81 7.506% * 0.0279% (0.04 1.00 0.02 0.02) = 0.019% HG3 LYS+ 60 - QD2 LEU 90 17.15 +/- 4.28 1.911% * 0.0919% (0.13 1.00 0.02 0.02) = 0.016% HD3 LYS+ 60 - QD2 LEU 90 16.62 +/- 3.95 1.912% * 0.0644% (0.09 1.00 0.02 0.02) = 0.011% HB ILE 19 - QG1 VAL 122 15.07 +/- 4.74 4.473% * 0.0206% (0.03 1.00 0.02 0.02) = 0.008% HG3 LYS+ 110 - QG1 VAL 122 16.24 +/- 5.12 4.116% * 0.0206% (0.03 1.00 0.02 0.02) = 0.008% HG3 LYS+ 78 - QD2 LEU 90 15.78 +/- 3.55 2.750% * 0.0291% (0.04 1.00 0.02 0.02) = 0.007% HB3 LYS+ 32 - QG1 VAL 122 17.83 +/- 4.90 1.639% * 0.0459% (0.07 1.00 0.02 0.02) = 0.007% HG LEU 17 - QG1 VAL 122 15.78 +/- 5.31 3.970% * 0.0189% (0.03 1.00 0.02 0.02) = 0.007% HD3 LYS+ 32 - QG1 VAL 122 18.02 +/- 5.47 1.917% * 0.0334% (0.05 1.00 0.02 0.02) = 0.006% HG2 LYS+ 110 - QG1 VAL 122 16.39 +/- 5.19 3.336% * 0.0189% (0.03 1.00 0.02 0.02) = 0.006% HG3 LYS+ 78 - QG1 VAL 122 14.37 +/- 5.83 5.786% * 0.0071% (0.01 1.00 0.02 0.02) = 0.004% HG3 LYS+ 60 - QG1 VAL 122 20.75 +/- 4.86 0.870% * 0.0224% (0.03 1.00 0.02 0.02) = 0.002% HD3 LYS+ 60 - QG1 VAL 122 20.83 +/- 4.66 0.711% * 0.0157% (0.02 1.00 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 5 structures by 1.51 A, kept. Peak 3389 (0.85, 0.85, 23.55 ppm): 28 chemical-shift based assignments, quality = 0.125, support = 2.03, residual support = 13.0: O QD1 LEU 90 - QD2 LEU 90 2.05 +/- 0.08 28.504% * 58.0471% (0.14 10.0 1.00 2.04 12.93) = 83.375% kept T QD2 LEU 17 - QD2 LEU 90 7.40 +/- 4.97 9.514% * 17.0234% (0.04 1.0 10.00 3.01 8.03) = 8.162% kept O QG2 VAL 122 - QG1 VAL 122 2.05 +/- 0.05 28.134% * 3.4593% (0.01 10.0 1.00 1.16 31.55) = 4.904% kept T QG1 VAL 94 - QD2 LEU 90 6.75 +/- 2.21 4.656% * 12.7699% (0.08 1.0 10.00 0.75 0.02) = 2.996% kept HG2 LYS+ 113 - QD2 LEU 90 11.77 +/- 4.90 3.673% * 1.4377% (0.10 1.0 1.00 0.69 0.31) = 0.266% kept HG3 LYS+ 113 - QD2 LEU 90 11.75 +/- 4.60 3.046% * 0.8664% (0.06 1.0 1.00 0.71 0.31) = 0.133% kept T QG2 VAL 13 - QD2 LEU 90 10.78 +/- 3.65 0.511% * 1.0815% (0.26 1.0 10.00 0.02 0.02) = 0.028% T HG3 LYS+ 117 - QG1 VAL 122 12.28 +/- 3.14 1.928% * 0.2632% (0.06 1.0 10.00 0.02 0.02) = 0.026% T HG2 LYS+ 117 - QG1 VAL 122 12.36 +/- 3.17 1.177% * 0.2679% (0.07 1.0 10.00 0.02 0.02) = 0.016% T QG1 VAL 13 - QD2 LEU 90 11.22 +/- 3.76 0.463% * 0.6246% (0.15 1.0 10.00 0.02 0.02) = 0.015% T HG3 LYS+ 117 - QD2 LEU 90 12.64 +/- 3.16 0.240% * 1.0815% (0.26 1.0 10.00 0.02 0.02) = 0.013% T HG LEU 74 - QD2 LEU 90 9.76 +/- 2.08 0.511% * 0.4555% (0.11 1.0 10.00 0.02 0.02) = 0.012% T HG2 LYS+ 117 - QD2 LEU 90 13.18 +/- 3.32 0.210% * 1.1009% (0.27 1.0 10.00 0.02 0.02) = 0.012% T QD1 ILE 29 - QD2 LEU 90 11.21 +/- 2.68 0.283% * 0.7579% (0.18 1.0 10.00 0.02 0.02) = 0.011% T HG LEU 74 - QG1 VAL 122 12.42 +/- 4.68 1.473% * 0.1109% (0.03 1.0 10.00 0.02 4.34) = 0.008% HB ILE 101 - QG1 VAL 122 13.23 +/- 5.16 5.022% * 0.0241% (0.06 1.0 1.00 0.02 0.02) = 0.006% T QG2 ILE 100 - QG1 VAL 122 12.25 +/- 4.83 0.701% * 0.1307% (0.03 1.0 10.00 0.02 0.02) = 0.005% HB ILE 101 - QD2 LEU 90 10.84 +/- 2.45 0.880% * 0.0989% (0.24 1.0 1.00 0.02 0.02) = 0.004% QG1 VAL 13 - QG1 VAL 122 15.42 +/- 5.37 3.544% * 0.0152% (0.04 1.0 1.00 0.02 0.02) = 0.003% T QD1 LEU 90 - QG1 VAL 122 12.64 +/- 3.19 0.279% * 0.1413% (0.03 1.0 10.00 0.02 0.02) = 0.002% QG2 VAL 13 - QG1 VAL 122 15.29 +/- 5.75 1.029% * 0.0263% (0.06 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - QD2 LEU 90 10.95 +/- 2.45 0.352% * 0.0537% (0.13 1.0 1.00 0.02 0.02) = 0.001% T HG2 LYS+ 113 - QG1 VAL 122 16.39 +/- 4.68 0.171% * 0.1008% (0.02 1.0 10.00 0.02 0.02) = 0.001% QG1 VAL 94 - QG1 VAL 122 10.32 +/- 3.77 1.275% * 0.0083% (0.02 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 17 - QG1 VAL 122 13.23 +/- 4.67 1.904% * 0.0041% (0.01 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 122 - QD2 LEU 90 12.87 +/- 2.92 0.275% * 0.0246% (0.06 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - QG1 VAL 122 15.45 +/- 2.92 0.095% * 0.0184% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG1 VAL 122 16.37 +/- 4.78 0.150% * 0.0060% (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): 18 chemical-shift based assignments, quality = 0.23, support = 4.21, residual support = 32.7: HA ASN 89 - QD2 LEU 90 4.91 +/- 0.73 27.053% * 83.1864% (0.23 4.47 34.84) = 93.818% kept HD3 PRO 116 - QD2 LEU 90 9.52 +/- 3.19 10.282% * 8.2230% (0.23 0.44 0.02) = 3.525% kept HD3 PRO 112 - QD2 LEU 90 10.76 +/- 3.92 9.849% * 4.5299% (0.22 0.25 0.02) = 1.860% kept HA2 GLY 92 - QD2 LEU 90 7.64 +/- 0.72 7.492% * 1.8087% (0.18 0.12 2.26) = 0.565% kept HA GLU- 45 - QD2 LEU 90 15.96 +/- 3.28 2.301% * 0.4252% (0.26 0.02 0.02) = 0.041% HA VAL 13 - QD2 LEU 90 13.77 +/- 4.68 3.195% * 0.2282% (0.14 0.02 0.02) = 0.030% HD3 PRO 112 - QG1 VAL 122 15.81 +/- 4.86 6.663% * 0.0882% (0.05 0.02 0.02) = 0.024% HB3 SER 41 - QD2 LEU 90 17.44 +/- 3.76 1.273% * 0.4186% (0.26 0.02 0.02) = 0.022% HA ILE 48 - QD2 LEU 90 14.66 +/- 2.71 1.695% * 0.2861% (0.18 0.02 0.02) = 0.020% HD3 PRO 116 - QG1 VAL 122 13.49 +/- 3.33 4.925% * 0.0916% (0.06 0.02 0.02) = 0.019% HA LYS+ 44 - QG1 VAL 122 17.14 +/- 6.37 7.858% * 0.0431% (0.03 0.02 0.02) = 0.014% HA2 GLY 92 - QG1 VAL 122 13.80 +/- 5.55 4.512% * 0.0725% (0.04 0.02 0.02) = 0.014% HA VAL 13 - QG1 VAL 122 19.29 +/- 6.26 5.511% * 0.0556% (0.03 0.02 0.02) = 0.013% HA LYS+ 44 - QD2 LEU 90 15.10 +/- 2.63 1.681% * 0.1771% (0.11 0.02 0.02) = 0.012% HA ASN 89 - QG1 VAL 122 13.54 +/- 3.33 2.160% * 0.0907% (0.06 0.02 0.02) = 0.008% HB3 SER 41 - QG1 VAL 122 19.80 +/- 7.71 1.850% * 0.1019% (0.06 0.02 0.02) = 0.008% HA GLU- 45 - QG1 VAL 122 18.75 +/- 6.22 0.938% * 0.1035% (0.06 0.02 0.02) = 0.004% HA ILE 48 - QG1 VAL 122 18.14 +/- 4.58 0.763% * 0.0696% (0.04 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 = 2.97, residual support = 45.6: O QD1 LEU 23 - QD2 LEU 23 2.06 +/- 0.06 95.152% * 99.9798% (0.92 10.0 2.97 45.63) = 99.999% kept QD1 ILE 101 - QD2 LEU 23 8.77 +/- 2.41 4.848% * 0.0202% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 3392 (2.17, 0.29, 23.82 ppm): 11 chemical-shift based assignments, quality = 0.743, support = 1.47, residual support = 2.87: HG3 GLN 16 - QD2 LEU 23 9.16 +/- 3.96 10.152% * 44.2872% (0.93 1.88 3.41) = 36.057% kept HG2 GLN 16 - QD2 LEU 23 9.01 +/- 3.69 13.628% * 29.2590% (0.74 1.55 3.41) = 31.979% kept HA1 GLY 58 - QD2 LEU 23 6.99 +/- 3.52 22.872% * 8.8348% (0.26 1.33 3.34) = 16.206% kept HG2 GLN 102 - QD2 LEU 23 8.83 +/- 3.91 12.471% * 13.0512% (0.88 0.58 0.02) = 13.054% kept HB2 ASP- 82 - QD2 LEU 23 15.87 +/- 4.29 6.782% * 2.0756% (0.86 0.10 0.02) = 1.129% kept HG3 GLN 102 - QD2 LEU 23 9.16 +/- 4.02 13.390% * 0.9013% (0.13 0.28 0.02) = 0.968% kept HG2 MET 126 - QD2 LEU 23 20.28 +/- 7.70 7.712% * 0.4620% (0.23 0.08 0.02) = 0.286% kept HG2 PRO 104 - QD2 LEU 23 10.64 +/- 3.18 4.050% * 0.4241% (0.83 0.02 0.02) = 0.138% kept HB3 PRO 104 - QD2 LEU 23 11.38 +/- 3.34 3.477% * 0.3614% (0.71 0.02 0.02) = 0.101% kept HB3 GLU- 75 - QD2 LEU 23 12.67 +/- 3.18 4.509% * 0.1974% (0.39 0.02 0.02) = 0.071% HB3 LYS+ 78 - QD2 LEU 23 17.18 +/- 3.43 0.957% * 0.1460% (0.29 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3393 (2.76, 0.29, 23.82 ppm): 9 chemical-shift based assignments, quality = 0.541, support = 1.67, residual support = 4.85: T HB3 ASP- 115 - QD2 LEU 23 12.44 +/- 7.01 13.316% * 49.9531% (0.16 10.00 1.85 5.06) = 42.503% kept HB3 ASN 15 - QD2 LEU 23 9.16 +/- 5.48 20.905% * 24.3787% (0.83 1.00 1.77 6.03) = 32.563% kept HA1 GLY 58 - QD2 LEU 23 6.99 +/- 3.52 18.093% * 18.9905% (0.86 1.00 1.33 3.34) = 21.954% kept HB3 ASN 89 - QD2 LEU 23 10.16 +/- 3.44 8.532% * 2.0968% (0.16 1.00 0.78 0.27) = 1.143% kept HB2 HIS+ 5 - QD2 LEU 23 14.72 +/- 6.64 5.108% * 3.0251% (0.74 1.00 0.25 0.02) = 0.987% kept HB3 ASN 57 - QD2 LEU 23 9.02 +/- 3.29 8.598% * 1.2037% (0.29 1.00 0.25 0.02) = 0.661% kept HB3 PHE 21 - QD2 LEU 23 5.58 +/- 1.56 16.716% * 0.0950% (0.29 1.00 0.02 0.02) = 0.101% kept HE3 LYS+ 20 - QD2 LEU 23 7.73 +/- 2.15 7.928% * 0.1620% (0.49 1.00 0.02 0.02) = 0.082% HB2 ASN 119 - QD2 LEU 23 15.23 +/- 4.03 0.804% * 0.0950% (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 3394 (2.91, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.632, support = 1.13, residual support = 2.58: HA1 GLY 58 - QD2 LEU 23 6.99 +/- 3.52 44.701% * 61.9459% (0.63 1.33 3.34) = 77.346% kept HB2 HIS+ 98 - QD2 LEU 23 10.18 +/- 3.92 22.731% * 24.2573% (0.74 0.44 0.02) = 15.402% kept HG3 MET 97 - QD2 LEU 23 11.48 +/- 3.76 19.088% * 13.1304% (0.38 0.47 0.02) = 7.001% kept HE3 LYS+ 60 - QD2 LEU 23 11.10 +/- 3.87 13.479% * 0.6664% (0.45 0.02 0.02) = 0.251% kept Distance limit 5.50 A violated in 4 structures by 0.97 A, kept. Peak 3395 (3.26, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 3.05, residual support = 45.0: HA LEU 23 - QD2 LEU 23 3.03 +/- 0.88 75.880% * 90.3371% (0.32 3.08 45.63) = 98.642% kept HA ASN 89 - QD2 LEU 23 10.50 +/- 2.97 10.086% * 8.7561% (0.18 0.53 0.27) = 1.271% kept HD3 ARG+ 53 - QD2 LEU 23 8.68 +/- 2.60 12.716% * 0.4287% (0.23 0.02 0.02) = 0.078% HE3 LYS+ 63 - QD2 LEU 23 15.65 +/- 3.00 1.318% * 0.4781% (0.26 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3396 (3.72, 0.29, 23.82 ppm): 5 chemical-shift based assignments, quality = 0.686, support = 0.44, residual support = 0.247: HB2 HIS+ 4 - QD2 LEU 23 12.58 +/- 7.19 27.024% * 41.6026% (0.67 0.41 0.25) = 55.120% kept HA ASN 89 - QD2 LEU 23 10.50 +/- 2.97 15.063% * 54.3535% (0.69 0.53 0.27) = 40.141% kept HA ILE 48 - QD2 LEU 23 7.47 +/- 1.72 29.336% * 2.7204% (0.91 0.02 0.02) = 3.913% kept HA LEU 43 - QD2 LEU 23 10.49 +/- 1.72 10.704% * 0.9475% (0.32 0.02 0.02) = 0.497% kept HD3 PRO 104 - QD2 LEU 23 9.76 +/- 2.70 17.873% * 0.3759% (0.13 0.02 0.02) = 0.329% kept Distance limit 5.50 A violated in 2 structures by 0.56 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3397 (3.85, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.573, support = 0.682, residual support = 0.464: HB3 SER 88 - QD2 LEU 23 10.86 +/- 3.78 11.597% * 37.5341% (0.60 0.75 0.21) = 40.277% kept HA ASN 89 - QD2 LEU 23 10.50 +/- 2.97 9.033% * 36.4539% (0.83 0.53 0.27) = 30.467% kept HD3 PRO 116 - QD2 LEU 23 12.44 +/- 5.80 15.790% * 15.9836% (0.21 0.93 1.28) = 23.353% kept HA ILE 48 - QD2 LEU 23 7.47 +/- 1.72 22.506% * 0.7890% (0.47 0.02 0.02) = 1.643% kept HA VAL 87 - QD2 LEU 23 12.96 +/- 3.76 3.254% * 5.0730% (0.49 0.12 0.02) = 1.527% kept HA VAL 13 - QD2 LEU 23 11.60 +/- 4.86 16.555% * 0.8140% (0.49 0.02 0.02) = 1.247% kept HD3 PRO 86 - QD2 LEU 23 11.94 +/- 3.26 3.998% * 1.5166% (0.91 0.02 0.02) = 0.561% kept HA LYS+ 44 - QD2 LEU 23 11.04 +/- 1.94 5.843% * 0.8692% (0.52 0.02 0.02) = 0.470% kept HB2 SER 85 - QD2 LEU 23 12.60 +/- 3.56 8.778% * 0.3858% (0.23 0.02 0.02) = 0.313% kept HA2 GLY 92 - QD2 LEU 23 14.92 +/- 2.91 2.645% * 0.5807% (0.35 0.02 0.02) = 0.142% kept Distance limit 5.50 A violated in 2 structures by 0.38 A, kept. Peak 3398 (4.35, 0.29, 23.82 ppm): 13 chemical-shift based assignments, quality = 0.747, support = 0.449, residual support = 0.21: HA1 GLY 26 - QD2 LEU 23 4.96 +/- 1.51 22.270% * 28.5063% (0.81 0.51 0.26) = 56.104% kept HA HIS+ 3 - QD2 LEU 23 12.89 +/- 6.72 11.663% * 15.0293% (0.88 0.25 0.02) = 15.491% kept HB3 HIS+ 4 - QD2 LEU 23 12.98 +/- 6.86 9.378% * 14.3462% (0.38 0.54 0.25) = 11.890% kept HA ASN 89 - QD2 LEU 23 10.50 +/- 2.97 4.156% * 27.4769% (0.75 0.53 0.27) = 10.092% kept HA LYS+ 117 - QD2 LEU 23 13.68 +/- 5.11 5.012% * 8.6373% (0.60 0.21 0.02) = 3.826% kept HA2 GLY 26 - QD2 LEU 23 4.81 +/- 1.28 22.036% * 0.6811% (0.49 0.02 0.26) = 1.326% kept HA MET 1 - QD2 LEU 23 15.31 +/- 6.39 3.532% * 0.9893% (0.71 0.02 0.02) = 0.309% kept HB THR 61 - QD2 LEU 23 11.42 +/- 2.65 2.758% * 1.1950% (0.86 0.02 0.02) = 0.291% kept HA VAL 73 - QD2 LEU 23 12.58 +/- 2.17 1.997% * 1.2666% (0.91 0.02 0.02) = 0.223% kept HA PRO 112 - QD2 LEU 23 14.60 +/- 5.20 9.413% * 0.1997% (0.14 0.02 0.02) = 0.166% kept HA VAL 94 - QD2 LEU 23 13.53 +/- 2.31 1.379% * 1.1229% (0.81 0.02 0.02) = 0.137% kept HA LYS+ 60 - QD2 LEU 23 10.63 +/- 2.83 4.510% * 0.2267% (0.16 0.02 0.02) = 0.090% HA THR 38 - QD2 LEU 23 15.60 +/- 2.74 1.896% * 0.3228% (0.23 0.02 0.02) = 0.054% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3399 (7.33, 0.29, 23.82 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 2.93, residual support = 32.2: HZ2 TRP 51 - QD2 LEU 23 3.64 +/- 0.87 57.347% * 95.7377% (0.93 2.95 32.45) = 99.216% kept HN VAL 47 - QD2 LEU 23 9.43 +/- 2.00 12.897% * 2.1012% (0.60 0.10 0.02) = 0.490% kept HZ PHE 34 - QD2 LEU 23 9.52 +/- 2.24 8.496% * 0.6485% (0.93 0.02 0.02) = 0.100% QE PHE 34 - QD2 LEU 23 9.09 +/- 1.83 8.124% * 0.6485% (0.93 0.02 0.02) = 0.095% HN ARG+ 84 - QD2 LEU 23 14.49 +/- 4.04 8.690% * 0.3933% (0.56 0.02 0.02) = 0.062% QD PHE 34 - QD2 LEU 23 10.54 +/- 1.74 4.446% * 0.4709% (0.67 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3400 (7.20, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.906, support = 3.86, residual support = 32.4: HH2 TRP 51 - QD2 LEU 23 2.61 +/- 0.76 75.877% * 89.6615% (0.92 3.97 32.45) = 96.464% kept HN TRP 51 - QD2 LEU 23 6.11 +/- 1.83 24.123% * 10.3385% (0.60 0.70 32.45) = 3.536% 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 = 2.92, residual support = 32.4: HZ3 TRP 51 - QD2 LEU 23 3.32 +/- 0.83 94.492% * 99.3204% (0.88 2.92 32.45) = 99.960% kept QE TYR 83 - QD2 LEU 23 11.38 +/- 2.43 5.508% * 0.6796% (0.88 0.02 0.02) = 0.040% 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): 15 chemical-shift based assignments, quality = 0.104, support = 0.13, residual support = 0.02: HG3 GLU- 75 - HB3 SER 69 14.61 +/- 3.83 10.086% * 28.7315% (0.12 0.12 0.02) = 39.597% kept HG2 MET 126 - HB3 SER 69 20.68 +/-10.18 5.622% * 20.7311% (0.02 0.47 0.02) = 15.926% kept HG3 GLU- 18 - HB3 SER 69 11.93 +/- 2.55 13.557% * 5.5661% (0.14 0.02 0.02) = 10.311% kept HG3 MET 118 - HB3 SER 69 18.44 +/- 5.22 6.174% * 5.7676% (0.15 0.02 0.02) = 4.866% kept HG3 MET 126 - HB3 SER 69 20.49 +/-10.53 7.576% * 4.4077% (0.11 0.02 0.02) = 4.563% kept HG3 GLU- 109 - HB3 SER 69 18.64 +/- 5.31 6.715% * 4.8175% (0.12 0.02 0.02) = 4.421% kept HB2 GLU- 50 - HB3 SER 69 15.81 +/- 2.74 5.440% * 5.3241% (0.14 0.02 0.02) = 3.958% kept HG3 GLU- 10 - HB3 SER 69 18.05 +/- 5.06 7.317% * 3.2653% (0.08 0.02 0.02) = 3.264% kept HG3 GLU- 107 - HB3 SER 69 19.00 +/- 3.94 3.330% * 5.4559% (0.14 0.02 0.02) = 2.483% kept HA1 GLY 58 - HB3 SER 69 15.04 +/- 3.19 8.180% * 2.1291% (0.05 0.02 0.02) = 2.380% kept HB3 PRO 52 - HB3 SER 69 21.23 +/- 3.76 2.944% * 5.6534% (0.14 0.02 0.02) = 2.274% kept HG2 GLU- 56 - HB3 SER 69 18.44 +/- 3.69 4.640% * 3.0345% (0.08 0.02 0.02) = 1.924% kept HG3 GLU- 54 - HB3 SER 69 19.53 +/- 4.32 4.503% * 2.3711% (0.06 0.02 0.02) = 1.459% kept HB2 LYS+ 113 - HB3 SER 69 19.00 +/- 5.03 6.420% * 1.6036% (0.04 0.02 0.02) = 1.407% kept HB VAL 80 - HB3 SER 69 17.66 +/- 6.08 7.495% * 1.1414% (0.03 0.02 0.02) = 1.169% kept Distance limit 5.50 A violated in 14 structures by 2.48 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3410 (1.67, 3.54, 65.47 ppm): 7 chemical-shift based assignments, quality = 0.119, support = 0.377, residual support = 0.0381: HB3 MET 126 - HB3 SER 69 20.13 +/-10.07 14.654% * 79.5320% (0.14 0.47 0.02) = 73.382% kept HB3 MET 97 - HB3 SER 69 9.81 +/- 3.53 30.841% * 9.7414% (0.05 0.17 0.12) = 18.916% kept HB VAL 99 - HB3 SER 69 13.30 +/- 3.99 17.293% * 3.0145% (0.12 0.02 0.02) = 3.282% kept HD3 LYS+ 55 - HB3 SER 69 18.70 +/- 4.10 9.366% * 3.0145% (0.12 0.02 0.02) = 1.778% kept HB2 HIS+ 8 - HB3 SER 69 19.53 +/- 5.44 10.468% * 1.8988% (0.08 0.02 0.02) = 1.252% kept HG3 ARG+ 84 - HB3 SER 69 18.28 +/- 4.74 6.452% * 1.8988% (0.08 0.02 0.02) = 0.771% kept HB3 ARG+ 22 - HB3 SER 69 14.67 +/- 2.54 10.926% * 0.8999% (0.04 0.02 0.02) = 0.619% kept Distance limit 5.50 A violated in 14 structures by 3.00 A, kept. Not enough quality. Peak unassigned. Peak 3411 (0.45, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.145, support = 1.88, residual support = 5.65: QG2 ILE 68 - HB3 SER 69 4.74 +/- 0.43 43.540% * 56.1191% (0.15 2.07 7.41) = 72.697% kept QD2 LEU 74 - HB3 SER 69 8.77 +/- 3.12 19.971% * 41.3793% (0.15 1.52 1.03) = 24.587% kept QD2 LEU 43 - HB3 SER 69 5.92 +/- 2.22 36.489% * 2.5016% (0.06 0.24 0.12) = 2.716% 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 = 1.03: QD1 LEU 74 - HB3 SER 69 9.66 +/- 2.97 100.000% *100.0000% (0.03 0.02 1.03) = 100.000% kept Distance limit 5.50 A violated in 15 structures by 4.25 A, eliminated. Peak unassigned. Peak 3413 (0.91, 3.43, 65.93 ppm): 14 chemical-shift based assignments, quality = 0.121, support = 3.82, residual support = 18.4: QG1 VAL 47 - HA ILE 48 4.21 +/- 1.01 32.514% * 48.6535% (0.14 3.99 19.36) = 73.414% kept QG2 VAL 47 - HA ILE 48 4.29 +/- 0.99 30.574% * 11.8281% (0.03 4.63 19.36) = 16.783% kept QD1 LEU 67 - HA ILE 48 6.78 +/- 2.11 12.442% * 10.6724% (0.15 0.82 15.26) = 6.163% kept HG LEU 74 - HA ILE 48 12.49 +/- 3.21 2.504% * 21.3031% (0.10 2.48 0.10) = 2.476% kept HG13 ILE 68 - HA ILE 48 9.36 +/- 2.23 5.697% * 3.5598% (0.16 0.26 0.02) = 0.941% kept QG2 VAL 73 - HA ILE 48 14.43 +/- 2.69 0.926% * 2.8565% (0.13 0.24 0.02) = 0.123% kept QG2 VAL 99 - HA ILE 48 10.82 +/- 2.65 2.982% * 0.2231% (0.13 0.02 0.02) = 0.031% QG2 VAL 105 - HA ILE 48 13.34 +/- 2.92 2.192% * 0.2338% (0.13 0.02 0.02) = 0.024% QD1 LEU 17 - HA ILE 48 13.01 +/- 3.13 5.758% * 0.0812% (0.05 0.02 0.02) = 0.022% QG2 VAL 87 - HA ILE 48 14.90 +/- 2.49 0.992% * 0.2695% (0.15 0.02 0.02) = 0.012% QG1 VAL 105 - HA ILE 48 14.58 +/- 3.07 1.644% * 0.0728% (0.04 0.02 0.02) = 0.006% QG1 VAL 80 - HA ILE 48 17.50 +/- 3.74 0.487% * 0.1200% (0.07 0.02 0.02) = 0.003% QG1 VAL 122 - HA ILE 48 18.14 +/- 4.58 0.719% * 0.0812% (0.05 0.02 0.02) = 0.003% QG2 VAL 125 - HA ILE 48 20.36 +/- 6.02 0.569% * 0.0451% (0.03 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 = 0.148, support = 5.4, residual support = 149.7: O HG12 ILE 48 - HA ILE 48 2.85 +/- 0.57 42.798% * 42.5895% (0.16 10.0 1.00 4.64 149.75) = 54.888% kept T QD1 ILE 48 - HA ILE 48 3.55 +/- 0.40 23.419% * 42.5895% (0.16 1.0 10.00 6.36 149.75) = 30.035% kept O HG13 ILE 48 - HA ILE 48 3.20 +/- 0.67 33.783% * 14.8211% (0.06 10.0 1.00 6.24 149.75) = 15.077% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3415 (1.73, 3.43, 65.83 ppm): 10 chemical-shift based assignments, quality = 0.137, support = 6.47, residual support = 148.4: O HB ILE 48 - HA ILE 48 2.62 +/- 0.28 65.220% * 90.1345% (0.14 10.0 6.51 149.75) = 99.052% kept HB3 GLU- 50 - HA ILE 48 6.47 +/- 0.96 5.846% * 9.2943% (0.14 1.0 2.06 3.58) = 0.916% kept HB2 GLN 16 - HB2 SER 69 12.34 +/- 3.52 10.219% * 0.1234% (0.19 1.0 0.02 0.02) = 0.021% HB VAL 94 - HB2 SER 69 10.07 +/- 3.65 14.306% * 0.0249% (0.04 1.0 0.02 0.02) = 0.006% HB ILE 48 - HB2 SER 69 11.94 +/- 2.09 1.088% * 0.1491% (0.23 1.0 0.02 0.02) = 0.003% HB3 GLU- 50 - HB2 SER 69 16.79 +/- 2.73 0.349% * 0.1491% (0.23 1.0 0.02 0.02) = 0.001% HB2 GLN 16 - HA ILE 48 14.52 +/- 2.97 0.676% * 0.0746% (0.11 1.0 0.02 0.02) = 0.001% HB2 HIS+ 7 - HB2 SER 69 19.10 +/- 6.08 1.559% * 0.0219% (0.03 1.0 0.02 0.02) = 0.001% HB VAL 94 - HA ILE 48 15.75 +/- 2.38 0.423% * 0.0151% (0.02 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HA ILE 48 18.66 +/- 4.30 0.313% * 0.0132% (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 3416 (7.34, 1.13, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.652, support = 3.38, residual support = 33.2: QE PHE 34 - HG3 LYS+ 32 4.65 +/- 1.26 34.786% * 29.8041% (0.71 2.77 33.56) = 39.780% kept HZ PHE 34 - HG3 LYS+ 32 5.70 +/- 1.74 21.943% * 43.9457% (0.71 4.09 33.56) = 37.000% kept QD PHE 34 - HG3 LYS+ 32 5.51 +/- 0.92 23.852% * 24.1033% (0.46 3.43 33.56) = 22.060% kept HN VAL 47 - HG3 LYS+ 32 11.62 +/- 4.19 16.313% * 1.8178% (0.41 0.30 0.02) = 1.138% kept HZ2 TRP 51 - HG3 LYS+ 32 13.17 +/- 2.97 2.272% * 0.2150% (0.71 0.02 0.02) = 0.019% HN ARG+ 84 - HG3 LYS+ 32 19.08 +/- 3.55 0.834% * 0.1141% (0.38 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3417 (8.23, 1.13, 24.84 ppm): 13 chemical-shift based assignments, quality = 0.694, support = 0.92, residual support = 0.375: HN SER 49 - HG3 LYS+ 32 12.40 +/- 3.41 9.510% * 52.4286% (0.70 1.42 0.42) = 49.512% kept HN LEU 67 - HG3 LYS+ 32 9.84 +/- 3.82 15.796% * 17.9654% (0.69 0.49 0.27) = 28.180% kept HN GLY 58 - HG3 LYS+ 32 13.66 +/- 4.38 8.311% * 16.7350% (0.71 0.44 0.65) = 13.812% kept HN MET 118 - HG3 LYS+ 32 18.12 +/- 5.30 7.119% * 9.4979% (0.70 0.26 0.02) = 6.715% kept HN VAL 105 - HG3 LYS+ 32 12.71 +/- 4.44 11.570% * 0.3672% (0.35 0.02 0.02) = 0.422% kept HN VAL 94 - HG3 LYS+ 32 13.15 +/- 4.60 8.931% * 0.3969% (0.38 0.02 0.02) = 0.352% kept HN GLU- 12 - HG3 LYS+ 32 16.55 +/- 3.12 2.890% * 0.6765% (0.64 0.02 0.02) = 0.194% kept HN ASP- 115 - HG3 LYS+ 32 16.94 +/- 4.90 6.607% * 0.2831% (0.27 0.02 0.02) = 0.186% kept HN THR 106 - HG3 LYS+ 32 14.77 +/- 4.85 5.077% * 0.3382% (0.32 0.02 0.02) = 0.171% kept HN GLU- 45 - HG3 LYS+ 32 11.91 +/- 2.87 7.842% * 0.2097% (0.20 0.02 0.02) = 0.163% kept HN GLN 16 - HG3 LYS+ 32 10.89 +/- 3.05 11.546% * 0.1164% (0.11 0.02 0.02) = 0.133% kept HN ALA 11 - HG3 LYS+ 32 16.17 +/- 4.00 3.985% * 0.2573% (0.24 0.02 0.02) = 0.102% kept HN LYS+ 81 - HG3 LYS+ 32 22.11 +/- 3.71 0.818% * 0.7280% (0.69 0.02 0.02) = 0.059% Distance limit 5.50 A violated in 4 structures by 0.69 A, kept. Peak 3418 (7.97, 1.48, 24.80 ppm): 2 chemical-shift based assignments, quality = 0.188, support = 4.97, residual support = 42.9: HN LYS+ 72 - HG3 LYS+ 72 3.58 +/- 0.69 97.409% * 99.6695% (0.19 4.97 42.93) = 99.991% kept HN LEU 43 - HG3 LYS+ 72 13.28 +/- 2.02 2.591% * 0.3305% (0.15 0.02 0.02) = 0.009% 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 = 0.881, support = 0.794, residual support = 0.115: HD3 ARG+ 84 - QD2 LEU 17 15.01 +/- 4.52 7.845% * 79.8004% (0.98 1.08 0.02) = 67.385% kept HB3 PHE 34 - QD2 LEU 17 8.86 +/- 2.49 17.252% * 10.5194% (0.95 0.15 0.45) = 19.534% kept HA1 GLY 58 - QD2 LEU 17 12.93 +/- 4.59 12.331% * 6.1791% (0.21 0.40 0.16) = 8.201% kept HD3 PRO 35 - QD2 LEU 17 9.19 +/- 2.76 15.647% * 2.5804% (0.41 0.08 0.02) = 4.346% kept HD2 ARG+ 53 - QD2 LEU 17 15.61 +/- 3.81 6.371% * 0.4185% (0.28 0.02 0.02) = 0.287% kept HD3 ARG+ 84 - HG3 LYS+ 117 14.75 +/- 5.86 10.910% * 0.0656% (0.04 0.02 0.02) = 0.077% HD3 ARG+ 84 - HG2 LYS+ 117 15.24 +/- 5.52 6.960% * 0.0885% (0.06 0.02 0.02) = 0.066% HB3 PHE 34 - HG2 LYS+ 117 21.26 +/- 6.68 2.827% * 0.0854% (0.06 0.02 0.02) = 0.026% HB3 PHE 34 - HG3 LYS+ 117 20.80 +/- 6.45 3.088% * 0.0633% (0.04 0.02 0.02) = 0.021% HA1 GLY 58 - HG2 LYS+ 117 21.41 +/- 5.30 2.295% * 0.0773% (0.01 0.08 0.02) = 0.019% HD2 ARG+ 53 - HG2 LYS+ 117 23.01 +/- 7.24 3.546% * 0.0251% (0.02 0.02 0.02) = 0.010% HD3 PRO 35 - HG2 LYS+ 117 22.68 +/- 6.72 2.334% * 0.0371% (0.02 0.02 0.02) = 0.009% HD3 PRO 35 - HG3 LYS+ 117 22.16 +/- 6.50 2.774% * 0.0275% (0.02 0.02 0.02) = 0.008% HD2 ARG+ 53 - HG3 LYS+ 117 22.72 +/- 7.20 3.045% * 0.0186% (0.01 0.02 0.02) = 0.006% HA1 GLY 58 - HG3 LYS+ 117 21.13 +/- 5.54 2.775% * 0.0138% (0.01 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 11 structures by 1.53 A, kept. Peak 3423 (3.98, 0.82, 25.69 ppm): 24 chemical-shift based assignments, quality = 0.964, support = 4.27, residual support = 10.8: HA ASN 89 - QD2 LEU 17 8.02 +/- 4.80 17.008% * 90.2178% (0.99 4.52 11.55) = 93.923% kept HB3 HIS+ 5 - QD2 LEU 17 14.79 +/- 6.18 11.443% * 6.2943% (0.57 0.55 0.02) = 4.409% kept HA1 GLY 92 - QD2 LEU 17 9.26 +/- 4.14 10.510% * 1.6627% (0.95 0.09 0.02) = 1.070% kept HB THR 95 - QD2 LEU 17 10.57 +/- 3.81 10.003% * 0.3831% (0.95 0.02 0.02) = 0.235% kept HA LYS+ 44 - QD2 LEU 17 12.53 +/- 3.02 4.844% * 0.4048% (1.00 0.02 0.02) = 0.120% kept HA ALA 93 - QD2 LEU 17 9.64 +/- 3.62 7.941% * 0.1520% (0.38 0.02 0.02) = 0.074% HB3 SER 77 - QD2 LEU 17 14.90 +/- 3.64 2.905% * 0.4040% (1.00 0.02 0.02) = 0.072% HB THR 39 - QD2 LEU 17 12.74 +/- 3.49 5.126% * 0.2131% (0.53 0.02 0.02) = 0.067% HB THR 95 - HG2 LYS+ 117 18.80 +/- 4.90 3.551% * 0.0230% (0.06 0.02 0.02) = 0.005% HA ASN 89 - HG2 LYS+ 117 14.57 +/- 2.16 2.686% * 0.0239% (0.06 0.02 0.02) = 0.004% HA ASN 89 - HG3 LYS+ 117 14.06 +/- 2.11 3.273% * 0.0177% (0.04 0.02 0.02) = 0.004% HB THR 95 - HG3 LYS+ 117 18.63 +/- 4.59 2.806% * 0.0170% (0.04 0.02 0.02) = 0.003% HB3 SER 77 - HG3 LYS+ 117 19.69 +/- 5.74 2.424% * 0.0180% (0.04 0.02 0.02) = 0.003% HB THR 39 - HG3 LYS+ 117 21.28 +/- 7.85 4.201% * 0.0095% (0.02 0.02 0.02) = 0.002% HB3 SER 77 - HG2 LYS+ 117 19.94 +/- 5.65 1.505% * 0.0242% (0.06 0.02 0.02) = 0.002% HB THR 39 - HG2 LYS+ 117 21.51 +/- 8.13 2.267% * 0.0128% (0.03 0.02 0.02) = 0.002% HA1 GLY 92 - HG2 LYS+ 117 17.68 +/- 2.05 1.142% * 0.0230% (0.06 0.02 0.02) = 0.002% HA1 GLY 92 - HG3 LYS+ 117 17.13 +/- 2.04 1.249% * 0.0170% (0.04 0.02 0.02) = 0.001% HA LYS+ 44 - HG2 LYS+ 117 19.99 +/- 5.42 0.736% * 0.0243% (0.06 0.02 0.02) = 0.001% HA LYS+ 44 - HG3 LYS+ 117 19.84 +/- 5.27 0.849% * 0.0180% (0.04 0.02 0.02) = 0.001% HA ALA 93 - HG2 LYS+ 117 18.34 +/- 3.16 1.555% * 0.0091% (0.02 0.02 0.02) = 0.001% HA ALA 93 - HG3 LYS+ 117 17.90 +/- 2.95 1.500% * 0.0068% (0.02 0.02 0.02) = 0.001% HB3 HIS+ 5 - HG2 LYS+ 117 27.54 +/- 5.78 0.228% * 0.0138% (0.03 0.02 0.02) = 0.000% HB3 HIS+ 5 - HG3 LYS+ 117 27.40 +/- 5.81 0.247% * 0.0102% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.43 A, kept. Peak 3424 (4.29, 0.82, 25.69 ppm): 39 chemical-shift based assignments, quality = 0.884, support = 3.25, residual support = 8.2: HA LEU 90 - QD2 LEU 17 8.36 +/- 5.25 10.957% * 34.5916% (0.97 3.06 8.03) = 43.887% kept HA ASN 89 - QD2 LEU 17 8.02 +/- 4.80 7.600% * 45.6789% (0.86 4.52 11.55) = 40.196% kept HA PRO 104 - QD2 LEU 17 8.86 +/- 5.16 8.813% * 6.1043% (0.87 0.60 0.23) = 6.229% kept HA VAL 73 - QD2 LEU 17 9.38 +/- 3.92 8.329% * 5.1937% (0.77 0.58 0.14) = 5.009% kept HA ILE 29 - QD2 LEU 17 9.41 +/- 2.41 6.397% * 2.4285% (0.57 0.37 0.12) = 1.799% kept HA ALA 91 - QD2 LEU 17 9.39 +/- 4.52 5.915% * 2.6132% (0.41 0.54 0.50) = 1.790% kept HA SER 85 - QD2 LEU 17 11.31 +/- 4.79 5.254% * 0.9117% (0.38 0.21 0.02) = 0.555% kept HA ARG+ 84 - QD2 LEU 17 13.24 +/- 4.58 1.649% * 1.7761% (0.28 0.55 0.02) = 0.339% kept HA THR 106 - QD2 LEU 17 11.80 +/- 4.89 3.694% * 0.2029% (0.87 0.02 0.02) = 0.087% HA PRO 112 - QD2 LEU 17 14.06 +/- 4.83 4.450% * 0.0722% (0.31 0.02 0.02) = 0.037% HD3 PRO 59 - QD2 LEU 17 14.15 +/- 4.26 1.947% * 0.0878% (0.38 0.02 0.02) = 0.020% HA VAL 65 - QD2 LEU 17 14.44 +/- 3.09 1.957% * 0.0722% (0.31 0.02 0.02) = 0.016% HA PRO 52 - QD2 LEU 17 16.49 +/- 3.83 1.302% * 0.0878% (0.38 0.02 0.02) = 0.013% HA THR 106 - HG3 LYS+ 117 17.23 +/- 4.43 2.527% * 0.0090% (0.04 0.02 0.02) = 0.003% HA PRO 112 - HG2 LYS+ 117 13.66 +/- 3.36 4.579% * 0.0043% (0.02 0.02 0.02) = 0.002% HA THR 106 - HG2 LYS+ 117 17.51 +/- 4.26 1.520% * 0.0122% (0.05 0.02 0.02) = 0.002% HA PRO 112 - HG3 LYS+ 117 13.58 +/- 3.11 3.790% * 0.0032% (0.01 0.02 0.02) = 0.001% HA PRO 104 - HG2 LYS+ 117 15.46 +/- 2.79 0.942% * 0.0122% (0.05 0.02 0.02) = 0.001% HA PRO 104 - HG3 LYS+ 117 15.01 +/- 2.90 1.202% * 0.0090% (0.04 0.02 0.02) = 0.001% HA ASN 89 - HG2 LYS+ 117 14.57 +/- 2.16 0.869% * 0.0121% (0.05 0.02 0.02) = 0.001% HA ASN 89 - HG3 LYS+ 117 14.06 +/- 2.11 1.070% * 0.0090% (0.04 0.02 0.02) = 0.001% HA SER 85 - HG3 LYS+ 117 13.20 +/- 3.64 2.109% * 0.0039% (0.02 0.02 0.02) = 0.001% HA LEU 90 - HG2 LYS+ 117 16.55 +/- 2.50 0.572% * 0.0135% (0.06 0.02 0.02) = 0.001% HA SER 85 - HG2 LYS+ 117 13.73 +/- 3.62 1.445% * 0.0053% (0.02 0.02 0.02) = 0.001% HA LEU 90 - HG3 LYS+ 117 15.92 +/- 2.33 0.673% * 0.0100% (0.04 0.02 0.02) = 0.001% HA ILE 29 - HG2 LYS+ 117 18.44 +/- 5.20 0.820% * 0.0079% (0.03 0.02 0.02) = 0.001% HA VAL 73 - HG2 LYS+ 117 16.97 +/- 2.94 0.460% * 0.0108% (0.05 0.02 0.02) = 0.001% HA ARG+ 84 - HG3 LYS+ 117 14.38 +/- 4.03 1.678% * 0.0029% (0.01 0.02 0.02) = 0.001% HA ILE 29 - HG3 LYS+ 117 18.11 +/- 4.97 0.823% * 0.0059% (0.03 0.02 0.02) = 0.001% HA VAL 73 - HG3 LYS+ 117 16.61 +/- 2.95 0.557% * 0.0080% (0.03 0.02 0.02) = 0.001% HA ARG+ 84 - HG2 LYS+ 117 14.87 +/- 3.85 1.115% * 0.0039% (0.02 0.02 0.02) = 0.001% HA ALA 91 - HG2 LYS+ 117 17.34 +/- 2.69 0.603% * 0.0058% (0.02 0.02 0.02) = 0.000% HA VAL 65 - HG3 LYS+ 117 22.30 +/- 5.61 1.047% * 0.0032% (0.01 0.02 0.02) = 0.000% HA VAL 65 - HG2 LYS+ 117 22.49 +/- 5.54 0.710% * 0.0043% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 117 16.74 +/- 2.47 0.704% * 0.0043% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 117 23.35 +/- 6.00 0.515% * 0.0053% (0.02 0.02 0.02) = 0.000% HD3 PRO 59 - HG2 LYS+ 117 22.61 +/- 5.73 0.441% * 0.0053% (0.02 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 LYS+ 117 22.31 +/- 6.00 0.545% * 0.0039% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 117 23.20 +/- 5.93 0.421% * 0.0039% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.23 A, kept. Peak 3425 (4.54, 0.82, 25.69 ppm): 24 chemical-shift based assignments, quality = 0.725, support = 4.36, residual support = 58.8: HA LEU 17 - QD2 LEU 17 3.26 +/- 0.74 43.624% * 55.2493% (0.76 4.38 68.76) = 82.862% kept HA ASN 89 - QD2 LEU 17 8.02 +/- 4.80 11.327% * 41.2839% (0.55 4.52 11.55) = 16.076% kept HA VAL 73 - QD2 LEU 17 9.38 +/- 3.92 11.839% * 2.3612% (0.25 0.58 0.14) = 0.961% kept HA GLU- 10 - QD2 LEU 17 10.63 +/- 3.71 5.954% * 0.3238% (0.98 0.02 0.02) = 0.066% HA LYS+ 78 - QD2 LEU 17 16.88 +/- 3.88 0.869% * 0.2866% (0.87 0.02 0.02) = 0.009% HA LYS+ 55 - QD2 LEU 17 15.01 +/- 4.45 4.320% * 0.0510% (0.15 0.02 0.02) = 0.008% HA THR 79 - QD2 LEU 17 16.34 +/- 3.26 0.597% * 0.2399% (0.73 0.02 0.02) = 0.005% HA GLU- 10 - HG2 LYS+ 117 24.46 +/- 7.99 6.997% * 0.0194% (0.06 0.02 0.02) = 0.005% HB THR 46 - QD2 LEU 17 14.11 +/- 4.01 2.222% * 0.0510% (0.15 0.02 0.02) = 0.004% HA GLU- 10 - HG3 LYS+ 117 24.09 +/- 7.68 5.179% * 0.0144% (0.04 0.02 0.02) = 0.003% HA ASN 89 - HG2 LYS+ 117 14.57 +/- 2.16 0.769% * 0.0110% (0.03 0.02 0.02) = 0.000% HA ASN 89 - HG3 LYS+ 117 14.06 +/- 2.11 0.889% * 0.0081% (0.02 0.02 0.02) = 0.000% HA LEU 17 - HG2 LYS+ 117 19.40 +/- 5.64 0.360% * 0.0151% (0.05 0.02 0.02) = 0.000% HA THR 79 - HG2 LYS+ 117 19.80 +/- 4.51 0.337% * 0.0144% (0.04 0.02 0.02) = 0.000% HA LYS+ 78 - HG2 LYS+ 117 21.70 +/- 4.91 0.272% * 0.0172% (0.05 0.02 0.02) = 0.000% HA LEU 17 - HG3 LYS+ 117 18.77 +/- 5.36 0.397% * 0.0112% (0.03 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 117 21.43 +/- 4.97 0.339% * 0.0127% (0.04 0.02 0.02) = 0.000% HA THR 79 - HG3 LYS+ 117 19.49 +/- 4.56 0.395% * 0.0107% (0.03 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 117 23.69 +/- 6.43 0.708% * 0.0031% (0.01 0.02 0.02) = 0.000% HA VAL 73 - HG2 LYS+ 117 16.97 +/- 2.94 0.422% * 0.0049% (0.01 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 117 23.38 +/- 6.64 0.876% * 0.0023% (0.01 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 117 16.61 +/- 2.95 0.478% * 0.0036% (0.01 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 117 20.92 +/- 5.45 0.414% * 0.0031% (0.01 0.02 0.02) = 0.000% HB THR 46 - HG3 LYS+ 117 20.78 +/- 5.27 0.416% * 0.0023% (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 = 0.542, support = 4.22, residual support = 68.5: O HB3 LEU 17 - QD2 LEU 17 2.75 +/- 0.43 24.618% * 68.9757% (0.73 10.0 1.00 4.04 68.76) = 55.857% kept O T HG LEU 17 - QD2 LEU 17 2.11 +/- 0.02 45.321% * 29.3179% (0.31 10.0 10.00 4.48 68.76) = 43.709% kept HB ILE 19 - QD2 LEU 17 5.51 +/- 1.79 9.415% * 1.2728% (0.34 1.0 1.00 0.79 0.86) = 0.394% kept HD3 LYS+ 32 - QD2 LEU 17 7.95 +/- 3.00 7.309% * 0.0793% (0.84 1.0 1.00 0.02 0.02) = 0.019% HB3 LYS+ 32 - QD2 LEU 17 7.41 +/- 2.58 4.808% * 0.0917% (0.97 1.0 1.00 0.02 0.02) = 0.014% HG3 LYS+ 110 - QD2 LEU 17 13.63 +/- 4.83 1.382% * 0.0538% (0.57 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 110 - QD2 LEU 17 13.79 +/- 4.57 0.939% * 0.0500% (0.53 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - QD2 LEU 17 16.76 +/- 4.67 0.631% * 0.0211% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD2 LEU 17 15.69 +/- 4.59 0.256% * 0.0357% (0.38 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD2 LEU 17 15.43 +/- 4.05 0.246% * 0.0237% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG2 LYS+ 117 17.17 +/- 4.79 1.172% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG2 LYS+ 117 17.04 +/- 4.84 1.033% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 17 - HG2 LYS+ 117 18.77 +/- 6.13 0.130% * 0.0176% (0.02 1.0 10.00 0.02 0.02) = 0.000% T HG LEU 17 - HG3 LYS+ 117 18.17 +/- 5.83 0.145% * 0.0130% (0.01 1.0 10.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG3 LYS+ 117 17.06 +/- 4.67 0.749% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG3 LYS+ 117 16.96 +/- 4.74 0.513% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HG2 LYS+ 117 19.41 +/- 6.03 0.143% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HG2 LYS+ 117 20.47 +/- 5.18 0.085% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HG3 LYS+ 117 18.79 +/- 5.70 0.145% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG2 LYS+ 117 20.44 +/- 5.25 0.083% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HG3 LYS+ 117 19.93 +/- 4.86 0.093% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG3 LYS+ 117 19.93 +/- 4.86 0.082% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 117 17.46 +/- 5.17 0.140% * 0.0019% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 LYS+ 117 17.05 +/- 4.78 0.148% * 0.0014% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG2 LYS+ 117 23.74 +/- 5.56 0.055% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG2 LYS+ 117 21.58 +/- 4.58 0.081% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG3 LYS+ 117 23.52 +/- 5.68 0.061% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG3 LYS+ 117 21.30 +/- 4.71 0.100% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 117 23.59 +/- 5.31 0.056% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG3 LYS+ 117 23.34 +/- 5.42 0.061% * 0.0011% (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): 15 chemical-shift based assignments, quality = 0.766, support = 0.02, residual support = 0.119: HB VAL 99 - QD2 LEU 17 12.21 +/- 4.40 13.002% * 30.9597% (0.99 0.02 0.25) = 43.552% kept HD3 LYS+ 55 - QD2 LEU 17 15.90 +/- 4.59 6.878% * 30.9597% (0.99 0.02 0.02) = 23.036% kept HB3 MET 126 - QD2 LEU 17 17.71 +/- 6.60 7.208% * 17.6844% (0.57 0.02 0.02) = 13.791% kept HB2 HIS+ 8 - QD2 LEU 17 12.86 +/- 4.61 15.029% * 5.4704% (0.18 0.02 0.02) = 8.895% kept HG3 ARG+ 84 - QD2 LEU 17 14.22 +/- 4.31 10.504% * 5.4704% (0.18 0.02 0.02) = 6.217% kept HB VAL 99 - HG3 LYS+ 117 17.79 +/- 8.28 8.230% * 1.3759% (0.04 0.02 0.02) = 1.225% kept HB VAL 99 - HG2 LYS+ 117 18.05 +/- 8.10 5.269% * 1.8572% (0.06 0.02 0.02) = 1.059% kept HB3 MET 126 - HG2 LYS+ 117 20.40 +/- 6.25 4.487% * 1.0609% (0.03 0.02 0.02) = 0.515% kept HD3 LYS+ 55 - HG2 LYS+ 117 24.81 +/- 6.75 1.806% * 1.8572% (0.06 0.02 0.02) = 0.363% kept HD3 LYS+ 55 - HG3 LYS+ 117 24.46 +/- 7.15 2.397% * 1.3759% (0.04 0.02 0.02) = 0.357% kept HB3 MET 126 - HG3 LYS+ 117 20.43 +/- 6.36 3.877% * 0.7859% (0.03 0.02 0.02) = 0.330% kept HG3 ARG+ 84 - HG2 LYS+ 117 15.39 +/- 4.86 6.468% * 0.3282% (0.01 0.02 0.02) = 0.230% kept HG3 ARG+ 84 - HG3 LYS+ 117 14.92 +/- 5.06 7.710% * 0.2431% (0.01 0.02 0.02) = 0.203% kept HB2 HIS+ 8 - HG2 LYS+ 117 25.66 +/- 7.23 4.470% * 0.3282% (0.01 0.02 0.02) = 0.159% kept HB2 HIS+ 8 - HG3 LYS+ 117 25.49 +/- 6.82 2.665% * 0.2431% (0.01 0.02 0.02) = 0.070% Distance limit 5.50 A violated in 7 structures by 1.52 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3428 (1.37, 0.82, 25.69 ppm): 33 chemical-shift based assignments, quality = 0.239, support = 5.46, residual support = 60.9: O HB2 LEU 17 - QD2 LEU 17 2.64 +/- 0.40 36.960% * 61.0274% (0.18 10.0 6.01 68.76) = 88.297% kept QB ALA 91 - QD2 LEU 17 7.37 +/- 3.75 12.974% * 13.4143% (0.87 1.0 0.89 0.50) = 6.813% kept HG LEU 74 - QD2 LEU 17 9.81 +/- 3.71 5.285% * 19.6429% (0.51 1.0 2.20 3.10) = 4.064% kept HG13 ILE 19 - QD2 LEU 17 6.85 +/- 1.66 4.180% * 3.9662% (0.65 1.0 0.35 0.86) = 0.649% kept HG3 LYS+ 20 - QD2 LEU 17 7.74 +/- 2.27 7.382% * 0.1308% (0.38 1.0 0.02 0.02) = 0.038% HB2 LYS+ 20 - QD2 LEU 17 7.70 +/- 1.99 3.113% * 0.2663% (0.76 1.0 0.02 0.02) = 0.032% HB3 LYS+ 20 - QD2 LEU 17 7.70 +/- 1.64 2.340% * 0.3416% (0.98 1.0 0.02 0.02) = 0.031% HD3 LYS+ 20 - QD2 LEU 17 8.17 +/- 2.75 5.846% * 0.0869% (0.25 1.0 0.02 0.02) = 0.020% QG2 THR 39 - QD2 LEU 17 10.56 +/- 2.98 1.603% * 0.2911% (0.84 1.0 0.02 0.02) = 0.018% HG3 ARG+ 22 - QD2 LEU 17 11.59 +/- 2.74 1.487% * 0.2394% (0.69 1.0 0.02 0.02) = 0.014% HG2 LYS+ 78 - QD2 LEU 17 16.89 +/- 4.43 1.059% * 0.3363% (0.97 1.0 0.02 0.02) = 0.014% QG2 THR 39 - HG2 LYS+ 117 17.34 +/- 7.25 3.824% * 0.0175% (0.05 1.0 0.02 0.02) = 0.003% QG2 THR 39 - HG3 LYS+ 117 17.17 +/- 6.98 4.952% * 0.0129% (0.04 1.0 0.02 0.02) = 0.003% HG3 ARG+ 22 - HG2 LYS+ 117 17.28 +/- 7.70 0.948% * 0.0144% (0.04 1.0 0.02 0.02) = 0.001% HB3 LYS+ 20 - HG2 LYS+ 117 16.22 +/- 5.73 0.516% * 0.0205% (0.06 1.0 0.02 1.29) = 0.000% HB3 LYS+ 20 - HG3 LYS+ 117 15.80 +/- 5.58 0.655% * 0.0152% (0.04 1.0 0.02 1.29) = 0.000% HG3 ARG+ 22 - HG3 LYS+ 117 17.12 +/- 7.37 0.791% * 0.0106% (0.03 1.0 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 117 14.13 +/- 2.55 0.409% * 0.0181% (0.05 1.0 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 117 13.68 +/- 2.32 0.457% * 0.0134% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 LYS+ 117 16.24 +/- 5.36 0.378% * 0.0160% (0.05 1.0 0.02 1.29) = 0.000% HB2 LYS+ 20 - HG3 LYS+ 117 15.79 +/- 5.24 0.462% * 0.0118% (0.03 1.0 0.02 1.29) = 0.000% HG LEU 74 - HG2 LYS+ 117 15.39 +/- 4.58 0.467% * 0.0107% (0.03 1.0 0.02 0.02) = 0.000% HG LEU 74 - HG3 LYS+ 117 14.97 +/- 4.79 0.592% * 0.0080% (0.02 1.0 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 117 17.44 +/- 4.66 0.286% * 0.0135% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG2 LYS+ 117 16.30 +/- 5.85 0.488% * 0.0078% (0.02 1.0 0.02 1.29) = 0.000% HG3 LYS+ 20 - HG3 LYS+ 117 15.92 +/- 5.69 0.613% * 0.0058% (0.02 1.0 0.02 1.29) = 0.000% HG13 ILE 19 - HG3 LYS+ 117 17.03 +/- 4.41 0.335% * 0.0100% (0.03 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG2 LYS+ 117 21.87 +/- 4.63 0.119% * 0.0202% (0.06 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG3 LYS+ 117 21.58 +/- 4.77 0.157% * 0.0149% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG2 LYS+ 117 16.61 +/- 5.53 0.433% * 0.0052% (0.01 1.0 0.02 1.29) = 0.000% HD3 LYS+ 20 - HG3 LYS+ 117 16.22 +/- 5.40 0.476% * 0.0039% (0.01 1.0 0.02 1.29) = 0.000% HB2 LEU 17 - HG2 LYS+ 117 19.19 +/- 5.89 0.205% * 0.0037% (0.01 1.0 0.02 0.02) = 0.000% HB2 LEU 17 - HG3 LYS+ 117 18.57 +/- 5.58 0.210% * 0.0027% (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 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): 12 chemical-shift based assignments, quality = 0.244, support = 3.78, residual support = 34.2: HA ASN 89 - QB ALA 103 3.32 +/- 0.60 58.459% * 64.2591% (0.24 4.05 39.07) = 86.664% kept HA ASN 89 - HG3 LYS+ 20 8.61 +/- 3.58 17.477% * 32.6751% (0.25 2.04 2.58) = 13.175% kept HA ILE 48 - HG3 LYS+ 20 10.63 +/- 2.27 3.735% * 0.4445% (0.34 0.02 0.02) = 0.038% HA ILE 48 - QB ALA 103 10.67 +/- 2.11 2.983% * 0.4394% (0.34 0.02 0.02) = 0.030% HA SER 27 - QB ALA 103 11.20 +/- 3.12 5.381% * 0.1504% (0.12 0.02 0.02) = 0.019% HD2 PRO 52 - QB ALA 103 13.47 +/- 3.63 2.469% * 0.3028% (0.23 0.02 0.02) = 0.017% HD2 PRO 52 - HG3 LYS+ 20 14.93 +/- 2.71 1.963% * 0.3063% (0.24 0.02 0.02) = 0.014% HB2 HIS+ 4 - QB ALA 103 16.04 +/- 5.75 1.225% * 0.4170% (0.32 0.02 0.02) = 0.012% HA SER 27 - HG3 LYS+ 20 10.30 +/- 1.53 3.022% * 0.1521% (0.12 0.02 0.02) = 0.011% HB2 HIS+ 4 - HG3 LYS+ 20 17.23 +/- 5.03 0.871% * 0.4218% (0.32 0.02 0.02) = 0.008% HA LYS+ 81 - QB ALA 103 11.95 +/- 1.83 1.627% * 0.2146% (0.17 0.02 0.02) = 0.008% HA LYS+ 81 - HG3 LYS+ 20 17.24 +/- 4.33 0.788% * 0.2170% (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): 12 chemical-shift based assignments, quality = 0.281, support = 3.7, residual support = 34.6: HA ASN 89 - QB ALA 103 3.32 +/- 0.60 64.315% * 44.2823% (0.25 4.05 39.07) = 88.264% kept HA ASN 89 - HG2 LYS+ 32 11.09 +/- 4.31 9.482% * 23.5968% (0.48 1.11 1.91) = 6.934% kept HA ILE 48 - HG2 LYS+ 32 11.46 +/- 3.01 5.064% * 29.6179% (0.66 1.01 0.46) = 4.648% kept HA ILE 48 - QB ALA 103 10.67 +/- 2.11 3.761% * 0.3028% (0.34 0.02 0.02) = 0.035% HB2 HIS+ 4 - HG2 LYS+ 32 17.41 +/- 6.13 1.436% * 0.5584% (0.63 0.02 0.02) = 0.025% HA SER 27 - QB ALA 103 11.20 +/- 3.12 6.149% * 0.1036% (0.12 0.02 0.02) = 0.020% HD2 PRO 52 - QB ALA 103 13.47 +/- 3.63 2.877% * 0.2087% (0.24 0.02 0.02) = 0.019% HB2 HIS+ 4 - QB ALA 103 16.04 +/- 5.75 2.033% * 0.2874% (0.32 0.02 0.02) = 0.018% HD2 PRO 52 - HG2 LYS+ 32 15.72 +/- 3.93 1.319% * 0.4055% (0.46 0.02 0.02) = 0.017% HA LYS+ 81 - QB ALA 103 11.95 +/- 1.83 1.881% * 0.1479% (0.17 0.02 0.02) = 0.009% HA SER 27 - HG2 LYS+ 32 14.28 +/- 3.08 1.221% * 0.2014% (0.23 0.02 0.02) = 0.008% HA LYS+ 81 - HG2 LYS+ 32 21.54 +/- 3.84 0.462% * 0.2874% (0.32 0.02 0.02) = 0.004% 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 = 2.15, residual support = 6.6: HA ILE 68 - HG2 PRO 31 4.69 +/- 1.12 79.838% * 99.5866% (0.44 2.15 6.61) = 99.895% kept HA PHE 34 - HG2 PRO 31 9.74 +/- 1.56 20.162% * 0.4134% (0.19 0.02 0.02) = 0.105% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3433 (4.99, 1.94, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.509, support = 2.16, residual support = 6.6: HA ILE 68 - HG3 PRO 31 5.16 +/- 1.09 79.907% * 99.5895% (0.51 2.17 6.61) = 99.896% kept HA PHE 34 - HG3 PRO 31 10.12 +/- 1.42 20.093% * 0.4105% (0.23 0.02 0.02) = 0.104% kept Distance limit 5.50 A violated in 0 structures by 0.16 A, kept. Peak 3434 (1.78, 1.94, 25.25 ppm): 15 chemical-shift based assignments, quality = 0.328, support = 3.17, residual support = 25.9: O HG2 PRO 31 - HG3 PRO 31 1.75 +/- 0.00 90.865% * 99.1294% (0.33 10.0 3.17 25.88) = 99.994% kept HB3 LYS+ 44 - HG3 PRO 31 10.06 +/- 2.62 2.844% * 0.0566% (0.19 1.0 0.02 0.02) = 0.002% HB2 LYS+ 117 - HG3 PRO 31 16.37 +/- 4.98 1.728% * 0.0764% (0.25 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HG3 PRO 31 9.05 +/- 2.40 1.102% * 0.0801% (0.27 1.0 0.02 0.26) = 0.001% HB3 LYS+ 117 - HG3 PRO 31 16.68 +/- 4.89 0.766% * 0.0687% (0.23 1.0 0.02 0.02) = 0.001% HB3 LYS+ 63 - HG3 PRO 31 13.69 +/- 3.50 0.374% * 0.0923% (0.31 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HG3 PRO 31 14.43 +/- 3.50 0.272% * 0.0998% (0.33 1.0 0.02 0.02) = 0.000% HB VAL 94 - HG3 PRO 31 9.55 +/- 2.66 0.936% * 0.0198% (0.07 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HG3 PRO 31 16.91 +/- 4.37 0.183% * 0.0764% (0.25 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 PRO 31 15.99 +/- 2.50 0.151% * 0.0801% (0.27 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HG3 PRO 31 17.97 +/- 3.77 0.136% * 0.0801% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HG3 PRO 31 17.95 +/- 3.08 0.112% * 0.0726% (0.24 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG3 PRO 31 17.26 +/- 3.50 0.225% * 0.0278% (0.09 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HG3 PRO 31 17.50 +/- 3.49 0.137% * 0.0223% (0.07 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HG3 PRO 31 16.64 +/- 3.04 0.171% * 0.0175% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.55 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 = 1.08, residual support = 6.22: HA ILE 68 - QD2 LEU 74 7.21 +/- 2.93 100.000% *100.0000% (0.31 1.08 6.22) = 100.000% kept Distance limit 5.50 A violated in 9 structures by 2.15 A, kept. Peak 3438 (4.19, 0.45, 25.58 ppm): 13 chemical-shift based assignments, quality = 0.433, support = 3.7, residual support = 16.8: HA VAL 73 - QD2 LEU 74 3.61 +/- 1.12 46.717% * 33.2304% (0.20 4.88 23.45) = 64.101% kept HA ASN 89 - QD2 LEU 74 6.02 +/- 1.08 15.574% * 49.7420% (0.86 1.74 5.64) = 31.987% kept HA ASP- 82 - QD2 LEU 74 9.37 +/- 1.80 6.324% * 12.5425% (0.81 0.47 0.02) = 3.275% kept HA LYS+ 44 - QD2 LEU 74 11.13 +/- 3.07 5.213% * 0.7070% (0.24 0.09 0.02) = 0.152% kept HA MET 126 - QD2 LEU 74 14.70 +/- 6.22 5.514% * 0.5372% (0.81 0.02 0.02) = 0.122% kept HA ALA 42 - QD2 LEU 74 13.13 +/- 3.18 4.487% * 0.5252% (0.18 0.09 0.02) = 0.097% HB3 SER 49 - QD2 LEU 74 13.35 +/- 3.58 2.336% * 0.8218% (0.22 0.11 0.02) = 0.079% HB3 HIS+ 14 - QD2 LEU 74 12.91 +/- 3.07 3.665% * 0.3391% (0.51 0.02 0.02) = 0.051% HA GLU- 109 - QD2 LEU 74 11.67 +/- 2.51 3.036% * 0.3875% (0.58 0.02 0.02) = 0.049% HA GLU- 64 - QD2 LEU 74 14.65 +/- 3.74 1.852% * 0.5990% (0.90 0.02 0.02) = 0.046% HA ALA 11 - QD2 LEU 74 15.45 +/- 3.42 1.438% * 0.2685% (0.40 0.02 0.02) = 0.016% HA LYS+ 110 - QD2 LEU 74 12.47 +/- 2.42 2.174% * 0.1333% (0.20 0.02 0.02) = 0.012% HA GLU- 12 - QD2 LEU 74 14.71 +/- 3.17 1.668% * 0.1665% (0.25 0.02 0.02) = 0.011% 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 = 0.584, support = 3.99, residual support = 107.2: HA LEU 74 - QD2 LEU 74 3.06 +/- 0.63 44.900% * 56.7564% (0.55 4.36 123.16) = 86.461% kept HA ASN 89 - QD2 LEU 74 6.02 +/- 1.08 10.182% * 36.1972% (0.87 1.74 5.64) = 12.504% kept HA ILE 48 - QD2 LEU 74 10.85 +/- 3.24 4.875% * 2.3386% (0.16 0.60 0.10) = 0.387% kept HB THR 96 - QD2 LEU 74 7.85 +/- 1.93 4.524% * 1.2918% (0.47 0.11 0.02) = 0.198% kept HA LYS+ 44 - QD2 LEU 74 11.13 +/- 3.07 2.444% * 1.7940% (0.85 0.09 0.02) = 0.149% kept HA ALA 93 - QD2 LEU 74 6.80 +/- 2.60 16.593% * 0.1925% (0.40 0.02 0.02) = 0.108% kept HB3 CYS 121 - QD2 LEU 74 11.11 +/- 4.65 6.333% * 0.3118% (0.65 0.02 5.44) = 0.067% HB3 SER 77 - QD2 LEU 74 8.01 +/- 1.77 4.964% * 0.3529% (0.74 0.02 0.02) = 0.059% HA VAL 122 - QD2 LEU 74 12.23 +/- 4.38 3.183% * 0.3586% (0.75 0.02 4.34) = 0.039% HA1 GLY 114 - QD2 LEU 74 11.02 +/- 2.40 2.002% * 0.4062% (0.85 0.02 0.02) = 0.028% 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 = 0.39, support = 1.65, residual support = 0.866: HA1 GLY 58 - QD2 LEU 74 11.34 +/- 2.90 21.463% * 89.7885% (0.42 1.86 0.99) = 85.026% kept HB VAL 80 - QD2 LEU 74 8.88 +/- 1.57 34.911% * 8.5440% (0.16 0.48 0.17) = 13.161% kept HB2 PRO 86 - QD2 LEU 74 9.75 +/- 2.24 29.110% * 1.1576% (0.51 0.02 0.02) = 1.487% kept HG3 GLU- 64 - QD2 LEU 74 14.07 +/- 3.79 14.516% * 0.5099% (0.22 0.02 0.02) = 0.327% kept Distance limit 5.50 A violated in 13 structures by 1.82 A, kept. Peak 3441 (7.97, 3.44, 66.51 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 0.02, residual support = 0.02: HN LEU 43 - HA VAL 62 10.05 +/- 1.94 67.870% * 42.0134% (0.51 0.02 0.02) = 60.482% kept HN LYS+ 72 - HA VAL 62 14.73 +/- 3.52 32.130% * 57.9866% (0.70 0.02 0.02) = 39.518% kept Distance limit 5.50 A violated in 17 structures by 3.94 A, eliminated. Peak unassigned. Peak 3442 (7.88, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.844, support = 0.02, residual support = 2.28: HN LYS+ 44 - HA VAL 62 8.43 +/- 2.23 57.795% * 32.7614% (0.91 0.02 3.35) = 68.077% kept HN LEU 90 - HA VAL 62 18.11 +/- 4.09 12.065% * 34.6329% (0.97 0.02 0.02) = 15.023% kept HD22 ASN 89 - HA VAL 62 17.94 +/- 4.82 18.294% * 12.9981% (0.36 0.02 0.02) = 8.549% kept HN THR 38 - HA VAL 62 15.66 +/- 2.59 11.846% * 19.6076% (0.55 0.02 0.02) = 8.351% kept Distance limit 5.50 A violated in 15 structures by 2.52 A, eliminated. Peak unassigned. Peak 3443 (7.06, 3.45, 67.59 ppm): 3 chemical-shift based assignments, quality = 0.555, support = 1.64, residual support = 4.57: QD TYR 83 - HA VAL 80 3.18 +/- 0.98 92.907% * 98.5111% (0.55 1.64 4.57) = 99.955% kept QE PHE 21 - HA VAL 80 15.89 +/- 4.87 5.432% * 0.4283% (0.20 0.02 0.02) = 0.025% HE21 GLN 16 - HA VAL 80 18.54 +/- 4.22 1.661% * 1.0606% (0.49 0.02 0.02) = 0.019% 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 = 4.57: HN TYR 83 - HA VAL 80 3.33 +/- 0.73 100.000% *100.0000% (0.64 0.75 4.57) = 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 = 3.46, residual support = 18.4: O HN VAL 80 - HA VAL 80 2.79 +/- 0.12 92.954% * 99.7614% (0.61 10.0 3.46 18.42) = 99.993% kept HN VAL 73 - HA VAL 80 9.74 +/- 2.68 5.831% * 0.1052% (0.64 1.0 0.02 0.02) = 0.007% HN LYS+ 20 - HA VAL 80 15.17 +/- 3.25 0.897% * 0.0360% (0.22 1.0 0.02 0.02) = 0.000% HN THR 39 - HA VAL 80 22.45 +/- 4.62 0.318% * 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): 4 chemical-shift based assignments, quality = 0.452, support = 0.671, residual support = 0.02: QD PHE 21 - HA VAL 47 7.79 +/- 1.45 47.118% * 94.3885% (0.45 0.68 0.02) = 98.229% kept HZ PHE 21 - HA VAL 47 9.94 +/- 2.63 28.012% * 1.0523% (0.17 0.02 0.02) = 0.651% kept HD21 ASN 119 - HA VAL 47 21.34 +/- 5.29 8.586% * 3.0576% (0.50 0.02 0.02) = 0.580% kept HD22 ASN 15 - HA VAL 47 18.24 +/- 6.08 16.284% * 1.5016% (0.25 0.02 0.02) = 0.540% kept Distance limit 5.50 A violated in 11 structures by 1.58 A, kept. Peak 3447 (8.36, 3.08, 67.44 ppm): 5 chemical-shift based assignments, quality = 0.219, support = 0.158, residual support = 0.1: HN GLU- 50 - HA VAL 47 5.55 +/- 1.31 70.295% * 22.1801% (0.10 0.20 0.14) = 69.083% kept HN LYS+ 108 - HA VAL 47 22.85 +/- 4.75 10.424% * 48.0261% (0.49 0.09 0.02) = 22.182% kept HN ALA 103 - HA VAL 47 14.46 +/- 2.52 7.431% * 11.0950% (0.50 0.02 0.02) = 3.653% kept HN GLY 71 - HA VAL 47 16.03 +/- 3.67 7.160% * 10.9237% (0.49 0.02 0.02) = 3.466% kept HN GLU- 109 - HA VAL 47 22.47 +/- 4.46 4.690% * 7.7752% (0.35 0.02 0.02) = 1.616% kept Distance limit 5.50 A violated in 2 structures by 0.49 A, kept. Not enough support, support cutoff is 0.24 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): 8 chemical-shift based assignments, quality = 0.567, support = 0.02, residual support = 0.02: HA ASP- 115 - HG3 LYS+ 108 15.86 +/- 3.94 13.943% * 20.4993% (0.77 0.02 0.02) = 22.931% kept HA LYS+ 113 - HG3 LYS+ 108 13.31 +/- 2.94 18.383% * 13.1438% (0.50 0.02 0.02) = 19.385% kept HA ASN 15 - HG3 LYS+ 108 19.39 +/- 4.57 12.415% * 18.7975% (0.71 0.02 0.02) = 18.723% kept HA PRO 116 - HG3 LYS+ 108 16.50 +/- 3.53 9.686% * 18.1007% (0.68 0.02 0.02) = 14.066% kept HA ASN 89 - HG3 LYS+ 108 12.85 +/- 1.64 21.887% * 5.7658% (0.22 0.02 0.02) = 10.124% kept HA MET 118 - HG3 LYS+ 108 18.67 +/- 4.58 9.127% * 7.3920% (0.28 0.02 0.02) = 5.413% kept HA HIS+ 5 - HG3 LYS+ 108 26.77 +/- 7.85 8.616% * 7.3920% (0.28 0.02 0.02) = 5.110% kept HA VAL 40 - HG3 LYS+ 108 22.60 +/- 4.24 5.944% * 8.9090% (0.34 0.02 0.02) = 4.249% kept Distance limit 5.50 A violated in 19 structures by 4.46 A, eliminated. Peak unassigned. Peak 3453 (8.23, 1.27, 24.84 ppm): 13 chemical-shift based assignments, quality = 0.704, support = 0.833, residual support = 0.438: HN GLY 58 - HG2 LYS+ 32 13.51 +/- 4.45 9.972% * 48.0819% (0.72 1.27 0.65) = 45.580% kept HN LEU 67 - HG2 LYS+ 32 9.62 +/- 3.74 15.686% * 20.4791% (0.70 0.56 0.27) = 30.538% kept HN SER 49 - HG2 LYS+ 32 12.22 +/- 3.11 9.337% * 15.0837% (0.71 0.41 0.42) = 13.388% kept HN MET 118 - HG2 LYS+ 32 17.90 +/- 5.08 7.038% * 12.1475% (0.71 0.33 0.02) = 8.127% kept HN GLU- 45 - HG2 LYS+ 32 11.68 +/- 3.00 8.416% * 1.0324% (0.20 0.10 0.02) = 0.826% kept HN VAL 105 - HG2 LYS+ 32 12.40 +/- 4.34 11.033% * 0.3686% (0.35 0.02 0.02) = 0.387% kept HN VAL 94 - HG2 LYS+ 32 12.81 +/- 4.56 9.049% * 0.3984% (0.38 0.02 0.02) = 0.343% kept HN GLU- 12 - HG2 LYS+ 32 16.60 +/- 3.11 3.112% * 0.6791% (0.65 0.02 0.02) = 0.201% kept HN THR 106 - HG2 LYS+ 32 14.36 +/- 4.82 5.619% * 0.3395% (0.33 0.02 0.02) = 0.181% kept HN ASP- 115 - HG2 LYS+ 32 16.63 +/- 4.83 5.720% * 0.2842% (0.27 0.02 0.02) = 0.155% kept HN ALA 11 - HG2 LYS+ 32 16.24 +/- 3.86 4.471% * 0.2583% (0.25 0.02 0.02) = 0.110% kept HN GLN 16 - HG2 LYS+ 32 11.11 +/- 2.38 9.723% * 0.1168% (0.11 0.02 0.02) = 0.108% kept HN LYS+ 81 - HG2 LYS+ 32 21.72 +/- 3.51 0.824% * 0.7307% (0.70 0.02 0.02) = 0.057% Distance limit 5.50 A violated in 4 structures by 0.75 A, kept. Peak 3454 (7.34, 1.27, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.668, support = 3.97, residual support = 33.3: QE PHE 34 - HG2 LYS+ 32 4.35 +/- 1.42 35.070% * 32.7286% (0.72 3.55 33.56) = 41.589% kept HZ PHE 34 - HG2 LYS+ 32 5.26 +/- 2.12 25.355% * 41.1968% (0.72 4.47 33.56) = 37.848% kept QD PHE 34 - HG2 LYS+ 32 5.31 +/- 1.10 22.440% * 24.3914% (0.47 4.05 33.56) = 19.832% kept HN VAL 47 - HG2 LYS+ 32 11.43 +/- 4.06 14.042% * 1.4008% (0.41 0.27 0.02) = 0.713% kept HZ2 TRP 51 - HG2 LYS+ 32 13.03 +/- 3.33 2.244% * 0.1845% (0.72 0.02 0.02) = 0.015% HN ARG+ 84 - HG2 LYS+ 32 18.68 +/- 3.32 0.849% * 0.0979% (0.38 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3455 (4.48, 1.27, 24.84 ppm): 14 chemical-shift based assignments, quality = 0.44, support = 4.36, residual support = 42.2: O HA LYS+ 32 - HG2 LYS+ 32 3.27 +/- 0.47 56.188% * 93.1130% (0.44 10.0 4.40 42.69) = 98.745% kept HA ASN 89 - HG2 LYS+ 32 11.09 +/- 4.31 11.595% * 5.3488% (0.46 1.0 1.11 1.91) = 1.171% kept HA LYS+ 55 - HG2 LYS+ 32 14.78 +/- 4.72 3.381% * 0.7029% (0.18 1.0 0.37 0.02) = 0.045% HA ALA 103 - HG2 LYS+ 32 11.10 +/- 4.15 10.420% * 0.0993% (0.47 1.0 0.02 0.02) = 0.020% HB THR 46 - HG2 LYS+ 32 12.76 +/- 4.64 7.459% * 0.0383% (0.18 1.0 0.02 0.02) = 0.005% HA CYS 123 - HG2 LYS+ 32 21.36 +/- 6.84 1.660% * 0.1115% (0.53 1.0 0.02 0.02) = 0.003% HA VAL 73 - HG2 LYS+ 32 13.25 +/- 3.10 2.129% * 0.0807% (0.38 1.0 0.02 0.02) = 0.003% HA ILE 100 - HG2 LYS+ 32 13.80 +/- 3.03 1.235% * 0.0688% (0.33 1.0 0.02 0.02) = 0.002% HA ILE 101 - HG2 LYS+ 32 13.56 +/- 3.07 1.261% * 0.0631% (0.30 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HG2 LYS+ 32 13.83 +/- 3.53 1.995% * 0.0383% (0.18 1.0 0.02 0.02) = 0.001% HA PRO 86 - HG2 LYS+ 32 16.24 +/- 4.30 0.878% * 0.0808% (0.38 1.0 0.02 0.02) = 0.001% HA ASN 76 - HG2 LYS+ 32 18.94 +/- 2.90 0.378% * 0.1377% (0.65 1.0 0.02 0.02) = 0.001% HA SER 77 - HG2 LYS+ 32 20.45 +/- 3.56 0.379% * 0.0931% (0.44 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG2 LYS+ 32 14.28 +/- 3.13 1.042% * 0.0237% (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 3456 (3.49, 1.13, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.459, support = 1.68, residual support = 4.42: HA1 GLY 30 - HG3 LYS+ 32 6.83 +/- 1.41 23.128% * 35.4807% (0.71 1.11 2.85) = 42.972% kept HD3 PRO 31 - HG3 LYS+ 32 6.34 +/- 1.29 25.159% * 22.2595% (0.16 3.11 10.02) = 29.327% kept HA ASN 89 - HG3 LYS+ 32 11.45 +/- 4.29 12.025% * 18.3436% (0.32 1.30 1.91) = 11.551% kept HA ILE 48 - HG3 LYS+ 32 11.56 +/- 3.34 11.140% * 15.3104% (0.26 1.31 0.46) = 8.931% kept HB3 SER 69 - HG3 LYS+ 32 10.70 +/- 3.41 16.071% * 8.4787% (0.64 0.29 0.02) = 7.136% kept HA1 GLY 71 - HG3 LYS+ 32 12.49 +/- 4.35 12.477% * 0.1271% (0.14 0.02 0.02) = 0.083% Distance limit 5.50 A violated in 0 structures by 0.20 A, kept. Peak 3457 (3.49, 1.27, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.468, support = 1.7, residual support = 4.68: HA1 GLY 30 - HG2 LYS+ 32 6.61 +/- 1.55 24.035% * 37.2915% (0.72 1.09 2.85) = 44.166% kept HD3 PRO 31 - HG2 LYS+ 32 6.19 +/- 1.36 26.463% * 24.4674% (0.16 3.19 10.02) = 31.905% kept HA ASN 89 - HG2 LYS+ 32 11.09 +/- 4.31 12.511% * 16.8697% (0.32 1.11 1.91) = 10.400% kept HB3 SER 69 - HG2 LYS+ 32 10.44 +/- 3.21 16.737% * 8.6501% (0.65 0.28 0.02) = 7.134% kept HA ILE 48 - HG2 LYS+ 32 11.46 +/- 3.01 10.202% * 12.5850% (0.26 1.01 0.46) = 6.327% kept HA1 GLY 71 - HG2 LYS+ 32 12.13 +/- 4.10 10.052% * 0.1363% (0.14 0.02 0.02) = 0.067% Distance limit 5.50 A violated in 1 structures by 0.12 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 = 4.39, residual support = 26.1: HN LYS+ 20 - HG2 LYS+ 20 4.10 +/- 0.72 85.127% * 99.5149% (0.07 4.39 26.06) = 99.963% kept HN SER 85 - HG2 LYS+ 20 13.47 +/- 4.08 9.022% * 0.2797% (0.04 0.02 0.02) = 0.030% HN THR 39 - HG2 LYS+ 20 14.40 +/- 2.63 3.566% * 0.1092% (0.02 0.02 0.02) = 0.005% HN VAL 80 - HG2 LYS+ 20 17.12 +/- 3.91 2.285% * 0.0962% (0.01 0.02 0.02) = 0.003% 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 = 0.269, support = 0.263, residual support = 0.226: HN LYS+ 55 - QB ALA 103 12.44 +/- 5.22 21.369% * 46.1720% (0.07 0.43 0.38) = 57.113% kept HN LYS+ 63 - HG2 LYS+ 32 13.88 +/- 4.55 14.426% * 26.4865% (0.89 0.02 0.02) = 22.118% kept HN ALA 93 - QB ALA 103 6.53 +/- 1.93 35.828% * 4.8008% (0.03 0.11 0.02) = 9.956% kept HN ALA 93 - HG2 LYS+ 32 13.24 +/- 4.57 14.855% * 5.2416% (0.18 0.02 0.02) = 4.507% kept HN LYS+ 55 - HG2 LYS+ 32 15.37 +/- 4.55 5.816% * 12.8924% (0.43 0.02 0.02) = 4.341% kept HN LYS+ 63 - QB ALA 103 13.86 +/- 3.36 7.704% * 4.4066% (0.15 0.02 0.02) = 1.965% kept Distance limit 5.50 A violated in 3 structures by 0.47 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3462 (4.78, 1.28, 25.06 ppm): 12 chemical-shift based assignments, quality = 0.086, support = 3.4, residual support = 31.1: HA ASN 89 - QB ALA 103 3.32 +/- 0.60 56.194% * 31.3408% (0.04 4.05 39.07) = 78.700% kept HA ASN 89 - HG2 LYS+ 32 11.09 +/- 4.31 8.397% * 51.6528% (0.23 1.11 1.91) = 19.382% kept HA ASN 15 - HG2 LYS+ 32 12.10 +/- 2.91 2.498% * 3.6002% (0.89 0.02 0.02) = 0.402% kept HA PRO 116 - HG2 LYS+ 32 16.25 +/- 4.68 2.372% * 3.5922% (0.88 0.02 0.02) = 0.381% kept HA LYS+ 113 - HG2 LYS+ 32 17.90 +/- 5.70 2.386% * 3.2288% (0.79 0.02 0.02) = 0.344% kept HA ASP- 115 - HG2 LYS+ 32 17.32 +/- 4.77 1.060% * 3.5289% (0.87 0.02 0.02) = 0.167% kept HA ASP- 115 - QB ALA 103 11.10 +/- 2.84 5.748% * 0.5871% (0.14 0.02 0.02) = 0.151% kept HA ASN 15 - QB ALA 103 10.59 +/- 3.07 5.437% * 0.5990% (0.15 0.02 0.02) = 0.146% kept HA LYS+ 113 - QB ALA 103 11.42 +/- 2.92 5.029% * 0.5372% (0.13 0.02 0.02) = 0.121% kept HA VAL 40 - HG2 LYS+ 32 11.10 +/- 2.63 3.384% * 0.6305% (0.16 0.02 0.02) = 0.095% HA PRO 116 - QB ALA 103 10.10 +/- 2.26 3.456% * 0.5976% (0.15 0.02 0.02) = 0.092% HA VAL 40 - QB ALA 103 11.99 +/- 3.58 4.038% * 0.1049% (0.03 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3463 (4.51, 1.40, 25.25 ppm): 18 chemical-shift based assignments, quality = 0.0563, support = 1.62, residual support = 20.3: O HA LYS+ 55 - HG3 LYS+ 55 3.30 +/- 0.54 71.966% * 93.5465% (0.06 10.0 1.62 20.35) = 99.806% kept HA LYS+ 78 - HG3 LYS+ 108 19.19 +/- 6.79 6.978% * 0.6750% (0.33 1.0 0.02 0.02) = 0.070% HA ASN 89 - HG3 LYS+ 55 17.44 +/- 5.68 2.316% * 1.3924% (0.04 1.0 0.36 0.02) = 0.048% HA ASN 89 - HG3 LYS+ 108 12.85 +/- 1.64 1.637% * 0.5716% (0.28 1.0 0.02 0.02) = 0.014% HA SER 77 - HG3 LYS+ 108 17.95 +/- 5.88 1.721% * 0.4783% (0.23 1.0 0.02 0.02) = 0.012% HA VAL 73 - HG3 LYS+ 108 14.44 +/- 3.92 2.102% * 0.3371% (0.16 1.0 0.02 0.02) = 0.011% HB THR 46 - HG3 LYS+ 55 14.43 +/- 4.00 4.896% * 0.1153% (0.06 1.0 0.02 0.02) = 0.008% HB THR 46 - HG3 LYS+ 108 23.99 +/- 5.97 0.572% * 0.8524% (0.42 1.0 0.02 0.02) = 0.007% HA ASN 76 - HG3 LYS+ 108 16.82 +/- 5.54 2.219% * 0.2188% (0.11 1.0 0.02 0.02) = 0.007% HA LYS+ 55 - HG3 LYS+ 108 24.05 +/- 7.24 0.549% * 0.8524% (0.42 1.0 0.02 0.02) = 0.007% HA CYS 123 - HG3 LYS+ 108 20.83 +/- 6.00 1.132% * 0.3688% (0.18 1.0 0.02 0.02) = 0.006% HA GLU- 10 - HG3 LYS+ 108 24.60 +/- 6.52 0.480% * 0.2732% (0.13 1.0 0.02 0.02) = 0.002% HA GLU- 10 - HG3 LYS+ 55 21.05 +/- 4.89 1.063% * 0.0370% (0.02 1.0 0.02 0.02) = 0.001% HA VAL 73 - HG3 LYS+ 55 19.60 +/- 4.24 0.826% * 0.0456% (0.02 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HG3 LYS+ 55 24.91 +/- 4.21 0.295% * 0.0913% (0.04 1.0 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 55 23.01 +/- 3.98 0.366% * 0.0647% (0.03 1.0 0.02 0.02) = 0.000% HA CYS 123 - HG3 LYS+ 55 26.25 +/- 6.50 0.370% * 0.0499% (0.02 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG3 LYS+ 55 21.79 +/- 4.40 0.512% * 0.0296% (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 = 0.332, support = 1.17, residual support = 2.96: HB THR 106 - HG3 LYS+ 108 7.83 +/- 2.19 17.477% * 34.7973% (0.23 1.00 1.38 5.65) = 48.610% kept HA VAL 105 - HG3 LYS+ 108 8.75 +/- 2.08 11.719% * 49.8651% (0.45 1.00 1.02 0.37) = 46.706% kept HA ARG+ 53 - HG3 LYS+ 55 7.40 +/- 1.68 19.751% * 1.4858% (0.02 1.00 0.57 1.68) = 2.346% kept HA ASN 89 - HG3 LYS+ 55 17.44 +/- 5.68 3.307% * 2.5044% (0.06 1.00 0.36 0.02) = 0.662% kept T HA LYS+ 44 - HG3 LYS+ 108 22.87 +/- 3.84 0.824% * 6.9699% (0.32 10.00 0.02 0.02) = 0.459% kept HA ALA 70 - HG3 LYS+ 108 17.15 +/- 4.54 5.052% * 0.9970% (0.46 1.00 0.02 0.02) = 0.403% kept HA ASN 89 - HG3 LYS+ 108 12.85 +/- 1.64 3.241% * 1.0282% (0.48 1.00 0.02 0.02) = 0.266% kept HA LYS+ 44 - HG3 LYS+ 55 14.45 +/- 3.86 5.494% * 0.4515% (0.04 1.00 0.10 0.02) = 0.198% kept HA THR 46 - HG3 LYS+ 108 24.20 +/- 5.69 1.615% * 0.7502% (0.35 1.00 0.02 0.02) = 0.097% HA THR 46 - HG3 LYS+ 55 12.97 +/- 4.38 11.012% * 0.1015% (0.05 1.00 0.02 0.02) = 0.089% HA ARG+ 53 - HG3 LYS+ 108 26.55 +/- 7.90 2.147% * 0.3877% (0.18 1.00 0.02 0.02) = 0.067% HA LYS+ 63 - HG3 LYS+ 55 13.12 +/- 5.28 12.834% * 0.0389% (0.02 1.00 0.02 0.02) = 0.040% HA VAL 105 - HG3 LYS+ 55 19.35 +/- 6.47 2.456% * 0.1322% (0.06 1.00 0.02 0.02) = 0.026% HA LYS+ 63 - HG3 LYS+ 108 25.70 +/- 4.43 0.567% * 0.2872% (0.13 1.00 0.02 0.02) = 0.013% HA ALA 70 - HG3 LYS+ 55 20.61 +/- 4.52 0.957% * 0.1349% (0.06 1.00 0.02 0.02) = 0.010% HB THR 106 - HG3 LYS+ 55 21.69 +/- 6.43 1.548% * 0.0680% (0.03 1.00 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 4 structures by 0.67 A, kept. Peak 3465 (2.23, 1.46, 27.63 ppm): 26 chemical-shift based assignments, quality = 0.118, support = 3.74, residual support = 17.7: HG3 GLU- 75 - HG LEU 74 6.77 +/- 1.03 14.309% * 48.9802% (0.11 4.91 24.80) = 71.015% kept HG3 GLU- 18 - HG LEU 90 11.05 +/- 5.43 8.205% * 11.6705% (0.23 0.55 0.23) = 9.702% kept HG3 GLU- 18 - HG LEU 74 10.95 +/- 3.05 6.374% * 12.7736% (0.08 1.66 0.78) = 8.249% kept HG3 MET 118 - HG LEU 74 14.26 +/- 4.53 4.786% * 6.0212% (0.10 0.67 0.02) = 2.920% kept HB VAL 80 - HG LEU 90 14.78 +/- 4.32 5.819% * 4.5056% (0.13 0.40 0.46) = 2.657% kept HB VAL 80 - HG LEU 74 10.90 +/- 2.09 5.540% * 3.4908% (0.05 0.84 0.17) = 1.960% kept HA1 GLY 58 - HG LEU 74 12.69 +/- 3.72 5.078% * 2.8805% (0.04 0.75 0.99) = 1.482% kept HA1 GLY 58 - HG LEU 90 18.10 +/- 5.28 1.573% * 2.6204% (0.12 0.25 0.02) = 0.418% kept HG3 GLU- 107 - HG LEU 74 14.67 +/- 2.35 1.930% * 1.1287% (0.08 0.15 0.02) = 0.221% kept HG3 GLU- 107 - HG LEU 90 14.73 +/- 4.05 3.799% * 0.4022% (0.22 0.02 0.02) = 0.155% kept HG3 MET 126 - HG LEU 90 23.14 +/- 8.91 5.107% * 0.2696% (0.15 0.02 0.02) = 0.140% kept HG2 GLU- 56 - HG LEU 90 20.59 +/- 7.19 3.048% * 0.4435% (0.24 0.02 0.02) = 0.137% kept HG3 GLU- 75 - HG LEU 90 15.92 +/- 4.01 2.426% * 0.5490% (0.30 0.02 0.02) = 0.135% kept HG3 GLU- 109 - HG LEU 90 15.01 +/- 4.13 4.209% * 0.3136% (0.17 0.02 0.02) = 0.134% kept HG3 MET 118 - HG LEU 90 15.76 +/- 3.65 2.655% * 0.4968% (0.27 0.02 0.02) = 0.134% kept HG3 GLU- 10 - HG LEU 74 18.91 +/- 3.35 0.887% * 1.2206% (0.09 0.15 0.02) = 0.110% kept HB2 GLU- 50 - HG LEU 90 19.27 +/- 4.78 2.021% * 0.3805% (0.21 0.02 0.02) = 0.078% HG3 GLU- 10 - HG LEU 90 20.80 +/- 6.75 1.434% * 0.4627% (0.25 0.02 0.02) = 0.067% HG3 GLU- 54 - HG LEU 90 20.35 +/- 7.06 5.281% * 0.1096% (0.06 0.02 0.02) = 0.059% HB2 GLU- 50 - HG LEU 74 13.75 +/- 3.47 3.588% * 0.1383% (0.08 0.02 0.02) = 0.050% HB3 PRO 52 - HG LEU 90 22.66 +/- 6.29 0.875% * 0.5346% (0.29 0.02 0.02) = 0.047% HG2 GLU- 56 - HG LEU 74 16.44 +/- 4.82 2.505% * 0.1612% (0.09 0.02 0.02) = 0.041% HG3 GLU- 109 - HG LEU 74 15.10 +/- 3.21 2.712% * 0.1140% (0.06 0.02 0.02) = 0.031% HB3 PRO 52 - HG LEU 74 18.82 +/- 3.59 1.362% * 0.1943% (0.11 0.02 0.02) = 0.027% HG3 MET 126 - HG LEU 74 17.88 +/- 8.55 2.392% * 0.0980% (0.05 0.02 0.02) = 0.024% HG3 GLU- 54 - HG LEU 74 16.70 +/- 4.25 2.086% * 0.0398% (0.02 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.38 A, kept. Peak 3466 (2.23, 1.68, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.407, support = 0.665, residual support = 0.221: HB VAL 80 - HG3 ARG+ 84 5.79 +/- 2.38 34.224% * 18.3376% (0.18 0.93 0.46) = 41.241% kept HG3 GLU- 75 - HG3 ARG+ 84 10.61 +/- 3.01 11.504% * 41.6700% (0.59 0.64 0.02) = 31.501% kept HG3 GLU- 107 - HG3 ARG+ 84 12.56 +/- 5.59 17.628% * 19.9943% (0.55 0.33 0.11) = 23.161% kept HG3 GLU- 18 - HG3 ARG+ 84 16.23 +/- 4.21 2.651% * 10.9467% (0.57 0.17 0.02) = 1.907% kept HG3 MET 118 - HG3 ARG+ 84 14.04 +/- 5.66 8.253% * 1.3855% (0.62 0.02 0.02) = 0.751% kept HG3 GLU- 10 - HG3 ARG+ 84 25.15 +/- 5.59 5.508% * 0.9710% (0.44 0.02 0.02) = 0.351% kept HG3 GLU- 109 - HG3 ARG+ 84 14.89 +/- 4.28 3.328% * 1.0264% (0.46 0.02 0.02) = 0.224% kept HB2 GLU- 50 - HG3 ARG+ 84 21.28 +/- 4.51 2.490% * 1.1807% (0.53 0.02 0.02) = 0.193% kept HG2 GLU- 56 - HG3 ARG+ 84 23.46 +/- 6.59 3.170% * 0.9144% (0.41 0.02 0.02) = 0.190% kept HB3 PRO 52 - HG3 ARG+ 84 24.70 +/- 5.81 1.744% * 1.4135% (0.64 0.02 0.02) = 0.162% kept HG3 MET 126 - HG3 ARG+ 84 19.44 +/- 5.88 2.078% * 0.9144% (0.41 0.02 0.02) = 0.125% kept HA1 GLY 58 - HG3 ARG+ 84 20.63 +/- 4.48 2.399% * 0.5293% (0.24 0.02 0.02) = 0.083% HB2 LYS+ 113 - HG3 ARG+ 84 15.44 +/- 4.19 3.432% * 0.2797% (0.13 0.02 0.02) = 0.063% HG3 GLU- 54 - HG3 ARG+ 84 23.00 +/- 6.11 1.591% * 0.4363% (0.20 0.02 0.02) = 0.046% Distance limit 5.50 A violated in 1 structures by 0.40 A, kept. Peak 3467 (0.28, 1.63, 27.60 ppm): 2 chemical-shift based assignments, quality = 0.641, support = 0.02, residual support = 0.02: T QD2 LEU 23 - HG12 ILE 101 10.64 +/- 2.48 70.165% * 63.0873% (0.70 10.00 0.02 0.02) = 80.077% kept T QD2 LEU 23 - HG3 ARG+ 84 15.32 +/- 4.29 29.835% * 36.9127% (0.41 10.00 0.02 0.02) = 19.923% kept Distance limit 5.50 A violated in 17 structures by 4.43 A, eliminated. Peak unassigned. Peak 3469 (0.28, 1.46, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.226, support = 0.02, residual support = 0.02: QD2 LEU 23 - HG LEU 90 13.14 +/- 3.61 37.345% * 73.3418% (0.30 0.02 0.02) = 62.119% kept QD2 LEU 23 - HG LEU 74 9.76 +/- 2.32 62.655% * 26.6582% (0.11 0.02 0.02) = 37.881% kept Distance limit 5.50 A violated in 16 structures by 3.53 A, eliminated. Peak unassigned. Peak 3470 (3.99, 0.68, 28.31 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 3.03, residual support = 7.84: HA ASN 89 - HG12 ILE 19 8.76 +/- 3.65 23.047% * 75.2057% (0.77 3.67 9.85) = 79.043% kept HB THR 95 - HG12 ILE 19 9.25 +/- 2.90 19.834% * 13.6607% (0.70 0.74 0.44) = 12.356% kept HA LYS+ 44 - HG12 ILE 19 10.03 +/- 2.67 18.741% * 9.4905% (0.78 0.46 0.02) = 8.111% kept HB THR 39 - HG12 ILE 19 11.28 +/- 2.87 11.940% * 0.3917% (0.74 0.02 0.02) = 0.213% kept HA1 GLY 92 - HG12 ILE 19 11.61 +/- 2.97 8.713% * 0.3714% (0.70 0.02 0.02) = 0.148% kept HB THR 38 - HG12 ILE 19 9.81 +/- 2.12 13.420% * 0.0820% (0.15 0.02 0.02) = 0.050% HB3 SER 77 - HG12 ILE 19 16.43 +/- 2.61 2.336% * 0.3984% (0.75 0.02 0.02) = 0.042% HB3 HIS+ 5 - HG12 ILE 19 19.98 +/- 4.64 1.970% * 0.3997% (0.75 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 3 structures by 0.67 A, kept. Peak 3471 (4.87, 0.68, 28.31 ppm): 4 chemical-shift based assignments, quality = 0.77, support = 4.14, residual support = 28.3: O HA ILE 19 - HG12 ILE 19 3.18 +/- 0.69 58.215% * 92.7662% (0.78 10.0 4.18 28.72) = 98.325% kept HA ASN 89 - HG12 ILE 19 8.76 +/- 3.65 11.595% * 3.0630% (0.14 1.0 3.67 9.85) = 0.647% kept HA SER 69 - HG12 ILE 19 6.98 +/- 2.66 21.604% * 1.5876% (0.68 1.0 0.39 0.14) = 0.624% kept HA THR 95 - HG12 ILE 19 9.08 +/- 2.86 8.587% * 2.5833% (0.68 1.0 0.64 0.44) = 0.404% 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 = 0.11, support = 2.34, residual support = 13.5: HG LEU 74 - HG12 ILE 100 5.70 +/- 2.13 20.606% * 56.6583% (0.09 3.11 15.76) = 65.458% kept QG2 VAL 99 - HG12 ILE 100 5.42 +/- 1.21 19.518% * 27.3713% (0.14 0.98 10.63) = 29.953% kept QG2 VAL 73 - HG12 ILE 100 8.58 +/- 1.96 4.659% * 7.4261% (0.15 0.26 0.02) = 1.940% kept HG13 ILE 68 - HG12 ILE 100 9.27 +/- 3.46 5.519% * 5.9214% (0.12 0.24 0.37) = 1.832% kept QD1 LEU 67 - HG12 ILE 100 10.44 +/- 4.25 11.072% * 0.4392% (0.11 0.02 0.02) = 0.273% kept QG1 VAL 47 - HG12 ILE 100 10.64 +/- 3.96 6.689% * 0.3913% (0.10 0.02 0.02) = 0.147% kept QD1 LEU 17 - HG12 ILE 100 10.98 +/- 4.05 7.986% * 0.2712% (0.07 0.02 0.02) = 0.121% kept QG2 VAL 105 - HG12 ILE 100 10.12 +/- 2.43 3.608% * 0.3669% (0.09 0.02 0.02) = 0.074% QG1 VAL 105 - HG12 ILE 100 11.15 +/- 2.60 4.236% * 0.2487% (0.06 0.02 0.02) = 0.059% QG2 VAL 87 - HG12 ILE 100 13.22 +/- 3.33 1.928% * 0.4623% (0.12 0.02 0.02) = 0.050% QG1 VAL 80 - HG12 ILE 100 11.96 +/- 3.13 5.132% * 0.1508% (0.04 0.02 0.02) = 0.043% QG1 VAL 122 - HG12 ILE 100 14.61 +/- 5.85 4.419% * 0.0933% (0.02 0.02 0.02) = 0.023% HG12 ILE 29 - HG12 ILE 100 10.56 +/- 2.00 3.121% * 0.1059% (0.03 0.02 0.02) = 0.019% QG2 VAL 62 - HG12 ILE 100 12.95 +/- 3.46 1.506% * 0.0933% (0.02 0.02 0.02) = 0.008% 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 = 0.0961, support = 2.18, residual support = 9.91: HG LEU 74 - HG12 ILE 100 5.70 +/- 2.13 30.098% * 47.1425% (0.07 3.11 15.76) = 59.646% kept HD3 LYS+ 20 - HG12 ILE 100 6.81 +/- 3.33 21.575% * 30.1733% (0.15 0.96 1.27) = 27.366% kept HB3 LYS+ 20 - HG12 ILE 100 7.36 +/- 3.10 15.769% * 10.7502% (0.08 0.62 1.27) = 7.126% kept HB2 LYS+ 20 - HG12 ILE 100 6.93 +/- 2.74 13.188% * 10.0723% (0.13 0.36 1.27) = 5.584% kept QG2 THR 39 - HG12 ILE 100 14.01 +/- 3.60 5.081% * 0.5055% (0.12 0.02 0.02) = 0.108% kept HG2 LYS+ 78 - HG12 ILE 100 15.30 +/- 2.99 4.343% * 0.3745% (0.09 0.02 0.02) = 0.068% QB ALA 42 - HG12 ILE 100 12.80 +/- 3.68 3.652% * 0.3220% (0.08 0.02 0.02) = 0.049% QG2 THR 38 - HG12 ILE 100 13.29 +/- 3.29 2.437% * 0.2719% (0.06 0.02 0.02) = 0.028% QB ALA 91 - HG12 ILE 100 12.06 +/- 2.75 2.921% * 0.1158% (0.03 0.02 0.02) = 0.014% QB ALA 37 - HG12 ILE 100 17.82 +/- 3.10 0.937% * 0.2719% (0.06 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 2 structures by 0.38 A, kept. Peak 3475 (4.17, 1.38, 28.44 ppm): 7 chemical-shift based assignments, quality = 0.509, support = 4.05, residual support = 9.34: HA ASN 89 - HG13 ILE 19 8.58 +/- 3.61 30.126% * 92.6211% (0.53 4.24 9.85) = 94.782% kept HA LYS+ 44 - HG13 ILE 19 9.66 +/- 2.94 24.625% * 4.6124% (0.19 0.58 0.02) = 3.858% kept HB2 SER 88 - HG13 ILE 19 10.88 +/- 3.75 16.672% * 2.2425% (0.10 0.57 0.21) = 1.270% kept HA VAL 73 - HG13 ILE 19 8.86 +/- 2.11 21.135% * 0.0675% (0.08 0.02 0.02) = 0.048% HA MET 126 - HG13 ILE 19 20.16 +/- 7.19 2.823% * 0.2559% (0.31 0.02 0.21) = 0.025% HA GLU- 64 - HG13 ILE 19 15.95 +/- 2.04 2.682% * 0.1395% (0.17 0.02 0.02) = 0.013% HA ASP- 82 - HG13 ILE 19 17.62 +/- 2.81 1.938% * 0.0612% (0.07 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 3 structures by 0.71 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 = 0.149, support = 1.89, residual support = 0.559: HA ASN 89 - HG3 ARG+ 84 10.62 +/- 1.58 60.251% * 90.5085% (0.14 1.93 0.57) = 97.818% kept HA LEU 23 - HG3 ARG+ 84 18.54 +/- 5.66 23.693% * 2.8953% (0.44 0.02 0.02) = 1.230% kept HD3 ARG+ 53 - HG3 ARG+ 84 22.91 +/- 5.59 8.802% * 3.3751% (0.51 0.02 0.02) = 0.533% kept HE3 LYS+ 63 - HG3 ARG+ 84 27.15 +/- 4.13 7.254% * 3.2212% (0.49 0.02 0.02) = 0.419% kept Distance limit 5.50 A violated in 19 structures by 4.69 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 = 0.198, support = 0.02, residual support = 0.0275: HB3 HIS+ 98 - HG LEU 17 14.11 +/- 4.04 15.539% * 14.6441% (0.22 0.02 0.02) = 19.633% kept HE3 LYS+ 72 - HG LEU 17 14.02 +/- 3.04 12.856% * 15.9699% (0.24 0.02 0.02) = 17.715% kept HE3 LYS+ 108 - HG LEU 17 17.14 +/- 5.16 12.562% * 16.2925% (0.24 0.02 0.02) = 17.658% kept HD3 PRO 35 - HG LEU 17 11.55 +/- 3.04 23.699% * 7.5688% (0.11 0.02 0.02) = 15.477% kept HE3 LYS+ 117 - HG LEU 17 20.05 +/- 5.63 6.830% * 16.2925% (0.24 0.02 0.02) = 9.601% kept HD2 ARG+ 53 - HG LEU 17 18.57 +/- 4.42 9.118% * 10.2396% (0.15 0.02 0.02) = 8.056% kept HE3 LYS+ 81 - HG LEU 17 21.88 +/- 4.56 5.158% * 14.6441% (0.22 0.02 0.02) = 6.518% kept HA1 GLY 58 - HG LEU 17 15.74 +/- 5.31 14.238% * 4.3486% (0.06 0.02 0.16) = 5.342% kept Distance limit 5.50 A violated in 18 structures by 3.07 A, eliminated. Peak unassigned. Peak 3480 (4.55, 1.56, 27.31 ppm): 7 chemical-shift based assignments, quality = 0.246, support = 4.04, residual support = 66.7: O HA LEU 17 - HG LEU 17 3.60 +/- 0.43 61.845% * 85.9432% (0.25 10.0 4.00 68.76) = 96.504% kept HA ASN 89 - HG LEU 17 9.16 +/- 5.84 14.123% * 12.7686% (0.14 1.0 5.50 11.55) = 3.274% kept HA VAL 73 - HG LEU 17 11.29 +/- 4.55 10.799% * 1.0597% (0.05 1.0 1.18 0.14) = 0.208% kept HA GLU- 10 - HG LEU 17 13.02 +/- 4.17 8.072% * 0.0772% (0.22 1.0 0.02 0.02) = 0.011% HA LYS+ 72 - HG LEU 17 12.26 +/- 4.20 3.820% * 0.0239% (0.07 1.0 0.02 0.02) = 0.002% HA THR 79 - HG LEU 17 19.35 +/- 3.88 0.633% * 0.0854% (0.25 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HG LEU 17 20.13 +/- 4.58 0.707% * 0.0419% (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 = 0.0687, support = 3.9, residual support = 5.15: HA ASN 89 - HG3 PRO 86 5.96 +/- 1.62 31.344% * 84.7124% (0.07 4.05 5.19) = 91.412% kept HA ASN 89 - HG2 PRO 86 6.63 +/- 1.65 23.053% * 9.6342% (0.01 2.55 5.19) = 7.646% kept HA THR 95 - HG3 PRO 86 13.57 +/- 3.79 11.785% * 1.2926% (0.22 0.02 0.02) = 0.524% kept HA ILE 19 - HG3 PRO 86 11.81 +/- 4.08 8.695% * 0.5314% (0.09 0.02 0.02) = 0.159% kept HA THR 95 - HG2 PRO 86 13.87 +/- 3.79 8.953% * 0.2335% (0.04 0.02 0.02) = 0.072% HA ILE 19 - HG3 ARG+ 53 17.13 +/- 3.26 2.102% * 0.6216% (0.11 0.02 0.02) = 0.045% HA THR 95 - HG3 ARG+ 53 21.76 +/- 3.83 0.785% * 1.5119% (0.26 0.02 0.02) = 0.041% HA ASN 89 - HG3 ARG+ 53 18.28 +/- 4.30 1.798% * 0.4893% (0.08 0.02 0.02) = 0.030% HA MET 97 - HG3 PRO 86 16.04 +/- 3.41 2.054% * 0.3732% (0.06 0.02 0.02) = 0.026% HA ILE 19 - HG2 PRO 86 12.36 +/- 3.97 6.422% * 0.0960% (0.02 0.02 0.02) = 0.021% HA MET 97 - HG3 ARG+ 53 19.62 +/- 4.53 1.222% * 0.4365% (0.08 0.02 0.02) = 0.018% HA MET 97 - HG2 PRO 86 16.48 +/- 3.37 1.786% * 0.0674% (0.01 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 1 structures by 0.27 A, kept. Peak 3482 (3.50, 0.81, 27.87 ppm): 8 chemical-shift based assignments, quality = 0.859, support = 0.665, residual support = 1.95: HB3 SER 69 - QD2 LEU 67 4.57 +/- 1.14 35.742% * 56.2771% (0.96 0.75 0.51) = 75.357% kept HA1 GLY 30 - QD2 LEU 67 7.10 +/- 2.12 15.748% * 19.9261% (0.72 0.35 0.02) = 11.756% kept HA ILE 48 - QD2 LEU 67 7.22 +/- 2.46 17.708% * 15.4697% (0.40 0.49 15.26) = 10.263% kept HA ASN 89 - QD2 LEU 67 10.91 +/- 2.65 9.229% * 6.4694% (0.45 0.18 0.02) = 2.237% kept HA ASN 89 - HG12 ILE 100 11.19 +/- 2.85 5.525% * 1.4802% (0.02 0.83 0.13) = 0.306% kept HB3 SER 69 - HG12 ILE 100 12.84 +/- 4.15 5.983% * 0.2885% (0.05 0.08 0.02) = 0.065% HA1 GLY 30 - HG12 ILE 100 9.89 +/- 3.18 5.498% * 0.0571% (0.04 0.02 0.02) = 0.012% HA ILE 48 - HG12 ILE 100 11.85 +/- 4.06 4.567% * 0.0319% (0.02 0.02 0.02) = 0.005% 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 = 4.86, residual support = 47.6: HA LEU 67 - QD2 LEU 67 3.39 +/- 0.67 78.898% * 99.9791% (0.48 4.86 47.59) = 99.994% kept HA LEU 67 - HG12 ILE 100 10.76 +/- 4.68 21.102% * 0.0209% (0.02 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3484 (7.05, 0.81, 27.87 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 0.764, residual support = 1.27: QE PHE 21 - QD2 LEU 67 6.87 +/- 3.33 30.659% * 91.3908% (0.64 0.79 1.31) = 96.298% kept QD TYR 83 - QD2 LEU 67 11.82 +/- 3.76 15.765% * 3.5644% (0.99 0.02 0.02) = 1.931% kept HE21 GLN 16 - QD2 LEU 67 11.97 +/- 2.86 7.362% * 3.5407% (0.98 0.02 0.02) = 0.896% kept QE PHE 21 - HG12 ILE 100 9.28 +/- 2.80 17.768% * 1.1440% (0.03 0.20 0.02) = 0.699% kept QD TYR 83 - HG12 ILE 100 8.97 +/- 2.61 19.372% * 0.1806% (0.05 0.02 0.02) = 0.120% kept HE21 GLN 16 - HG12 ILE 100 13.10 +/- 5.38 9.075% * 0.1794% (0.05 0.02 0.02) = 0.056% Distance limit 5.50 A violated in 1 structures by 0.32 A, kept. Peak 3485 (7.93, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.362, support = 0.02, residual support = 0.02: HN LYS+ 72 - QD2 LEU 67 8.28 +/- 1.97 62.793% * 95.1766% (0.37 0.02 0.02) = 97.085% kept HN LYS+ 72 - HG12 ILE 100 10.92 +/- 3.02 37.207% * 4.8234% (0.02 0.02 0.02) = 2.915% kept Distance limit 5.50 A violated in 12 structures by 2.06 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3486 (8.27, 0.81, 27.87 ppm): 24 chemical-shift based assignments, quality = 0.206, support = 5.2, residual support = 46.6: HN LEU 67 - QD2 LEU 67 3.22 +/- 0.97 42.506% * 76.6374% (0.20 5.30 47.59) = 97.969% kept HN ASN 89 - QD2 LEU 67 11.80 +/- 2.74 3.531% * 15.4527% (0.76 0.28 0.02) = 1.641% kept HN GLN 16 - QD2 LEU 67 12.81 +/- 2.29 2.492% * 1.4478% (0.98 0.02 0.02) = 0.109% kept HN ASP- 28 - QD2 LEU 67 11.05 +/- 2.23 5.116% * 0.5482% (0.37 0.02 0.02) = 0.084% HN THR 106 - QD2 LEU 67 13.23 +/- 2.94 1.517% * 1.0607% (0.72 0.02 0.02) = 0.048% HN ASP- 115 - QD2 LEU 67 14.09 +/- 3.02 0.996% * 1.1696% (0.80 0.02 0.02) = 0.035% HN HIS+ 7 - QD2 LEU 67 16.82 +/- 3.67 0.665% * 1.4574% (0.99 0.02 0.02) = 0.029% HN HIS+ 8 - QD2 LEU 67 16.48 +/- 3.59 0.680% * 0.6005% (0.41 0.02 0.02) = 0.012% HN MET 118 - QD2 LEU 67 14.65 +/- 3.60 1.581% * 0.2558% (0.17 0.02 0.02) = 0.012% HN GLN 16 - HG12 ILE 100 12.96 +/- 5.04 5.328% * 0.0734% (0.05 0.02 0.02) = 0.012% HN GLU- 12 - QD2 LEU 67 16.48 +/- 3.54 0.799% * 0.4061% (0.28 0.02 0.02) = 0.010% HN ASP- 28 - HG12 ILE 100 10.25 +/- 3.21 8.530% * 0.0278% (0.02 0.02 0.31) = 0.007% HN LEU 9 - QD2 LEU 67 15.60 +/- 4.31 1.034% * 0.2254% (0.15 0.02 0.02) = 0.007% HN LYS+ 81 - QD2 LEU 67 17.53 +/- 4.09 0.767% * 0.2891% (0.20 0.02 0.02) = 0.007% HN LEU 67 - HG12 ILE 100 11.70 +/- 4.73 10.521% * 0.0146% (0.01 0.02 0.02) = 0.005% HN ASN 89 - HG12 ILE 100 12.39 +/- 3.10 2.191% * 0.0566% (0.04 0.02 0.13) = 0.004% HN ASP- 115 - HG12 ILE 100 15.30 +/- 5.94 1.508% * 0.0593% (0.04 0.02 0.13) = 0.003% HN MET 118 - HG12 ILE 100 15.15 +/- 7.12 5.141% * 0.0130% (0.01 0.02 0.02) = 0.002% HN THR 106 - HG12 ILE 100 13.71 +/- 2.95 0.854% * 0.0538% (0.04 0.02 0.02) = 0.001% HN HIS+ 7 - HG12 ILE 100 19.25 +/- 4.55 0.550% * 0.0739% (0.05 0.02 0.02) = 0.001% HN GLU- 12 - HG12 ILE 100 17.54 +/- 5.13 1.266% * 0.0206% (0.01 0.02 0.02) = 0.001% HN LYS+ 81 - HG12 ILE 100 15.53 +/- 3.62 1.328% * 0.0146% (0.01 0.02 0.02) = 0.001% HN HIS+ 8 - HG12 ILE 100 18.81 +/- 4.14 0.462% * 0.0304% (0.02 0.02 0.02) = 0.000% HN LEU 9 - HG12 ILE 100 17.69 +/- 3.89 0.638% * 0.0114% (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): 24 chemical-shift based assignments, quality = 0.127, support = 2.4, residual support = 5.49: T HA LYS+ 44 - QD1 LEU 67 4.58 +/- 1.50 24.088% * 19.6155% (0.07 10.00 1.86 1.72) = 40.248% kept T HA LYS+ 44 - HG13 ILE 68 7.62 +/- 2.03 9.812% * 46.2732% (0.15 10.00 3.38 10.22) = 38.676% kept HA LYS+ 44 - HG12 ILE 68 7.32 +/- 2.11 12.019% * 7.8267% (0.14 1.00 3.56 10.22) = 8.013% kept T HA GLU- 64 - QD1 LEU 67 6.79 +/- 1.38 12.418% * 4.7549% (0.15 10.00 0.21 0.02) = 5.030% kept HA ASN 89 - HG13 ILE 68 9.73 +/- 3.14 5.758% * 5.6090% (0.46 1.00 0.79 0.50) = 2.751% kept HA ASN 89 - HG12 ILE 68 10.08 +/- 2.84 4.449% * 4.4838% (0.43 1.00 0.66 0.50) = 1.699% kept T HA VAL 73 - HG13 ILE 68 9.06 +/- 1.71 4.357% * 3.8952% (0.09 10.00 0.29 0.02) = 1.446% kept T HA VAL 73 - HG12 ILE 68 9.36 +/- 2.05 5.026% * 3.0432% (0.08 10.00 0.24 0.02) = 1.303% kept HA ASN 89 - QD1 LEU 67 11.80 +/- 2.39 3.029% * 1.4587% (0.21 1.00 0.45 0.02) = 0.376% kept T HA VAL 73 - QD1 LEU 67 11.34 +/- 2.75 3.649% * 0.9417% (0.04 10.00 0.16 0.02) = 0.293% kept T HA GLU- 64 - HG13 ILE 68 14.49 +/- 1.11 0.812% * 1.0172% (0.33 10.00 0.02 0.02) = 0.070% HA MET 126 - QD1 LEU 67 18.32 +/- 8.50 5.681% * 0.0621% (0.20 1.00 0.02 0.02) = 0.030% T HA GLU- 109 - HG13 ILE 68 16.54 +/- 3.10 0.828% * 0.2931% (0.09 10.00 0.02 0.02) = 0.021% HA MET 126 - HG13 ILE 68 20.08 +/- 7.96 0.774% * 0.1367% (0.44 1.00 0.02 0.02) = 0.009% T HA GLU- 109 - QD1 LEU 67 16.86 +/- 3.18 0.718% * 0.1332% (0.04 10.00 0.02 0.02) = 0.008% HA GLU- 64 - HG12 ILE 68 14.25 +/- 1.05 0.872% * 0.0966% (0.31 1.00 0.02 0.02) = 0.007% HA MET 126 - HG12 ILE 68 20.23 +/- 7.85 0.637% * 0.1299% (0.42 1.00 0.02 0.02) = 0.007% HA ASP- 82 - HG12 ILE 68 17.53 +/- 3.35 0.503% * 0.0578% (0.19 1.00 0.02 0.02) = 0.002% HA ASP- 82 - HG13 ILE 68 17.62 +/- 2.94 0.441% * 0.0609% (0.20 1.00 0.02 0.02) = 0.002% HA GLU- 109 - HG12 ILE 68 16.82 +/- 3.11 0.733% * 0.0278% (0.09 1.00 0.02 0.02) = 0.002% HB3 HIS+ 14 - HG13 ILE 68 15.05 +/- 2.35 0.857% * 0.0228% (0.07 1.00 0.02 0.02) = 0.002% HB3 HIS+ 14 - HG12 ILE 68 15.22 +/- 2.57 0.868% * 0.0217% (0.07 1.00 0.02 0.02) = 0.002% HA ASP- 82 - QD1 LEU 67 17.68 +/- 4.02 0.681% * 0.0277% (0.09 1.00 0.02 0.02) = 0.002% HB3 HIS+ 14 - QD1 LEU 67 15.91 +/- 2.95 0.989% * 0.0104% (0.03 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 = 0.38, support = 5.18, residual support = 40.6: HN ILE 68 - HG12 ILE 68 3.81 +/- 0.79 34.573% * 38.1413% (0.41 5.00 41.38) = 42.925% kept HN ILE 68 - HG13 ILE 68 4.06 +/- 0.63 26.996% * 46.5082% (0.43 5.79 41.38) = 40.870% kept HN ILE 68 - QD1 LEU 67 3.84 +/- 0.69 33.141% * 15.0058% (0.19 4.11 36.42) = 16.188% kept HN ASP- 36 - QD1 LEU 67 12.30 +/- 3.54 3.087% * 0.0652% (0.17 0.02 0.02) = 0.007% HN ASP- 36 - HG13 ILE 68 12.53 +/- 1.93 1.219% * 0.1434% (0.38 0.02 0.02) = 0.006% HN ASP- 36 - HG12 ILE 68 13.28 +/- 1.74 0.984% * 0.1362% (0.36 0.02 0.02) = 0.004% 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 = 3.32, residual support = 9.27: HN ILE 68 - HG13 ILE 19 6.27 +/- 1.62 80.836% * 99.4655% (0.46 3.32 9.28) = 99.873% kept HN ASP- 36 - HG13 ILE 19 11.96 +/- 1.89 19.164% * 0.5345% (0.41 0.02 0.02) = 0.127% kept Distance limit 5.50 A violated in 5 structures by 1.01 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 = 4.22, residual support = 35.7: HN ARG+ 84 - HG3 ARG+ 84 2.19 +/- 0.68 86.980% * 96.8544% (0.89 4.22 35.67) = 99.970% kept HZ2 TRP 51 - HG3 ARG+ 84 19.73 +/- 4.73 1.317% * 0.4437% (0.86 0.02 0.02) = 0.007% HN ARG+ 84 - HG12 ILE 101 10.47 +/- 2.91 3.239% * 0.1246% (0.24 0.02 0.02) = 0.005% QE PHE 34 - HG3 ARG+ 84 16.58 +/- 2.98 0.555% * 0.4437% (0.86 0.02 0.02) = 0.003% QD PHE 34 - HG3 ARG+ 84 17.89 +/- 3.06 0.405% * 0.4936% (0.96 0.02 0.02) = 0.002% HZ PHE 34 - HG3 ARG+ 84 18.14 +/- 3.32 0.450% * 0.4437% (0.86 0.02 0.02) = 0.002% QE PHE 34 - HG12 ILE 101 11.49 +/- 2.64 1.604% * 0.1205% (0.23 0.02 0.02) = 0.002% HZ2 TRP 51 - HG12 ILE 101 13.61 +/- 3.45 1.444% * 0.1205% (0.23 0.02 0.02) = 0.002% HZ PHE 34 - HG12 ILE 101 12.36 +/- 2.87 1.248% * 0.1205% (0.23 0.02 0.02) = 0.002% QD PHE 34 - HG12 ILE 101 13.04 +/- 2.76 1.034% * 0.1341% (0.26 0.02 0.02) = 0.002% HN VAL 47 - HG3 ARG+ 84 21.23 +/- 4.04 0.291% * 0.4722% (0.92 0.02 0.02) = 0.002% HN VAL 47 - HG12 ILE 101 15.17 +/- 3.13 0.485% * 0.1282% (0.25 0.02 0.02) = 0.001% HN ILE 48 - HG3 ARG+ 84 20.53 +/- 3.75 0.322% * 0.0789% (0.15 0.02 0.02) = 0.000% HN ILE 48 - HG12 ILE 101 14.22 +/- 3.06 0.627% * 0.0214% (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 = 0.73, support = 0.02, residual support = 0.0973: HN ILE 29 - HG LEU 17 11.52 +/- 2.87 59.853% * 67.0156% (0.84 0.02 0.12) = 75.180% kept HN LEU 23 - HG LEU 17 13.49 +/- 2.72 40.147% * 32.9844% (0.41 0.02 0.02) = 24.820% kept Distance limit 5.50 A violated in 19 structures by 5.19 A, eliminated. Peak unassigned. Peak 3499 (8.50, 1.58, 27.31 ppm): 3 chemical-shift based assignments, quality = 0.114, support = 5.72, residual support = 38.9: HN GLU- 18 - HG LEU 17 4.55 +/- 0.85 71.070% * 73.7795% (0.10 6.14 42.31) = 91.816% kept HN HIS+ 4 - HG LEU 17 16.76 +/- 6.57 17.916% * 25.8739% (0.23 1.00 0.41) = 8.117% kept HN GLU- 10 - HG LEU 17 13.66 +/- 4.58 11.014% * 0.3465% (0.15 0.02 0.02) = 0.067% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3500 (8.98, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.16, support = 5.66, residual support = 68.7: HN LEU 17 - HG LEU 17 3.75 +/- 0.91 92.788% * 99.7503% (0.16 5.66 68.76) = 99.981% kept HN MET 97 - HG LEU 17 13.04 +/- 3.06 7.212% * 0.2497% (0.11 0.02 0.02) = 0.019% 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 = 0.173, support = 0.02, residual support = 0.02: HN LYS+ 66 - HB3 GLU- 45 10.39 +/- 3.12 32.726% * 40.1429% (0.21 0.02 0.02) = 51.500% kept HN GLU- 54 - HB3 GLU- 45 14.56 +/- 3.20 18.132% * 37.3045% (0.20 0.02 0.02) = 26.517% kept HN LYS+ 66 - HB2 GLU- 45 10.65 +/- 3.53 32.583% * 11.6896% (0.06 0.02 0.02) = 14.931% kept HN GLU- 54 - HB2 GLU- 45 14.56 +/- 2.93 16.559% * 10.8630% (0.06 0.02 0.02) = 7.052% kept Distance limit 5.50 A violated in 16 structures by 3.25 A, eliminated. Peak unassigned. Peak 3503 (4.25, 2.01, 28.93 ppm): 44 chemical-shift based assignments, quality = 0.079, support = 1.76, residual support = 3.94: HA ALA 42 - HB3 GLU- 45 6.45 +/- 2.38 13.089% * 18.6668% (0.06 2.09 5.98) = 33.561% kept HA SER 49 - HB3 GLU- 45 7.74 +/- 2.21 6.874% * 34.3149% (0.14 1.65 2.87) = 32.403% kept HA SER 49 - HB2 GLU- 45 7.64 +/- 2.12 6.626% * 11.5173% (0.04 1.90 2.87) = 10.482% kept HB3 SER 49 - HB3 GLU- 45 7.48 +/- 2.43 6.755% * 9.4817% (0.05 1.33 2.87) = 8.798% kept HA ALA 42 - HB2 GLU- 45 6.74 +/- 1.86 7.518% * 5.7692% (0.02 2.22 5.98) = 5.958% kept HB3 SER 49 - HB2 GLU- 45 7.23 +/- 2.52 9.078% * 2.6131% (0.01 1.25 2.87) = 3.259% kept HD3 PRO 59 - HB3 GLU- 45 12.18 +/- 3.02 3.242% * 6.0787% (0.04 1.08 0.02) = 2.707% kept HA PRO 59 - HB2 GLU- 45 11.53 +/- 3.06 3.357% * 2.5179% (0.06 0.27 0.02) = 1.161% kept HA PRO 59 - HB3 GLU- 45 11.41 +/- 3.06 3.990% * 0.6427% (0.22 0.02 0.02) = 0.352% kept HD3 PRO 59 - HB2 GLU- 45 12.39 +/- 2.75 2.138% * 0.8590% (0.01 0.52 0.02) = 0.252% kept HA GLU- 56 - HB3 GLU- 45 13.84 +/- 3.62 2.562% * 0.4912% (0.17 0.02 0.02) = 0.173% kept HA ASN 89 - HB3 GLU- 45 16.49 +/- 3.77 1.223% * 0.5861% (0.20 0.02 0.02) = 0.098% HA GLU- 18 - HB3 GLU- 45 15.65 +/- 4.14 1.615% * 0.3898% (0.13 0.02 0.02) = 0.086% HA HIS+ 4 - HB3 GLU- 45 19.20 +/- 6.06 0.994% * 0.6080% (0.21 0.02 0.02) = 0.083% HA GLU- 56 - HB2 GLU- 45 13.94 +/- 3.49 3.817% * 0.1430% (0.05 0.02 0.02) = 0.075% HA VAL 65 - HB3 GLU- 45 11.52 +/- 2.97 3.214% * 0.1431% (0.05 0.02 0.02) = 0.063% HA GLU- 54 - HB3 GLU- 45 15.73 +/- 3.44 0.800% * 0.4667% (0.16 0.02 0.02) = 0.051% HA GLU- 18 - HB2 GLU- 45 15.63 +/- 4.36 2.948% * 0.1135% (0.04 0.02 0.02) = 0.046% HA LYS+ 108 - HB3 GLU- 45 23.17 +/- 4.63 0.477% * 0.6413% (0.22 0.02 0.02) = 0.042% HA ASN 89 - HB2 GLU- 45 16.65 +/- 4.03 1.542% * 0.1707% (0.06 0.02 0.02) = 0.036% HA2 GLY 114 - HB3 GLU- 45 20.38 +/- 5.29 0.459% * 0.5575% (0.19 0.02 0.02) = 0.035% HA GLU- 75 - HB3 GLU- 45 18.03 +/- 4.38 0.708% * 0.3382% (0.11 0.02 0.02) = 0.033% HA VAL 73 - HB3 GLU- 45 16.36 +/- 2.93 0.709% * 0.3076% (0.10 0.02 0.02) = 0.030% HA HIS+ 4 - HB2 GLU- 45 18.95 +/- 6.28 0.954% * 0.1770% (0.06 0.02 0.02) = 0.023% HA HIS+ 8 - HB3 GLU- 45 20.43 +/- 4.08 0.300% * 0.5369% (0.18 0.02 0.02) = 0.022% HA VAL 65 - HB2 GLU- 45 11.78 +/- 3.36 3.826% * 0.0417% (0.01 0.02 0.02) = 0.022% HA ALA 91 - HB3 GLU- 45 20.24 +/- 5.56 1.195% * 0.0992% (0.03 0.02 0.02) = 0.016% HA PRO 52 - HB3 GLU- 45 13.74 +/- 2.79 0.975% * 0.1126% (0.04 0.02 0.02) = 0.015% HA GLU- 54 - HB2 GLU- 45 15.70 +/- 3.21 0.717% * 0.1359% (0.05 0.02 0.02) = 0.013% HA LYS+ 110 - HB3 GLU- 45 22.87 +/- 5.92 0.593% * 0.1603% (0.05 0.02 0.02) = 0.013% HA LYS+ 108 - HB2 GLU- 45 23.43 +/- 4.95 0.449% * 0.1867% (0.06 0.02 0.02) = 0.012% HA ARG+ 84 - HB3 GLU- 45 20.81 +/- 4.29 0.475% * 0.1603% (0.05 0.02 0.02) = 0.010% HA GLU- 75 - HB2 GLU- 45 18.25 +/- 4.57 0.726% * 0.0985% (0.03 0.02 0.02) = 0.010% HA2 GLY 114 - HB2 GLU- 45 20.75 +/- 5.41 0.395% * 0.1624% (0.06 0.02 0.02) = 0.009% HA VAL 73 - HB2 GLU- 45 16.60 +/- 3.07 0.713% * 0.0896% (0.03 0.02 0.02) = 0.009% HA SER 85 - HB3 GLU- 45 19.66 +/- 3.75 0.519% * 0.1126% (0.04 0.02 0.02) = 0.008% HA HIS+ 8 - HB2 GLU- 45 20.24 +/- 4.19 0.341% * 0.1563% (0.05 0.02 0.02) = 0.007% HA GLU- 12 - HB3 GLU- 45 21.85 +/- 4.31 0.267% * 0.1272% (0.04 0.02 0.02) = 0.005% HA PRO 52 - HB2 GLU- 45 13.65 +/- 2.61 0.885% * 0.0328% (0.01 0.02 0.02) = 0.004% HA ALA 91 - HB2 GLU- 45 20.42 +/- 5.51 0.937% * 0.0289% (0.01 0.02 0.02) = 0.004% HA LYS+ 110 - HB2 GLU- 45 23.23 +/- 6.06 0.559% * 0.0467% (0.02 0.02 0.02) = 0.004% HA ARG+ 84 - HB2 GLU- 45 21.05 +/- 4.46 0.513% * 0.0467% (0.02 0.02 0.02) = 0.003% HA SER 85 - HB2 GLU- 45 19.83 +/- 3.96 0.616% * 0.0328% (0.01 0.02 0.02) = 0.003% HA GLU- 12 - HB2 GLU- 45 21.70 +/- 4.54 0.309% * 0.0370% (0.01 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. 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): 34 chemical-shift based assignments, quality = 0.0747, support = 0.8, residual support = 1.81: HA VAL 73 - HB2 GLU- 75 6.56 +/- 1.06 15.215% * 12.0939% (0.02 1.22 1.92) = 41.071% kept HA ASN 89 - HB2 GLU- 75 11.25 +/- 1.98 3.533% * 33.6585% (0.06 1.00 0.12) = 26.541% kept HA LYS+ 44 - HD3 LYS+ 63 12.15 +/- 2.40 3.515% * 12.4838% (0.08 0.30 0.02) = 9.794% kept HA GLU- 64 - HD3 LYS+ 63 6.83 +/- 1.17 14.028% * 2.6534% (0.24 0.02 11.87) = 8.308% kept HB3 SER 49 - HD3 LYS+ 63 12.27 +/- 2.84 5.086% * 2.5100% (0.23 0.02 0.02) = 2.849% kept HA ALA 42 - HD3 LYS+ 63 14.55 +/- 3.55 3.792% * 2.2163% (0.20 0.02 0.02) = 1.876% kept HA GLU- 54 - HD3 LYS+ 63 16.24 +/- 5.65 6.612% * 0.7231% (0.07 0.02 0.02) = 1.067% kept HA ASP- 82 - HB2 GLU- 75 10.35 +/- 2.74 6.459% * 0.6764% (0.06 0.02 0.02) = 0.975% kept HA SER 49 - HD3 LYS+ 63 11.71 +/- 2.72 3.968% * 0.9112% (0.08 0.02 0.02) = 0.807% kept HA ASN 89 - HD3 LYS+ 63 21.54 +/- 4.07 1.042% * 3.4478% (0.32 0.02 0.02) = 0.802% kept HA GLU- 109 - HB2 GLU- 75 15.69 +/- 4.36 3.864% * 0.7087% (0.06 0.02 0.02) = 0.611% kept HA MET 126 - HD3 LYS+ 63 28.89 +/-10.26 1.455% * 1.6382% (0.15 0.02 0.02) = 0.532% kept HA ALA 42 - HB2 GLU- 75 19.19 +/- 4.56 5.219% * 0.4337% (0.04 0.02 0.02) = 0.505% kept HA ASP- 82 - HD3 LYS+ 63 27.24 +/- 5.57 0.549% * 3.4566% (0.32 0.02 0.02) = 0.424% kept HA GLU- 12 - HD3 LYS+ 63 26.87 +/- 5.39 0.683% * 2.6534% (0.24 0.02 0.02) = 0.404% kept HA GLU- 12 - HB2 GLU- 75 19.67 +/- 5.21 3.396% * 0.5192% (0.05 0.02 0.02) = 0.394% kept HB3 HIS+ 14 - HD3 LYS+ 63 26.13 +/- 4.52 0.478% * 3.5265% (0.32 0.02 0.02) = 0.376% kept HB3 HIS+ 14 - HB2 GLU- 75 17.13 +/- 5.16 2.243% * 0.6901% (0.06 0.02 0.02) = 0.345% kept HA ALA 11 - HD3 LYS+ 63 26.84 +/- 6.11 0.469% * 3.2771% (0.30 0.02 0.02) = 0.343% kept HA GLU- 109 - HD3 LYS+ 63 26.84 +/- 4.85 0.340% * 3.6218% (0.33 0.02 0.02) = 0.274% kept HA GLU- 18 - HD3 LYS+ 63 21.06 +/- 4.69 0.972% * 1.0160% (0.09 0.02 0.02) = 0.220% kept HA MET 126 - HB2 GLU- 75 17.44 +/- 6.57 2.859% * 0.3206% (0.03 0.02 0.02) = 0.205% kept HA LYS+ 110 - HB2 GLU- 75 16.90 +/- 4.42 1.846% * 0.4626% (0.04 0.02 0.02) = 0.191% kept HA ALA 11 - HB2 GLU- 75 20.47 +/- 5.28 1.320% * 0.6413% (0.06 0.02 0.02) = 0.189% kept HA LYS+ 110 - HD3 LYS+ 63 27.74 +/- 5.52 0.301% * 2.3639% (0.22 0.02 0.02) = 0.159% kept HA VAL 73 - HD3 LYS+ 63 21.62 +/- 3.55 0.667% * 1.0127% (0.09 0.02 0.02) = 0.151% kept HA GLU- 64 - HB2 GLU- 75 20.31 +/- 5.43 1.058% * 0.5192% (0.05 0.02 0.02) = 0.123% kept HB3 SER 49 - HB2 GLU- 75 19.62 +/- 4.53 1.082% * 0.4912% (0.04 0.02 0.02) = 0.119% kept HA GLU- 18 - HB2 GLU- 75 13.36 +/- 3.14 2.550% * 0.1988% (0.02 0.02 0.02) = 0.113% kept HA HIS+ 8 - HD3 LYS+ 63 25.16 +/- 5.85 0.644% * 0.4945% (0.05 0.02 0.02) = 0.071% HA SER 49 - HB2 GLU- 75 18.55 +/- 4.75 1.522% * 0.1783% (0.02 0.02 0.02) = 0.061% HA LYS+ 44 - HB2 GLU- 75 17.06 +/- 3.89 1.330% * 0.1629% (0.01 0.02 0.02) = 0.048% HA GLU- 54 - HB2 GLU- 75 21.21 +/- 4.25 0.864% * 0.1415% (0.01 0.02 0.02) = 0.027% HA HIS+ 8 - HB2 GLU- 75 20.57 +/- 5.53 1.039% * 0.0968% (0.01 0.02 0.02) = 0.022% Distance limit 5.13 A violated in 0 structures by 0.43 A, kept. Not enough quality. Peak unassigned. Peak 3511 (2.25, 1.90, 30.28 ppm): 16 chemical-shift based assignments, quality = 0.0374, support = 3.56, residual support = 36.8: O HG3 GLU- 75 - HB2 GLU- 75 2.81 +/- 0.16 75.357% * 85.6633% (0.04 10.0 3.57 36.94) = 99.600% kept HA1 GLY 58 - HD3 LYS+ 63 12.97 +/- 2.94 1.974% * 10.6571% (0.14 1.0 0.67 0.02) = 0.325% kept HB3 PRO 52 - HD3 LYS+ 63 16.70 +/- 5.21 10.233% * 0.2638% (0.11 1.0 0.02 0.02) = 0.042% HB VAL 80 - HB2 GLU- 75 9.14 +/- 2.45 5.166% * 0.1500% (0.06 1.0 0.02 0.02) = 0.012% HG2 GLU- 56 - HD3 LYS+ 63 15.08 +/- 3.41 1.038% * 0.6707% (0.29 1.0 0.02 0.02) = 0.011% HG3 GLU- 10 - HD3 LYS+ 63 25.22 +/- 6.04 0.188% * 0.6458% (0.28 1.0 0.02 0.02) = 0.002% HB VAL 80 - HD3 LYS+ 63 26.79 +/- 5.92 0.156% * 0.7664% (0.33 1.0 0.02 0.02) = 0.002% HG3 GLU- 75 - HD3 LYS+ 63 23.50 +/- 5.18 0.243% * 0.4378% (0.19 1.0 0.02 0.02) = 0.002% HG2 GLU- 56 - HB2 GLU- 75 20.17 +/- 5.22 0.601% * 0.1312% (0.06 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 GLU- 75 16.45 +/- 4.69 1.003% * 0.0627% (0.03 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HD3 LYS+ 63 21.13 +/- 4.76 0.492% * 0.1193% (0.05 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HB2 GLU- 75 13.81 +/- 3.06 2.141% * 0.0233% (0.01 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HB2 GLU- 75 20.88 +/- 4.64 0.377% * 0.1264% (0.05 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HD3 LYS+ 63 26.52 +/- 5.53 0.173% * 0.1928% (0.08 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HB2 GLU- 75 17.22 +/- 4.73 0.607% * 0.0377% (0.02 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 75 22.73 +/- 4.64 0.250% * 0.0516% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.10 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): 12 chemical-shift based assignments, quality = 0.442, support = 2.54, residual support = 29.5: O HA GLN 102 - HB3 GLN 102 2.60 +/- 0.30 58.766% * 93.2672% (0.45 10.0 2.51 29.80) = 98.419% kept HA ASN 89 - HB3 GLN 102 6.57 +/- 2.10 14.642% * 5.9201% (0.12 1.0 4.85 12.48) = 1.556% kept HA ASN 89 - HB3 GLU- 56 18.08 +/- 6.37 2.726% * 0.1206% (0.10 1.0 0.11 0.02) = 0.006% HA HIS+ 98 - HB3 GLN 102 10.09 +/- 2.15 2.260% * 0.1218% (0.58 1.0 0.02 0.02) = 0.005% HA ASN 89 - HB3 GLN 16 11.25 +/- 3.85 1.611% * 0.1659% (0.02 1.0 0.96 0.02) = 0.005% HA GLN 102 - HB3 GLU- 56 16.39 +/- 5.35 1.709% * 0.0809% (0.39 1.0 0.02 0.02) = 0.002% HA HIS+ 98 - HB3 GLN 16 13.13 +/- 5.65 6.814% * 0.0172% (0.08 1.0 0.02 0.02) = 0.002% HA ALA 33 - HB3 GLN 16 7.95 +/- 3.25 7.584% * 0.0132% (0.06 1.0 0.02 8.68) = 0.002% HA ALA 33 - HB3 GLN 102 14.36 +/- 3.41 0.568% * 0.0933% (0.45 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - HB3 GLU- 56 16.89 +/- 3.98 0.404% * 0.1056% (0.51 1.0 0.02 0.02) = 0.001% HA GLN 102 - HB3 GLN 16 12.12 +/- 3.30 2.548% * 0.0132% (0.06 1.0 0.02 0.02) = 0.001% HA ALA 33 - HB3 GLU- 56 19.30 +/- 4.88 0.368% * 0.0809% (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 3514 (8.50, 2.03, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.0392, support = 4.2, residual support = 30.6: O HN GLU- 18 - HB2 GLU- 18 3.35 +/- 0.67 89.315% * 92.8787% (0.04 10.0 4.21 30.73) = 99.614% kept HN HIS+ 4 - HB2 GLU- 18 17.62 +/- 5.61 4.480% * 6.9843% (0.09 1.0 0.63 0.02) = 0.376% kept HN GLU- 10 - HB2 GLU- 18 15.28 +/- 5.51 6.205% * 0.1370% (0.06 1.0 0.02 0.02) = 0.010% 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 = 3.94, residual support = 22.5: HN SER 41 - HB VAL 40 3.87 +/- 0.41 79.909% * 98.1160% (0.46 3.95 22.48) = 99.892% kept HN LYS+ 120 - HB VAL 40 21.53 +/- 7.47 4.618% * 0.6712% (0.62 0.02 0.02) = 0.039% HN ASN 119 - HB VAL 40 20.65 +/- 7.92 4.762% * 0.4704% (0.44 0.02 0.02) = 0.029% HN ALA 33 - HB VAL 40 11.98 +/- 2.42 6.166% * 0.3603% (0.33 0.02 0.02) = 0.028% HN LYS+ 117 - HB VAL 40 18.93 +/- 6.46 3.809% * 0.2114% (0.20 0.02 0.02) = 0.010% HN SER 77 - HB VAL 40 21.13 +/- 3.76 0.736% * 0.1708% (0.16 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3517 (4.81, 2.03, 31.51 ppm): 7 chemical-shift based assignments, quality = 0.0306, support = 3.47, residual support = 11.2: HA ASN 89 - HB2 GLU- 18 8.56 +/- 5.34 32.601% * 53.2993% (0.02 4.57 15.73) = 70.966% kept HA MET 97 - HB2 GLU- 18 12.07 +/- 3.47 18.169% * 18.0045% (0.06 0.69 0.11) = 13.360% kept HA ASN 15 - HB2 GLU- 18 10.36 +/- 1.63 16.560% * 13.7922% (0.03 1.11 0.25) = 9.328% kept HA LYS+ 113 - HB2 GLU- 18 16.02 +/- 7.02 10.521% * 13.5621% (0.05 0.56 0.02) = 5.827% kept HA GLU- 107 - HB2 GLU- 18 15.32 +/- 5.80 11.507% * 0.8915% (0.09 0.02 0.02) = 0.419% kept HA PRO 116 - HB2 GLU- 18 14.52 +/- 5.45 5.860% * 0.2764% (0.03 0.02 0.02) = 0.066% HA ASP- 115 - HB2 GLU- 18 15.49 +/- 5.54 4.782% * 0.1741% (0.02 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 4 structures by 0.89 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): 3 chemical-shift based assignments, quality = 0.815, support = 5.05, residual support = 21.2: HN LEU 17 - HB2 GLN 16 2.51 +/- 1.01 89.060% * 99.6304% (0.82 5.05 21.20) = 99.978% kept HN MET 97 - HB2 GLN 16 12.34 +/- 3.63 5.150% * 0.3056% (0.63 0.02 0.02) = 0.018% HN ARG+ 22 - HB2 GLN 16 10.92 +/- 3.70 5.790% * 0.0639% (0.13 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3532 (8.37, 1.92, 30.87 ppm): 12 chemical-shift based assignments, quality = 0.617, support = 4.26, residual support = 16.7: HN ALA 103 - HB3 GLN 102 3.16 +/- 0.62 60.496% * 89.7686% (0.62 4.33 17.01) = 98.112% kept HN GLY 71 - HB3 GLN 102 10.32 +/- 4.06 12.665% * 7.9950% (0.64 0.37 0.02) = 1.829% kept HN ALA 103 - HB3 GLU- 56 16.58 +/- 5.73 2.163% * 0.5600% (0.83 0.02 0.02) = 0.022% HN LYS+ 108 - HB3 GLN 102 13.28 +/- 2.37 2.442% * 0.2897% (0.43 0.02 0.02) = 0.013% HN ALA 103 - HB3 GLN 16 11.84 +/- 3.58 9.758% * 0.0340% (0.05 0.02 0.02) = 0.006% HN GLY 71 - HB3 GLN 16 11.93 +/- 3.60 6.188% * 0.0352% (0.05 0.02 0.02) = 0.004% HN GLU- 109 - HB3 GLN 102 14.00 +/- 2.33 1.504% * 0.1328% (0.20 0.02 0.02) = 0.004% HN GLY 71 - HB3 GLU- 56 21.06 +/- 4.13 0.333% * 0.5789% (0.86 0.02 0.02) = 0.003% HN LYS+ 108 - HB3 GLU- 56 24.65 +/- 7.27 0.465% * 0.3915% (0.58 0.02 0.02) = 0.003% HN GLU- 109 - HB3 GLU- 56 24.59 +/- 7.44 0.650% * 0.1795% (0.27 0.02 0.02) = 0.002% HN LYS+ 108 - HB3 GLN 16 18.21 +/- 5.00 1.834% * 0.0238% (0.04 0.02 0.02) = 0.001% HN GLU- 109 - HB3 GLN 16 18.41 +/- 4.73 1.501% * 0.0109% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3533 (8.79, 1.72, 31.20 ppm): 4 chemical-shift based assignments, quality = 0.243, support = 2.28, residual support = 2.18: HN PHE 34 - HB2 GLN 16 8.27 +/- 2.89 43.449% * 92.8033% (0.22 2.37 2.26) = 96.258% kept HN SER 69 - HB2 GLN 16 10.61 +/- 2.30 22.848% * 3.4927% (0.97 0.02 0.02) = 1.905% kept HN THR 95 - HB2 GLN 16 12.02 +/- 3.39 22.404% * 3.1603% (0.88 0.02 0.02) = 1.690% kept HN ASN 57 - HB2 GLN 16 16.87 +/- 4.14 11.299% * 0.5437% (0.15 0.02 0.02) = 0.147% kept Distance limit 5.50 A violated in 12 structures by 1.68 A, kept. Peak 3534 (8.50, 1.77, 31.52 ppm): 8 chemical-shift based assignments, quality = 0.0913, support = 4.88, residual support = 30.7: O HN GLU- 18 - HB3 GLU- 18 3.08 +/- 0.47 70.734% * 95.5647% (0.09 10.0 4.89 30.73) = 99.857% kept HN HIS+ 4 - HB3 GLU- 18 17.68 +/- 5.57 2.255% * 3.5286% (0.14 1.0 0.47 0.02) = 0.118% kept HN GLY 92 - HB3 GLU- 18 9.43 +/- 5.06 18.366% * 0.0296% (0.03 1.0 0.02 0.02) = 0.008% HN GLU- 10 - HB3 GLU- 18 15.20 +/- 5.23 3.353% * 0.1290% (0.12 1.0 0.02 0.02) = 0.006% HN GLU- 10 - HB2 ARG+ 84 24.52 +/- 5.69 0.913% * 0.2380% (0.23 1.0 0.02 0.02) = 0.003% HN GLU- 18 - HB2 ARG+ 84 15.77 +/- 4.68 1.079% * 0.1763% (0.17 1.0 0.02 0.02) = 0.003% HN HIS+ 4 - HB2 ARG+ 84 25.25 +/- 7.35 0.641% * 0.2793% (0.27 1.0 0.02 0.02) = 0.003% HN GLY 92 - HB2 ARG+ 84 11.38 +/- 2.29 2.659% * 0.0545% (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): 12 chemical-shift based assignments, quality = 0.271, support = 1.85, residual support = 5.47: HB3 MET 97 - HB2 HIS+ 98 5.49 +/- 0.85 20.689% * 34.2792% (0.21 2.86 10.51) = 47.594% kept HB3 ARG+ 22 - HB2 HIS+ 98 9.47 +/- 4.47 17.278% * 19.6742% (0.24 1.40 1.93) = 22.812% kept HB2 LEU 67 - HB2 HIS+ 98 10.33 +/- 3.94 12.118% * 18.0599% (0.43 0.73 0.13) = 14.686% kept HB ILE 100 - HB2 HIS+ 98 7.88 +/- 2.06 12.596% * 8.2015% (0.43 0.33 0.02) = 6.933% kept HG LEU 23 - HB2 HIS+ 98 11.66 +/- 5.08 5.040% * 13.9681% (0.44 0.54 0.02) = 4.724% kept HB2 HIS+ 8 - HB2 HIS+ 98 17.28 +/- 6.34 10.289% * 3.0677% (0.11 0.46 0.02) = 2.118% kept HB3 LEU 17 - HB2 HIS+ 98 13.69 +/- 4.35 7.157% * 1.4620% (0.08 0.31 0.02) = 0.702% kept HG12 ILE 101 - HB2 HIS+ 98 9.88 +/- 2.81 11.492% * 0.4939% (0.43 0.02 1.96) = 0.381% kept HG3 LYS+ 78 - HB2 HIS+ 98 17.09 +/- 4.36 1.248% * 0.3461% (0.30 0.02 0.02) = 0.029% HG3 ARG+ 84 - HB2 HIS+ 98 17.93 +/- 3.80 1.003% * 0.1334% (0.11 0.02 0.02) = 0.009% HG2 LYS+ 110 - HB2 HIS+ 98 19.87 +/- 4.25 0.549% * 0.1651% (0.14 0.02 0.02) = 0.006% HG3 LYS+ 110 - HB2 HIS+ 98 19.42 +/- 4.15 0.542% * 0.1488% (0.13 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3538 (1.36, 2.91, 31.92 ppm): 11 chemical-shift based assignments, quality = 0.362, support = 1.4, residual support = 1.16: HG3 ARG+ 22 - HB2 HIS+ 98 9.53 +/- 5.17 19.474% * 28.7135% (0.41 1.58 1.93) = 41.933% kept HG13 ILE 19 - HB2 HIS+ 98 8.92 +/- 3.08 10.782% * 26.8520% (0.40 1.53 1.58) = 21.712% kept HG3 LYS+ 20 - HB2 HIS+ 98 7.99 +/- 3.23 11.612% * 18.5156% (0.28 1.51 0.02) = 16.124% kept HG LEU 74 - HB2 HIS+ 98 8.77 +/- 2.47 13.171% * 11.5348% (0.24 1.08 0.02) = 11.393% kept HB3 LYS+ 20 - HB2 HIS+ 98 8.28 +/- 3.14 7.577% * 9.5411% (0.38 0.56 0.02) = 5.421% kept HB2 LYS+ 20 - HB2 HIS+ 98 8.02 +/- 3.26 12.130% * 3.0814% (0.24 0.29 0.02) = 2.803% kept HB2 LEU 17 - HB2 HIS+ 98 13.42 +/- 4.44 5.374% * 0.7115% (0.16 0.10 0.02) = 0.287% kept QG2 THR 39 - HB2 HIS+ 98 12.05 +/- 3.74 10.646% * 0.2453% (0.28 0.02 0.02) = 0.196% kept QB ALA 91 - HB2 HIS+ 98 13.64 +/- 1.74 1.776% * 0.4009% (0.46 0.02 0.02) = 0.053% HG2 LYS+ 78 - HB2 HIS+ 98 17.50 +/- 4.19 1.833% * 0.3239% (0.37 0.02 0.02) = 0.045% QB ALA 11 - HB2 HIS+ 98 14.86 +/- 5.23 5.625% * 0.0800% (0.09 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 1 structures by 0.30 A, kept. Peak 3539 (0.74, 2.91, 31.92 ppm): 9 chemical-shift based assignments, quality = 0.391, support = 1.39, residual support = 2.01: QD1 ILE 68 - HB2 HIS+ 98 5.83 +/- 2.70 26.028% * 25.9287% (0.38 1.54 3.57) = 44.247% kept QD2 LEU 9 - HB2 HIS+ 98 12.96 +/- 4.89 13.138% * 24.9792% (0.38 1.48 1.07) = 21.517% kept QD1 LEU 9 - HB2 HIS+ 98 12.28 +/- 4.43 9.771% * 28.5245% (0.44 1.47 1.07) = 18.273% kept HG3 LYS+ 66 - HB2 HIS+ 98 11.30 +/- 5.22 12.212% * 14.1048% (0.46 0.70 0.02) = 11.293% kept HG LEU 74 - HB2 HIS+ 98 8.77 +/- 2.47 10.763% * 3.9668% (0.08 1.08 0.02) = 2.799% kept HG12 ILE 100 - HB2 HIS+ 98 7.97 +/- 2.63 12.895% * 2.0056% (0.08 0.57 0.02) = 1.696% kept QG2 VAL 40 - HB2 HIS+ 98 12.09 +/- 3.21 8.007% * 0.2447% (0.28 0.02 0.02) = 0.128% kept QG2 ILE 48 - HB2 HIS+ 98 9.89 +/- 3.18 5.623% * 0.0798% (0.09 0.02 0.02) = 0.029% HG3 LYS+ 44 - HB2 HIS+ 98 13.14 +/- 3.20 1.565% * 0.1659% (0.19 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.03 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): 10 chemical-shift based assignments, quality = 0.509, support = 2.2, residual support = 6.9: HB3 MET 97 - HB3 HIS+ 98 5.64 +/- 0.88 23.741% * 49.6122% (0.53 2.82 10.51) = 61.090% kept HB3 ARG+ 22 - HB3 HIS+ 98 9.47 +/- 4.54 18.020% * 25.9666% (0.56 1.40 1.93) = 24.269% kept HB2 LEU 67 - HB3 HIS+ 98 10.12 +/- 3.84 13.544% * 13.1324% (0.29 1.37 0.13) = 9.225% kept HB2 HIS+ 8 - HB3 HIS+ 98 17.71 +/- 6.16 9.743% * 4.4197% (0.41 0.33 0.02) = 2.233% kept HB ILE 100 - HB3 HIS+ 98 8.06 +/- 1.56 10.479% * 3.1795% (0.29 0.33 0.02) = 1.728% kept HG LEU 23 - HB3 HIS+ 98 11.64 +/- 5.36 8.296% * 3.0433% (0.34 0.27 0.02) = 1.309% kept HG12 ILE 101 - HB3 HIS+ 98 9.92 +/- 2.72 10.885% * 0.1911% (0.29 0.02 1.96) = 0.108% kept HG3 ARG+ 84 - HB3 HIS+ 98 18.06 +/- 3.78 1.178% * 0.2697% (0.41 0.02 0.02) = 0.016% HB3 MET 126 - HB3 HIS+ 98 18.69 +/- 9.52 2.447% * 0.0979% (0.15 0.02 0.02) = 0.012% HG3 LYS+ 78 - HB3 HIS+ 98 17.13 +/- 4.30 1.668% * 0.0874% (0.13 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3542 (1.36, 3.15, 31.92 ppm): 11 chemical-shift based assignments, quality = 0.464, support = 1.05, residual support = 1.18: HG3 ARG+ 22 - HB3 HIS+ 98 9.55 +/- 5.38 19.499% * 35.0763% (0.53 1.34 1.93) = 47.200% kept HG13 ILE 19 - HB3 HIS+ 98 8.91 +/- 3.20 12.139% * 19.9252% (0.52 0.79 1.58) = 16.692% kept HB2 LYS+ 20 - HB3 HIS+ 98 7.87 +/- 3.50 14.603% * 16.3492% (0.31 1.06 0.02) = 16.476% kept HG LEU 74 - HB3 HIS+ 98 8.96 +/- 2.31 12.189% * 11.7117% (0.32 0.76 0.02) = 9.851% kept HB3 LYS+ 20 - HB3 HIS+ 98 8.15 +/- 3.33 7.818% * 10.0062% (0.50 0.41 0.02) = 5.399% kept HG3 LYS+ 20 - HB3 HIS+ 98 7.82 +/- 3.35 10.791% * 5.2165% (0.36 0.29 0.02) = 3.885% kept QG2 THR 39 - HB3 HIS+ 98 11.94 +/- 3.84 10.859% * 0.3541% (0.36 0.02 0.02) = 0.265% kept QB ALA 91 - HB3 HIS+ 98 13.73 +/- 1.74 2.121% * 0.5787% (0.59 0.02 0.02) = 0.085% HG2 LYS+ 78 - HB3 HIS+ 98 17.53 +/- 4.19 2.109% * 0.4675% (0.48 0.02 0.02) = 0.068% HB2 LEU 17 - HB3 HIS+ 98 13.84 +/- 4.24 2.959% * 0.1992% (0.20 0.02 0.02) = 0.041% QB ALA 11 - HB3 HIS+ 98 15.33 +/- 5.14 4.911% * 0.1155% (0.12 0.02 0.02) = 0.039% Distance limit 5.50 A violated in 4 structures by 0.47 A, kept. Peak 3543 (0.74, 3.15, 31.92 ppm): 9 chemical-shift based assignments, quality = 0.503, support = 0.975, residual support = 2.05: QD1 ILE 68 - HB3 HIS+ 98 5.69 +/- 2.80 26.693% * 26.0185% (0.50 1.09 3.57) = 46.672% kept QD2 LEU 9 - HB3 HIS+ 98 13.40 +/- 4.92 11.891% * 24.6422% (0.50 1.04 1.07) = 19.691% kept QD1 LEU 9 - HB3 HIS+ 98 12.78 +/- 4.44 8.793% * 28.1403% (0.58 1.02 1.07) = 16.627% kept HG3 LYS+ 66 - HB3 HIS+ 98 11.12 +/- 5.39 12.822% * 13.7277% (0.60 0.48 0.02) = 11.829% kept HG LEU 74 - HB3 HIS+ 98 8.96 +/- 2.31 11.021% * 3.9415% (0.11 0.76 0.02) = 2.919% kept HG12 ILE 100 - HB3 HIS+ 98 8.09 +/- 2.18 10.394% * 2.8371% (0.10 0.57 0.02) = 1.982% kept QG2 VAL 40 - HB3 HIS+ 98 11.93 +/- 3.25 8.076% * 0.3457% (0.36 0.02 0.02) = 0.188% kept QG2 ILE 48 - HB3 HIS+ 98 9.78 +/- 3.11 8.477% * 0.1128% (0.12 0.02 0.02) = 0.064% HG3 LYS+ 44 - HB3 HIS+ 98 13.00 +/- 3.21 1.833% * 0.2343% (0.25 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 3544 (4.92, 3.15, 31.92 ppm): 4 chemical-shift based assignments, quality = 0.564, support = 3.55, residual support = 30.9: O HA HIS+ 98 - HB3 HIS+ 98 2.62 +/- 0.26 90.042% * 99.8087% (0.56 10.0 3.55 30.87) = 99.991% kept HA ALA 33 - HB3 HIS+ 98 13.79 +/- 3.85 6.082% * 0.0881% (0.50 1.0 0.02 0.02) = 0.006% HA GLN 102 - HB3 HIS+ 98 10.17 +/- 2.19 2.831% * 0.0881% (0.50 1.0 0.02 0.02) = 0.003% HA ASN 89 - HB3 HIS+ 98 13.61 +/- 2.48 1.044% * 0.0151% (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): 8 chemical-shift based assignments, quality = 0.534, support = 3.34, residual support = 16.3: HN VAL 99 - HB3 HIS+ 98 3.38 +/- 0.85 74.229% * 90.5310% (0.53 3.37 16.46) = 99.124% kept HN LEU 9 - HB3 HIS+ 98 16.62 +/- 5.06 9.471% * 4.4762% (0.46 0.20 1.07) = 0.625% kept HN ASN 76 - HB3 HIS+ 98 12.29 +/- 3.71 3.838% * 3.5804% (0.34 0.21 0.02) = 0.203% kept HN ASP- 28 - HB3 HIS+ 98 11.75 +/- 3.65 5.226% * 0.2684% (0.27 0.02 0.02) = 0.021% HN HIS+ 8 - HB3 HIS+ 98 17.82 +/- 5.69 2.777% * 0.2462% (0.25 0.02 0.02) = 0.010% HN GLY 114 - HB3 HIS+ 98 18.14 +/- 5.88 2.017% * 0.2684% (0.27 0.02 0.02) = 0.008% HN ALA 91 - HB3 HIS+ 98 16.35 +/- 2.09 0.963% * 0.5370% (0.53 0.02 0.02) = 0.008% HN ASN 89 - HB3 HIS+ 98 14.90 +/- 2.64 1.479% * 0.0924% (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 = 30.9: O HN HIS+ 98 - HB3 HIS+ 98 2.98 +/- 0.56 100.000% *100.0000% (0.46 10.0 3.49 30.87) = 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 = 3.52, residual support = 30.9: O HA HIS+ 98 - HB2 HIS+ 98 2.70 +/- 0.28 92.044% * 99.8087% (0.44 10.0 3.52 30.87) = 99.993% kept HA GLN 102 - HB2 HIS+ 98 10.27 +/- 2.27 4.326% * 0.0881% (0.38 1.0 0.02 0.02) = 0.004% HA ALA 33 - HB2 HIS+ 98 13.64 +/- 4.00 2.358% * 0.0881% (0.38 1.0 0.02 0.02) = 0.002% HA ASN 89 - HB2 HIS+ 98 13.60 +/- 2.51 1.271% * 0.0151% (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): 8 chemical-shift based assignments, quality = 0.41, support = 3.26, residual support = 15.9: HN VAL 99 - HB2 HIS+ 98 3.39 +/- 0.86 69.486% * 79.5206% (0.41 3.36 16.46) = 96.345% kept HN LEU 9 - HB2 HIS+ 98 16.00 +/- 5.32 14.507% * 12.8499% (0.35 0.64 1.07) = 3.250% kept HN HIS+ 8 - HB2 HIS+ 98 17.43 +/- 5.81 3.484% * 3.4504% (0.19 0.32 0.02) = 0.210% kept HN ASN 76 - HB2 HIS+ 98 12.14 +/- 3.53 2.810% * 3.1522% (0.26 0.21 0.02) = 0.154% kept HN ASP- 28 - HB2 HIS+ 98 11.82 +/- 3.68 5.990% * 0.2363% (0.21 0.02 0.02) = 0.025% HN ALA 91 - HB2 HIS+ 98 16.28 +/- 2.09 0.965% * 0.4728% (0.41 0.02 0.02) = 0.008% HN GLY 114 - HB2 HIS+ 98 18.18 +/- 6.11 1.429% * 0.2363% (0.21 0.02 0.02) = 0.006% HN ASN 89 - HB2 HIS+ 98 14.93 +/- 2.73 1.330% * 0.0813% (0.07 0.02 0.02) = 0.002% 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 = 3.41, residual support = 30.9: O HN HIS+ 98 - HB2 HIS+ 98 2.95 +/- 0.48 97.421% * 99.9777% (0.46 10.0 3.41 30.87) = 99.999% kept HN ALA 70 - HB2 HIS+ 98 11.14 +/- 1.83 2.579% * 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): 15 chemical-shift based assignments, quality = 0.166, support = 3.43, residual support = 57.3: O HA TRP 51 - HB2 TRP 51 2.56 +/- 0.22 53.743% * 74.6586% (0.14 10.0 3.62 60.87) = 93.491% kept HB3 HIS+ 4 - HB2 TRP 51 16.40 +/-11.53 20.170% * 12.2172% (0.60 1.0 0.75 6.27) = 5.742% kept HA HIS+ 3 - HB2 TRP 51 17.03 +/-10.49 4.368% * 5.1314% (0.75 1.0 0.25 0.02) = 0.522% kept HA ASN 89 - HB2 TRP 51 17.15 +/- 4.01 0.825% * 4.7279% (0.62 1.0 0.28 0.02) = 0.091% HA1 GLY 26 - HB2 TRP 51 9.83 +/- 3.04 4.933% * 0.4254% (0.78 1.0 0.02 0.02) = 0.049% HA2 GLY 26 - HB2 TRP 51 9.49 +/- 2.98 4.460% * 0.3698% (0.68 1.0 0.02 0.02) = 0.038% HA LYS+ 60 - HB2 TRP 51 11.32 +/- 3.49 4.452% * 0.1911% (0.35 1.0 0.02 0.02) = 0.020% HB THR 61 - HB2 TRP 51 11.61 +/- 3.70 2.717% * 0.2586% (0.47 1.0 0.02 0.02) = 0.016% HA LYS+ 117 - HB2 TRP 51 20.98 +/- 5.94 1.362% * 0.4033% (0.74 1.0 0.02 0.02) = 0.013% HA MET 1 - HB2 TRP 51 19.94 +/-10.35 0.819% * 0.4225% (0.77 1.0 0.02 0.02) = 0.008% HA ASN 57 - HB2 TRP 51 9.92 +/- 1.92 1.414% * 0.1454% (0.27 1.0 0.02 0.02) = 0.005% HA VAL 73 - HB2 TRP 51 18.91 +/- 3.04 0.203% * 0.4233% (0.77 1.0 0.02 0.02) = 0.002% HA THR 38 - HB2 TRP 51 19.83 +/- 4.35 0.235% * 0.2414% (0.44 1.0 0.02 0.02) = 0.001% HA VAL 94 - HB2 TRP 51 20.40 +/- 3.21 0.175% * 0.2243% (0.41 1.0 0.02 0.02) = 0.001% HA ALA 37 - HB2 TRP 51 22.37 +/- 3.89 0.122% * 0.1600% (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 = 3.38, residual support = 60.9: O HE3 TRP 51 - HB2 TRP 51 3.40 +/- 0.62 99.465% * 99.9722% (0.70 10.0 3.38 60.87) = 100.000% kept HN ASP- 82 - HB2 TRP 51 22.95 +/- 5.10 0.535% * 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): 2 chemical-shift based assignments, quality = 0.45, support = 1.91, residual support = 6.23: HE3 TRP 51 - HB2 HIS+ 4 15.02 +/-11.00 64.998% * 98.6382% (0.45 1.93 6.27) = 99.262% kept HN ASP- 82 - HB2 HIS+ 4 25.78 +/- 7.92 35.002% * 1.3618% (0.60 0.02 0.02) = 0.738% kept Distance limit 5.50 A violated in 12 structures by 8.35 A, kept. Peak 3555 (4.37, 3.70, 29.45 ppm): 16 chemical-shift based assignments, quality = 0.914, support = 1.03, residual support = 5.33: O HB3 HIS+ 4 - HB2 HIS+ 4 1.75 +/- 0.00 81.825% * 80.1578% (0.92 10.0 1.00 5.31) = 97.994% kept HA TRP 51 - HB2 HIS+ 4 16.66 +/-11.54 9.756% * 10.8394% (0.49 1.0 2.57 6.27) = 1.580% kept HA HIS+ 3 - HB2 HIS+ 4 5.29 +/- 0.81 3.713% * 7.5208% (0.56 1.0 1.55 6.42) = 0.417% kept HA ASN 57 - HB2 HIS+ 4 18.64 +/- 9.91 1.562% * 0.1225% (0.71 1.0 0.02 0.02) = 0.003% HA MET 1 - HB2 HIS+ 4 9.21 +/- 1.38 0.767% * 0.1339% (0.77 1.0 0.02 0.02) = 0.002% HA2 GLY 26 - HB2 HIS+ 4 17.72 +/- 8.59 0.529% * 0.1571% (0.90 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HB2 HIS+ 4 17.81 +/- 8.51 0.454% * 0.1164% (0.67 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HB2 HIS+ 4 18.68 +/- 7.62 0.285% * 0.1391% (0.80 1.0 0.02 0.02) = 0.001% HA VAL 73 - HB2 HIS+ 4 20.19 +/- 5.24 0.155% * 0.1603% (0.92 1.0 0.02 0.02) = 0.000% HA THR 38 - HB2 HIS+ 4 20.73 +/- 6.39 0.154% * 0.1517% (0.87 1.0 0.02 0.02) = 0.000% HA ALA 37 - HB2 HIS+ 4 22.28 +/- 7.05 0.149% * 0.1284% (0.74 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 HIS+ 4 20.02 +/- 5.58 0.097% * 0.1251% (0.72 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 HIS+ 4 24.26 +/- 4.98 0.069% * 0.1480% (0.85 1.0 0.02 0.02) = 0.000% HB THR 61 - HB2 HIS+ 4 19.03 +/- 7.96 0.241% * 0.0357% (0.21 1.0 0.02 0.02) = 0.000% HA SER 88 - HB2 HIS+ 4 21.09 +/- 5.29 0.107% * 0.0357% (0.21 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB2 HIS+ 4 21.06 +/- 5.81 0.136% * 0.0281% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3556 (8.23, 2.24, 29.25 ppm): 12 chemical-shift based assignments, quality = 0.496, support = 2.65, residual support = 4.98: HN SER 49 - HB2 GLU- 50 5.16 +/- 0.78 41.631% * 44.4955% (0.53 2.83 6.75) = 60.468% kept HN GLY 58 - HB2 GLU- 50 7.59 +/- 3.25 29.488% * 33.8150% (0.46 2.48 2.64) = 32.550% kept HN GLU- 45 - HB2 GLU- 50 10.27 +/- 1.94 10.580% * 19.8341% (0.35 1.92 0.64) = 6.850% kept HN VAL 105 - HB2 GLU- 50 17.25 +/- 4.27 5.659% * 0.2842% (0.48 0.02 0.02) = 0.052% HN LEU 67 - HB2 GLU- 50 12.57 +/- 1.96 3.137% * 0.2337% (0.40 0.02 0.02) = 0.024% HN VAL 94 - HB2 GLU- 50 19.12 +/- 3.54 1.193% * 0.2951% (0.50 0.02 0.02) = 0.011% HN LYS+ 81 - HB2 GLU- 50 23.05 +/- 5.11 1.333% * 0.2337% (0.40 0.02 0.02) = 0.010% HN ALA 11 - HB2 GLU- 50 19.65 +/- 4.46 1.244% * 0.2337% (0.40 0.02 0.02) = 0.009% HN MET 118 - HB2 GLU- 50 19.25 +/- 3.98 1.174% * 0.2471% (0.42 0.02 0.02) = 0.009% HN GLU- 12 - HB2 GLU- 50 19.95 +/- 4.44 1.436% * 0.1926% (0.33 0.02 0.02) = 0.009% HN LYS+ 117 - HB2 GLU- 50 18.24 +/- 3.73 1.421% * 0.0757% (0.13 0.02 0.02) = 0.004% HN THR 106 - HB2 GLU- 50 19.68 +/- 4.13 1.703% * 0.0596% (0.10 0.02 0.02) = 0.003% 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 = 0.532, support = 0.191, residual support = 0.18: HN THR 46 - HB2 GLU- 50 9.18 +/- 2.05 40.205% * 81.5368% (0.55 0.21 0.19) = 91.657% kept HN LYS+ 55 - HB2 GLU- 50 9.28 +/- 2.20 40.417% * 3.7385% (0.26 0.02 0.02) = 4.225% kept HN VAL 87 - HB2 GLU- 50 17.77 +/- 3.93 13.076% * 8.0475% (0.56 0.02 0.02) = 2.942% kept HN ALA 93 - HB2 GLU- 50 20.01 +/- 3.91 6.301% * 6.6772% (0.46 0.02 0.02) = 1.176% kept Distance limit 5.50 A violated in 12 structures by 2.14 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3558 (7.79, 2.04, 29.25 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 4.29, residual support = 20.8: HN THR 46 - HB2 GLU- 45 3.54 +/- 0.68 51.948% * 47.3791% (0.81 4.17 20.76) = 52.507% kept HN THR 46 - HB3 GLU- 45 3.82 +/- 0.67 43.176% * 51.5432% (0.83 4.42 20.76) = 47.476% kept HN VAL 87 - HB2 GLU- 45 18.78 +/- 3.65 0.616% * 0.2318% (0.83 0.02 0.02) = 0.003% HN LYS+ 55 - HB3 GLU- 45 14.23 +/- 3.06 1.276% * 0.1105% (0.40 0.02 0.02) = 0.003% HN LYS+ 55 - HB2 GLU- 45 14.26 +/- 2.92 1.280% * 0.1077% (0.39 0.02 0.02) = 0.003% HN VAL 87 - HB3 GLU- 45 18.56 +/- 3.55 0.550% * 0.2380% (0.85 0.02 0.02) = 0.003% HN ALA 93 - HB3 GLU- 45 19.29 +/- 4.61 0.591% * 0.1974% (0.71 0.02 0.02) = 0.002% HN ALA 93 - HB2 GLU- 45 19.51 +/- 4.62 0.564% * 0.1923% (0.69 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3559 (4.23, 2.04, 29.25 ppm): 40 chemical-shift based assignments, quality = 0.629, support = 2.19, residual support = 6.68: HA ALA 42 - HB3 GLU- 45 6.45 +/- 2.38 13.490% * 15.4599% (0.67 2.09 5.98) = 25.716% kept HA ALA 42 - HB2 GLU- 45 6.74 +/- 1.86 7.520% * 15.9833% (0.66 2.22 5.98) = 14.820% kept HA SER 49 - HB2 GLU- 45 7.64 +/- 2.12 6.455% * 17.9050% (0.86 1.90 2.87) = 14.251% kept HA SER 49 - HB3 GLU- 45 7.74 +/- 2.21 6.682% * 15.9476% (0.88 1.65 2.87) = 13.140% kept HB3 SER 49 - HB2 GLU- 45 7.23 +/- 2.52 8.988% * 8.1264% (0.59 1.25 2.87) = 9.006% kept HA LYS+ 44 - HB2 GLU- 45 6.05 +/- 0.55 9.783% * 6.2588% (0.14 4.21 20.14) = 7.550% kept HA LYS+ 44 - HB3 GLU- 45 5.74 +/- 0.39 9.462% * 6.3225% (0.14 4.14 20.14) = 7.377% kept HB3 SER 49 - HB3 GLU- 45 7.48 +/- 2.43 6.552% * 8.8147% (0.61 1.33 2.87) = 7.122% kept HA PRO 59 - HB2 GLU- 45 11.53 +/- 3.06 2.881% * 1.7433% (0.59 0.27 0.02) = 0.619% kept HA GLU- 18 - HB2 GLU- 45 15.63 +/- 4.36 2.776% * 0.1870% (0.85 0.02 0.02) = 0.064% HA PRO 59 - HB3 GLU- 45 11.41 +/- 3.06 3.619% * 0.1330% (0.61 0.02 0.02) = 0.059% HA GLU- 18 - HB3 GLU- 45 15.65 +/- 4.14 1.520% * 0.1920% (0.87 0.02 0.02) = 0.036% HA ASN 89 - HB2 GLU- 45 16.65 +/- 4.03 1.381% * 0.1741% (0.79 0.02 0.02) = 0.030% HA GLU- 56 - HB2 GLU- 45 13.94 +/- 3.49 3.716% * 0.0525% (0.24 0.02 0.02) = 0.024% HA ASN 89 - HB3 GLU- 45 16.49 +/- 3.77 1.046% * 0.1788% (0.81 0.02 0.02) = 0.023% HA GLU- 54 - HB3 GLU- 45 15.73 +/- 3.44 0.731% * 0.1932% (0.88 0.02 0.02) = 0.017% HA GLU- 56 - HB3 GLU- 45 13.84 +/- 3.62 2.495% * 0.0538% (0.25 0.02 0.02) = 0.017% HA GLU- 54 - HB2 GLU- 45 15.70 +/- 3.21 0.659% * 0.1882% (0.86 0.02 0.02) = 0.015% HA HIS+ 4 - HB3 GLU- 45 19.20 +/- 6.06 0.932% * 0.0943% (0.43 0.02 0.02) = 0.011% HA HIS+ 4 - HB2 GLU- 45 18.95 +/- 6.28 0.891% * 0.0918% (0.42 0.02 0.02) = 0.010% HA LYS+ 110 - HB3 GLU- 45 22.87 +/- 5.92 0.537% * 0.1406% (0.64 0.02 0.02) = 0.009% HA LYS+ 110 - HB2 GLU- 45 23.23 +/- 6.06 0.507% * 0.1370% (0.62 0.02 0.02) = 0.009% HA HIS+ 8 - HB2 GLU- 45 20.24 +/- 4.19 0.319% * 0.1821% (0.83 0.02 0.02) = 0.007% HA HIS+ 8 - HB3 GLU- 45 20.43 +/- 4.08 0.280% * 0.1869% (0.85 0.02 0.02) = 0.006% HA LYS+ 108 - HB3 GLU- 45 23.17 +/- 4.63 0.386% * 0.1253% (0.57 0.02 0.02) = 0.006% HA VAL 73 - HB3 GLU- 45 16.36 +/- 2.93 0.613% * 0.0786% (0.36 0.02 0.02) = 0.006% HA VAL 73 - HB2 GLU- 45 16.60 +/- 3.07 0.622% * 0.0765% (0.35 0.02 0.02) = 0.006% HA LYS+ 108 - HB2 GLU- 45 23.43 +/- 4.95 0.370% * 0.1220% (0.56 0.02 0.02) = 0.006% HA GLU- 12 - HB2 GLU- 45 21.70 +/- 4.54 0.288% * 0.1220% (0.56 0.02 0.02) = 0.004% HA GLU- 12 - HB3 GLU- 45 21.85 +/- 4.31 0.249% * 0.1253% (0.57 0.02 0.02) = 0.004% HA GLU- 109 - HB2 GLU- 45 22.21 +/- 5.81 0.577% * 0.0525% (0.24 0.02 0.02) = 0.004% HA GLU- 109 - HB3 GLU- 45 21.95 +/- 5.48 0.558% * 0.0538% (0.25 0.02 0.02) = 0.004% HA2 GLY 114 - HB3 GLU- 45 20.38 +/- 5.29 0.376% * 0.0727% (0.33 0.02 0.02) = 0.003% HA ALA 11 - HB2 GLU- 45 21.67 +/- 4.45 0.281% * 0.0846% (0.39 0.02 0.02) = 0.003% HA2 GLY 114 - HB2 GLU- 45 20.75 +/- 5.41 0.328% * 0.0708% (0.32 0.02 0.02) = 0.003% HB3 HIS+ 14 - HB2 GLU- 45 21.34 +/- 4.26 0.337% * 0.0643% (0.29 0.02 0.02) = 0.003% HB3 HIS+ 14 - HB3 GLU- 45 21.42 +/- 4.02 0.315% * 0.0661% (0.30 0.02 0.02) = 0.003% HA ALA 11 - HB3 GLU- 45 21.81 +/- 4.33 0.232% * 0.0868% (0.40 0.02 0.02) = 0.002% HA GLU- 75 - HB3 GLU- 45 18.03 +/- 4.38 0.617% * 0.0262% (0.12 0.02 0.02) = 0.002% HA GLU- 75 - HB2 GLU- 45 18.25 +/- 4.57 0.629% * 0.0255% (0.12 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3560 (3.85, 2.04, 29.25 ppm): 22 chemical-shift based assignments, quality = 0.509, support = 3.87, residual support = 18.5: HA LYS+ 44 - HB3 GLU- 45 5.74 +/- 0.39 24.707% * 38.7641% (0.52 1.00 4.14 20.14) = 51.544% kept HA LYS+ 44 - HB2 GLU- 45 6.05 +/- 0.55 19.603% * 38.3734% (0.50 1.00 4.21 20.14) = 40.484% kept HA ILE 48 - HB3 GLU- 45 7.42 +/- 1.63 14.676% * 4.5803% (0.43 1.00 0.59 0.02) = 3.618% kept HA ILE 48 - HB2 GLU- 45 7.55 +/- 1.30 11.243% * 4.0110% (0.42 1.00 0.53 0.02) = 2.427% kept T HB3 SER 88 - HB2 GLU- 45 16.80 +/- 4.56 6.570% * 2.6021% (0.72 10.00 0.02 0.02) = 0.920% kept T HB3 SER 88 - HB3 GLU- 45 16.60 +/- 4.42 3.411% * 2.6714% (0.74 10.00 0.02 0.02) = 0.490% kept T HD3 PRO 86 - HB2 GLU- 45 18.59 +/- 3.68 1.026% * 3.0878% (0.85 10.00 0.02 0.02) = 0.170% kept T HD3 PRO 86 - HB3 GLU- 45 18.40 +/- 3.53 0.988% * 3.1699% (0.87 10.00 0.02 0.02) = 0.169% kept HA ASN 89 - HB2 GLU- 45 16.65 +/- 4.03 2.045% * 0.2798% (0.77 1.00 0.02 0.02) = 0.031% HA ASN 89 - HB3 GLU- 45 16.49 +/- 3.77 1.702% * 0.2872% (0.79 1.00 0.02 0.02) = 0.026% T HD2 PRO 116 - HB3 GLU- 45 19.29 +/- 4.58 0.960% * 0.4935% (0.14 10.00 0.02 0.02) = 0.025% T HD2 PRO 116 - HB2 GLU- 45 19.67 +/- 4.61 0.916% * 0.4807% (0.13 10.00 0.02 0.02) = 0.024% HA VAL 87 - HB2 GLU- 45 19.42 +/- 4.12 1.007% * 0.2262% (0.62 1.00 0.02 0.02) = 0.012% HA VAL 87 - HB3 GLU- 45 19.18 +/- 3.93 0.913% * 0.2322% (0.64 1.00 0.02 0.02) = 0.011% HA2 GLY 92 - HB3 GLU- 45 20.73 +/- 5.18 2.426% * 0.0712% (0.20 1.00 0.02 0.02) = 0.009% HB2 SER 85 - HB2 GLU- 45 19.32 +/- 4.55 1.266% * 0.1281% (0.35 1.00 0.02 0.02) = 0.009% HB2 SER 85 - HB3 GLU- 45 19.17 +/- 4.26 1.032% * 0.1315% (0.36 1.00 0.02 0.02) = 0.007% HA2 GLY 92 - HB2 GLU- 45 20.94 +/- 5.16 1.467% * 0.0694% (0.19 1.00 0.02 0.02) = 0.005% HA VAL 125 - HB2 GLU- 45 25.14 +/- 7.55 1.397% * 0.0617% (0.17 1.00 0.02 0.02) = 0.005% HA VAL 13 - HB2 GLU- 45 21.05 +/- 3.93 0.736% * 0.1063% (0.29 1.00 0.02 0.02) = 0.004% HA VAL 13 - HB3 GLU- 45 21.13 +/- 3.76 0.703% * 0.1091% (0.30 1.00 0.02 0.02) = 0.004% HA VAL 125 - HB3 GLU- 45 24.99 +/- 7.80 1.206% * 0.0633% (0.17 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3561 (4.24, 2.24, 29.25 ppm): 21 chemical-shift based assignments, quality = 0.412, support = 2.01, residual support = 4.61: HA SER 49 - HB2 GLU- 50 4.90 +/- 0.55 22.874% * 39.3179% (0.42 2.45 6.75) = 53.613% kept HA PRO 59 - HB2 GLU- 50 8.66 +/- 3.66 14.077% * 31.7704% (0.57 1.45 0.21) = 26.661% kept HB3 SER 49 - HB2 GLU- 50 5.59 +/- 0.78 18.506% * 12.2691% (0.16 2.00 6.75) = 13.535% kept HA GLU- 56 - HB2 GLU- 50 9.45 +/- 3.03 7.182% * 6.1707% (0.40 0.41 0.55) = 2.642% kept HD3 PRO 59 - HB2 GLU- 50 8.35 +/- 3.24 12.033% * 3.0227% (0.08 1.01 0.21) = 2.168% kept HA PRO 52 - HB2 GLU- 50 7.21 +/- 0.55 6.673% * 2.4019% (0.08 0.80 0.02) = 0.955% kept HA ASN 89 - HB2 GLU- 50 16.00 +/- 3.65 1.583% * 1.7837% (0.53 0.09 0.02) = 0.168% kept HA GLU- 54 - HB2 GLU- 50 10.60 +/- 1.26 2.701% * 0.3538% (0.46 0.02 0.02) = 0.057% HA HIS+ 4 - HB2 GLU- 50 17.72 +/- 8.14 1.838% * 0.3963% (0.52 0.02 0.02) = 0.043% HA2 GLY 114 - HB2 GLU- 50 19.77 +/- 6.08 1.829% * 0.3538% (0.46 0.02 0.02) = 0.039% HA ALA 42 - HB2 GLU- 50 13.27 +/- 2.58 2.745% * 0.1507% (0.20 0.02 0.02) = 0.025% HA GLU- 18 - HB2 GLU- 50 15.83 +/- 3.67 1.183% * 0.3035% (0.40 0.02 0.02) = 0.021% HA LYS+ 108 - HB2 GLU- 50 23.67 +/- 5.02 0.640% * 0.4331% (0.56 0.02 0.02) = 0.017% HA HIS+ 8 - HB2 GLU- 50 19.24 +/- 4.60 0.597% * 0.3963% (0.52 0.02 0.02) = 0.014% HA GLU- 75 - HB2 GLU- 50 17.45 +/- 4.07 0.872% * 0.1981% (0.26 0.02 0.02) = 0.010% HA VAL 73 - HB2 GLU- 50 17.23 +/- 3.60 0.755% * 0.2064% (0.27 0.02 0.02) = 0.009% HA LYS+ 110 - HB2 GLU- 50 22.62 +/- 6.00 0.785% * 0.1364% (0.18 0.02 0.02) = 0.006% HA VAL 65 - HB2 GLU- 50 13.66 +/- 2.91 1.343% * 0.0774% (0.10 0.02 0.02) = 0.006% HA GLU- 12 - HB2 GLU- 50 20.15 +/- 4.20 0.550% * 0.1102% (0.14 0.02 0.02) = 0.004% HA SER 85 - HB2 GLU- 50 18.78 +/- 4.03 0.734% * 0.0598% (0.08 0.02 0.02) = 0.003% HA ARG+ 84 - HB2 GLU- 50 20.16 +/- 4.36 0.498% * 0.0875% (0.11 0.02 0.02) = 0.003% 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 = 0.334, support = 1.97, residual support = 1.5: T HA LYS+ 44 - HB2 GLU- 50 10.62 +/- 2.01 12.093% * 89.5215% (0.37 10.00 1.75 0.61) = 69.674% kept HA ILE 48 - HB2 GLU- 50 5.60 +/- 0.84 51.509% * 9.0097% (0.25 1.00 2.53 3.58) = 29.868% kept HA ASN 89 - HB2 GLU- 50 16.00 +/- 3.65 5.209% * 0.6457% (0.52 1.00 0.09 0.02) = 0.216% kept HB3 SER 88 - HB2 GLU- 50 16.09 +/- 5.08 12.014% * 0.1595% (0.57 1.00 0.02 0.02) = 0.123% kept HD3 PRO 86 - HB2 GLU- 50 17.44 +/- 3.75 3.655% * 0.1105% (0.40 1.00 0.02 0.02) = 0.026% HB2 SER 85 - HB2 GLU- 50 18.37 +/- 4.46 2.978% * 0.1344% (0.48 1.00 0.02 0.02) = 0.026% HA VAL 87 - HB2 GLU- 50 18.62 +/- 3.89 2.141% * 0.1605% (0.57 1.00 0.02 0.02) = 0.022% HD2 PRO 116 - HB2 GLU- 50 18.63 +/- 5.09 3.644% * 0.0783% (0.28 1.00 0.02 0.02) = 0.018% HD2 PRO 86 - HB2 GLU- 50 18.15 +/- 3.98 3.167% * 0.0662% (0.24 1.00 0.02 0.02) = 0.013% HA VAL 125 - HB2 GLU- 50 25.03 +/- 7.33 1.770% * 0.0911% (0.33 1.00 0.02 0.02) = 0.010% HB3 SER 77 - HB2 GLU- 50 20.94 +/- 4.24 1.821% * 0.0225% (0.08 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.22 A, kept. Peak 3563 (8.57, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.352, support = 2.92, residual support = 13.5: HN THR 39 - HB THR 38 4.14 +/- 0.37 91.931% * 98.3225% (0.35 2.92 13.55) = 99.962% kept HN VAL 73 - HB THR 38 16.00 +/- 2.94 2.109% * 0.7776% (0.41 0.02 0.02) = 0.018% HN LYS+ 20 - HB THR 38 12.23 +/- 2.28 4.830% * 0.2009% (0.11 0.02 0.02) = 0.011% HN VAL 80 - HB THR 38 24.10 +/- 4.88 1.130% * 0.6990% (0.37 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3564 (0.69, 3.92, 69.47 ppm): 9 chemical-shift based assignments, quality = 0.273, support = 1.69, residual support = 6.03: QG2 VAL 94 - HB THR 96 4.90 +/- 1.35 27.465% * 30.2115% (0.27 1.77 9.09) = 43.803% kept QD1 ILE 19 - HB THR 96 7.44 +/- 3.85 21.102% * 34.1562% (0.28 1.88 4.14) = 38.049% kept HG12 ILE 19 - HB THR 96 8.91 +/- 3.77 7.889% * 26.0673% (0.26 1.58 4.14) = 10.856% kept HB2 LEU 9 - HB THR 96 18.00 +/- 7.62 15.679% * 8.2818% (0.28 0.47 0.34) = 6.855% kept HG LEU 67 - HB THR 96 12.60 +/- 5.05 15.181% * 0.3640% (0.28 0.02 0.02) = 0.292% kept QG2 ILE 101 - HB THR 96 10.16 +/- 2.47 6.943% * 0.2392% (0.19 0.02 0.02) = 0.088% QG2 ILE 48 - HB THR 96 12.97 +/- 2.61 2.184% * 0.1919% (0.15 0.02 0.02) = 0.022% QG1 VAL 62 - HB THR 96 14.18 +/- 4.07 2.705% * 0.1345% (0.11 0.02 0.02) = 0.019% HG2 PRO 59 - HB THR 96 18.00 +/- 4.61 0.852% * 0.3536% (0.28 0.02 0.02) = 0.016% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 3565 (2.73, 1.38, 29.95 ppm): 6 chemical-shift based assignments, quality = 0.655, support = 2.17, residual support = 25.6: O HE3 LYS+ 20 - HD3 LYS+ 20 2.73 +/- 0.26 80.304% * 83.7286% (0.65 10.0 2.19 26.06) = 98.020% kept HA1 GLY 58 - HD3 LYS+ 20 11.01 +/- 3.86 9.499% * 8.8096% (0.82 1.0 1.68 0.40) = 1.220% kept HB3 PHE 21 - HD3 LYS+ 20 7.26 +/- 1.18 7.194% * 7.2112% (0.81 1.0 1.39 8.81) = 0.756% kept HB3 ASP- 115 - HD3 LYS+ 20 13.91 +/- 5.15 2.037% * 0.1096% (0.85 1.0 0.02 0.02) = 0.003% HB3 HIS+ 6 - HD3 LYS+ 20 18.95 +/- 4.33 0.409% * 0.0877% (0.68 1.0 0.02 0.02) = 0.001% HB2 HIS+ 5 - HD3 LYS+ 20 19.61 +/- 5.33 0.557% * 0.0533% (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 3567 (2.74, 1.41, 29.99 ppm): 14 chemical-shift based assignments, quality = 0.794, support = 2.18, residual support = 25.7: O HE3 LYS+ 20 - HD3 LYS+ 20 2.73 +/- 0.26 47.322% * 87.3577% (0.79 10.0 2.19 26.06) = 98.389% kept HA1 GLY 58 - HD3 LYS+ 20 11.01 +/- 3.86 6.146% * 6.9904% (0.76 1.0 1.68 0.40) = 1.023% kept HB3 PHE 21 - HD3 LYS+ 20 7.26 +/- 1.18 4.451% * 5.3196% (0.70 1.0 1.39 8.81) = 0.564% kept HB3 ASN 15 - HD3 LYS+ 20 10.02 +/- 4.65 15.339% * 0.0301% (0.27 1.0 0.02 0.02) = 0.011% HB3 ASP- 115 - HD3 LYS+ 113 6.41 +/- 3.09 20.453% * 0.0177% (0.16 1.0 0.02 0.02) = 0.009% HB3 ASP- 115 - HD3 LYS+ 20 13.91 +/- 5.15 1.312% * 0.0605% (0.55 1.0 0.02 0.02) = 0.002% HE3 LYS+ 20 - HD3 LYS+ 113 16.46 +/- 5.48 2.341% * 0.0255% (0.23 1.0 0.02 0.02) = 0.001% HB2 HIS+ 5 - HD3 LYS+ 20 19.61 +/- 5.33 0.335% * 0.0834% (0.76 1.0 0.02 0.02) = 0.001% HB3 PHE 21 - HD3 LYS+ 113 17.79 +/- 5.37 0.727% * 0.0224% (0.20 1.0 0.02 0.02) = 0.000% HB3 HIS+ 6 - HD3 LYS+ 20 18.95 +/- 4.33 0.244% * 0.0272% (0.25 1.0 0.02 0.02) = 0.000% HB2 HIS+ 5 - HD3 LYS+ 113 27.22 +/- 8.03 0.239% * 0.0244% (0.22 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HD3 LYS+ 113 20.12 +/- 6.65 0.652% * 0.0088% (0.08 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 113 21.58 +/- 5.82 0.169% * 0.0244% (0.22 1.0 0.02 0.02) = 0.000% HB3 HIS+ 6 - HD3 LYS+ 113 26.90 +/- 8.26 0.270% * 0.0080% (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 3568 (9.53, 1.94, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.183, support = 2.49, residual support = 3.92: HE1 TRP 51 - HB3 LYS+ 55 7.95 +/- 2.09 49.133% * 88.7315% (0.19 2.57 4.07) = 96.268% kept HE1 TRP 51 - HB VAL 13 16.61 +/- 5.09 16.087% * 9.9564% (0.10 0.52 0.02) = 3.537% kept HE1 TRP 51 - HB3 PRO 35 21.87 +/- 3.88 4.721% * 0.6325% (0.17 0.02 0.02) = 0.066% HE1 TRP 51 - HB2 PRO 116 18.14 +/- 5.29 11.067% * 0.2220% (0.06 0.02 0.02) = 0.054% HE1 TRP 51 - HB VAL 122 23.41 +/- 5.80 5.740% * 0.3527% (0.10 0.02 0.02) = 0.045% HE1 TRP 51 - HB3 MET 118 20.12 +/- 6.04 13.251% * 0.1049% (0.03 0.02 0.02) = 0.031% Distance limit 5.50 A violated in 12 structures by 2.32 A, kept. Not enough quality. Peak unassigned. Peak 3569 (9.53, 1.78, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.188, support = 0.02, residual support = 0.02: HE1 TRP 51 - HB3 LYS+ 63 15.84 +/- 3.36 36.605% * 32.9260% (0.21 0.02 0.02) = 47.479% kept HE1 TRP 51 - HB2 LYS+ 117 19.90 +/- 6.04 18.982% * 30.0395% (0.19 0.02 0.02) = 22.462% kept HE1 TRP 51 - HB3 LYS+ 117 20.20 +/- 5.87 19.034% * 27.8689% (0.18 0.02 0.02) = 20.896% kept HE1 TRP 51 - HB3 PRO 116 18.67 +/- 5.36 25.378% * 9.1655% (0.06 0.02 0.02) = 9.163% kept Distance limit 5.50 A violated in 20 structures by 7.53 A, eliminated. Peak unassigned. Peak 3570 (7.41, 1.79, 32.50 ppm): 8 chemical-shift based assignments, quality = 0.359, support = 2.6, residual support = 11.5: HN GLU- 64 - HB3 LYS+ 63 3.43 +/- 0.80 67.280% * 79.1298% (0.36 2.79 11.87) = 91.417% kept HN THR 61 - HB3 LYS+ 63 5.11 +/- 1.52 29.080% * 17.1082% (0.38 0.56 7.05) = 8.543% kept HN THR 61 - HB3 PRO 116 20.51 +/- 4.00 0.722% * 0.9286% (0.59 0.02 0.02) = 0.012% HN GLU- 64 - HB3 PRO 116 21.48 +/- 4.39 0.685% * 0.8668% (0.55 0.02 0.02) = 0.010% HN THR 61 - HB2 LYS+ 117 21.77 +/- 4.64 0.573% * 0.5187% (0.33 0.02 0.02) = 0.005% HN THR 61 - HB3 LYS+ 117 21.82 +/- 4.59 0.573% * 0.4984% (0.31 0.02 0.02) = 0.005% HN GLU- 64 - HB3 LYS+ 117 22.67 +/- 5.21 0.575% * 0.4652% (0.29 0.02 0.02) = 0.005% HN GLU- 64 - HB2 LYS+ 117 22.68 +/- 5.02 0.511% * 0.4842% (0.31 0.02 0.02) = 0.004% 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): 84 chemical-shift based assignments, quality = 0.164, support = 2.98, residual support = 6.66: O HN VAL 105 - HB2 PRO 104 3.71 +/- 0.78 14.265% * 53.4554% (0.15 10.0 3.27 7.90) = 82.186% kept HN THR 106 - HB2 PRO 104 5.94 +/- 0.83 3.932% * 11.2551% (0.19 1.0 3.29 2.21) = 4.770% kept HN MET 118 - HB3 LYS+ 117 3.67 +/- 0.81 14.048% * 2.1343% (0.14 1.0 0.84 0.02) = 3.232% kept HN GLY 58 - HB3 PRO 59 6.24 +/- 0.68 2.999% * 8.6572% (0.37 1.0 1.31 0.47) = 2.799% kept HN GLY 58 - HB2 PRO 59 6.67 +/- 0.55 2.508% * 9.2733% (0.40 1.0 1.31 0.47) = 2.507% kept HN MET 118 - HB2 LYS+ 117 4.00 +/- 0.60 11.516% * 1.9403% (0.12 1.0 0.90 0.02) = 2.408% kept HN VAL 94 - HB2 PRO 104 7.57 +/- 2.01 5.857% * 2.6037% (0.16 1.0 0.89 2.08) = 1.644% kept HN GLY 58 - HB2 PRO 104 17.18 +/- 3.95 0.266% * 6.8344% (0.36 1.0 1.05 1.01) = 0.196% kept HN SER 49 - HB3 PRO 59 9.67 +/- 2.73 1.685% * 0.1256% (0.35 1.0 0.02 0.02) = 0.023% HN SER 49 - HB2 PRO 59 9.28 +/- 2.62 1.561% * 0.1346% (0.38 1.0 0.02 0.02) = 0.023% HN LEU 67 - HB2 PRO 59 10.37 +/- 2.51 1.410% * 0.1410% (0.40 1.0 0.02 0.02) = 0.021% HN LEU 67 - HB3 PRO 59 11.07 +/- 2.91 1.354% * 0.1316% (0.37 1.0 0.02 0.02) = 0.019% HN GLU- 12 - HB3 LYS+ 117 23.15 +/- 7.96 3.097% * 0.0483% (0.14 1.0 0.02 0.02) = 0.016% HN LYS+ 81 - HB2 PRO 104 12.38 +/- 3.69 1.141% * 0.1289% (0.36 1.0 0.02 0.02) = 0.016% HN MET 118 - HB2 PRO 59 21.92 +/- 6.03 0.708% * 0.1419% (0.40 1.0 0.02 0.02) = 0.011% HN MET 118 - HB3 PRO 59 21.92 +/- 6.30 0.758% * 0.1325% (0.37 1.0 0.02 0.02) = 0.011% HN MET 118 - HB2 PRO 104 12.87 +/- 2.61 0.656% * 0.1297% (0.36 1.0 0.02 0.02) = 0.009% HN ASP- 115 - HB2 LYS+ 117 6.91 +/- 1.31 4.100% * 0.0194% (0.05 1.0 0.02 0.02) = 0.009% HN ASP- 115 - HB3 LYS+ 117 7.48 +/- 1.35 2.968% * 0.0229% (0.06 1.0 0.02 0.02) = 0.007% HN GLN 16 - HB2 PRO 104 12.42 +/- 4.00 2.152% * 0.0257% (0.07 1.0 0.02 0.02) = 0.006% HN ASP- 115 - HB2 PRO 104 11.08 +/- 2.78 0.849% * 0.0583% (0.16 1.0 0.02 0.02) = 0.005% HN GLU- 12 - HB2 LYS+ 117 22.93 +/- 7.76 1.171% * 0.0409% (0.12 1.0 0.02 0.02) = 0.005% HN LEU 67 - HB2 PRO 104 14.30 +/- 2.02 0.323% * 0.1289% (0.36 1.0 0.02 0.02) = 0.004% HN GLU- 12 - HB3 PRO 59 21.63 +/- 5.34 0.286% * 0.1256% (0.35 1.0 0.02 0.02) = 0.004% HN LEU 67 - HB3 LYS+ 63 9.41 +/- 1.50 1.038% * 0.0303% (0.09 1.0 0.02 0.02) = 0.003% HN ASP- 115 - HB2 PRO 59 21.45 +/- 6.18 0.463% * 0.0638% (0.18 1.0 0.02 0.02) = 0.003% HN GLU- 12 - HB2 PRO 59 21.84 +/- 4.84 0.193% * 0.1346% (0.38 1.0 0.02 0.02) = 0.003% HN SER 49 - HB3 LYS+ 63 10.25 +/- 1.88 0.867% * 0.0289% (0.08 1.0 0.02 0.02) = 0.003% HN ASP- 115 - HB3 PRO 59 21.33 +/- 6.38 0.402% * 0.0595% (0.17 1.0 0.02 0.02) = 0.003% HN THR 106 - HB3 PRO 59 20.42 +/- 4.97 0.326% * 0.0699% (0.20 1.0 0.02 0.02) = 0.002% HN VAL 105 - HB3 PRO 59 18.31 +/- 4.46 0.406% * 0.0546% (0.15 1.0 0.02 0.02) = 0.002% HN SER 49 - HB2 PRO 104 17.03 +/- 2.64 0.179% * 0.1230% (0.35 1.0 0.02 0.02) = 0.002% HN GLY 58 - HB3 LYS+ 63 11.61 +/- 2.35 0.711% * 0.0305% (0.09 1.0 0.02 0.02) = 0.002% HN GLU- 45 - HB3 PRO 59 12.69 +/- 2.55 0.717% * 0.0296% (0.08 1.0 0.02 0.02) = 0.002% HN ALA 11 - HB3 LYS+ 117 23.59 +/- 7.78 1.450% * 0.0142% (0.04 1.0 0.02 0.02) = 0.002% HN GLU- 45 - HB2 PRO 59 12.13 +/- 2.32 0.607% * 0.0317% (0.09 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HB2 PRO 104 18.57 +/- 4.37 0.153% * 0.1230% (0.35 1.0 0.02 0.02) = 0.002% HN VAL 105 - HB2 PRO 59 18.41 +/- 4.10 0.320% * 0.0585% (0.16 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HB3 PRO 59 24.03 +/- 6.17 0.141% * 0.1316% (0.37 1.0 0.02 0.02) = 0.002% HN HIS+ 7 - HB3 PRO 59 20.74 +/- 6.85 1.018% * 0.0180% (0.05 1.0 0.02 0.02) = 0.002% HN THR 106 - HB2 PRO 59 20.49 +/- 4.49 0.228% * 0.0748% (0.21 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HB2 PRO 59 24.11 +/- 6.08 0.113% * 0.1410% (0.40 1.0 0.02 0.02) = 0.002% HN LEU 67 - HB3 LYS+ 117 18.73 +/- 5.31 0.305% * 0.0506% (0.14 1.0 0.02 0.02) = 0.002% HN VAL 94 - HB2 PRO 59 19.30 +/- 4.18 0.203% * 0.0638% (0.18 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 LYS+ 117 17.25 +/- 4.56 0.256% * 0.0506% (0.14 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB2 LYS+ 117 23.32 +/- 7.62 1.042% * 0.0120% (0.03 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 PRO 59 19.28 +/- 4.55 0.203% * 0.0595% (0.17 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB2 LYS+ 117 18.69 +/- 5.07 0.247% * 0.0429% (0.12 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 LYS+ 117 17.24 +/- 4.52 0.245% * 0.0429% (0.12 1.0 0.02 0.02) = 0.001% HN HIS+ 7 - HB2 PRO 59 20.86 +/- 6.21 0.533% * 0.0193% (0.05 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB3 LYS+ 117 19.41 +/- 6.22 0.866% * 0.0101% (0.03 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB3 PRO 59 21.01 +/- 5.52 0.234% * 0.0369% (0.10 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 LYS+ 117 16.20 +/- 3.62 0.321% * 0.0268% (0.08 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB3 LYS+ 117 21.69 +/- 5.25 0.169% * 0.0509% (0.14 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 LYS+ 117 14.93 +/- 2.70 0.402% * 0.0210% (0.06 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB2 LYS+ 117 14.60 +/- 2.78 0.440% * 0.0178% (0.05 1.0 0.02 0.02) = 0.001% HN THR 106 - HB2 LYS+ 117 15.96 +/- 3.67 0.325% * 0.0228% (0.06 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB2 LYS+ 117 21.50 +/- 5.45 0.170% * 0.0432% (0.12 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB2 PRO 104 16.87 +/- 2.92 0.230% * 0.0289% (0.08 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 LYS+ 117 16.68 +/- 3.28 0.288% * 0.0229% (0.06 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB2 PRO 59 21.19 +/- 4.97 0.159% * 0.0396% (0.11 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB3 PRO 59 18.28 +/- 4.48 0.236% * 0.0263% (0.07 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 LYS+ 117 19.66 +/- 3.93 0.124% * 0.0483% (0.14 1.0 0.02 0.02) = 0.001% HN MET 118 - HB3 LYS+ 63 23.74 +/- 4.81 0.197% * 0.0305% (0.09 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB2 PRO 59 18.51 +/- 4.03 0.206% * 0.0282% (0.08 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB3 LYS+ 63 10.46 +/- 2.39 0.837% * 0.0068% (0.02 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB2 LYS+ 117 19.03 +/- 6.11 0.661% * 0.0086% (0.02 1.0 0.02 0.02) = 0.001% HN SER 49 - HB2 LYS+ 117 19.57 +/- 3.95 0.129% * 0.0409% (0.12 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB2 PRO 104 19.39 +/- 4.39 0.136% * 0.0362% (0.10 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB2 LYS+ 117 16.38 +/- 3.13 0.251% * 0.0194% (0.05 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 LYS+ 63 20.78 +/- 3.77 0.178% * 0.0126% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 63 20.78 +/- 3.64 0.157% * 0.0137% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 63 26.26 +/- 5.74 0.070% * 0.0303% (0.09 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - HB2 PRO 104 21.70 +/- 4.72 0.119% * 0.0176% (0.05 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 117 19.58 +/- 5.24 0.179% * 0.0114% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB2 LYS+ 117 19.50 +/- 5.12 0.157% * 0.0096% (0.03 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 LYS+ 63 22.46 +/- 3.62 0.094% * 0.0161% (0.05 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 63 24.75 +/- 4.81 0.051% * 0.0289% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LYS+ 63 23.25 +/- 4.44 0.090% * 0.0137% (0.04 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - HB2 LYS+ 117 24.74 +/- 6.44 0.178% * 0.0059% (0.02 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - HB3 LYS+ 117 24.97 +/- 6.30 0.125% * 0.0069% (0.02 1.0 0.02 0.02) = 0.000% HN GLN 16 - HB3 LYS+ 63 21.36 +/- 3.52 0.099% * 0.0061% (0.02 1.0 0.02 0.02) = 0.000% HN ALA 11 - HB3 LYS+ 63 23.86 +/- 5.16 0.060% * 0.0085% (0.02 1.0 0.02 0.02) = 0.000% HN HIS+ 7 - HB3 LYS+ 63 23.50 +/- 5.76 0.092% * 0.0041% (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 3573 (8.42, 1.82, 32.48 ppm): 42 chemical-shift based assignments, quality = 0.103, support = 1.82, residual support = 3.02: HN GLU- 75 - HB2 PRO 104 8.59 +/- 2.63 8.277% * 38.7601% (0.13 1.35 0.68) = 49.231% kept HN LEU 74 - HB2 PRO 104 7.38 +/- 2.33 11.952% * 21.0746% (0.03 2.97 6.95) = 38.653% kept HN GLU- 75 - HB3 PRO 116 13.66 +/- 4.26 5.218% * 1.2186% (0.27 0.02 0.02) = 0.976% kept HN CYS 123 - HB3 LYS+ 117 14.26 +/- 3.51 4.141% * 1.3422% (0.29 0.02 0.02) = 0.853% kept HN ARG+ 53 - HB3 PRO 59 11.55 +/- 3.63 5.383% * 0.9210% (0.20 0.02 0.02) = 0.761% kept HN HIS+ 14 - HB3 LYS+ 117 20.79 +/- 7.02 3.219% * 1.4932% (0.33 0.02 0.02) = 0.738% kept HN GLU- 75 - HB3 PRO 59 17.33 +/- 5.41 4.553% * 0.9522% (0.21 0.02 0.02) = 0.665% kept HN ARG+ 53 - HB2 PRO 59 11.81 +/- 3.37 3.445% * 1.1606% (0.25 0.02 0.02) = 0.614% kept HN ARG+ 53 - HB3 LYS+ 117 22.48 +/- 6.00 2.957% * 1.2982% (0.29 0.02 0.02) = 0.589% kept HN HIS+ 14 - HB2 LYS+ 117 20.48 +/- 6.86 2.487% * 1.3511% (0.30 0.02 0.02) = 0.516% kept HN GLU- 75 - HB2 PRO 59 17.34 +/- 5.23 2.641% * 1.1999% (0.26 0.02 0.02) = 0.486% kept HN GLU- 75 - HB2 LYS+ 117 15.45 +/- 4.35 2.493% * 1.2144% (0.27 0.02 0.02) = 0.465% kept HN CYS 123 - HB2 LYS+ 117 14.63 +/- 3.29 2.459% * 1.2144% (0.27 0.02 0.02) = 0.458% kept HN HIS+ 14 - HB3 PRO 116 18.60 +/- 5.54 2.163% * 1.3558% (0.30 0.02 0.02) = 0.450% kept HN GLU- 75 - HB3 LYS+ 117 15.53 +/- 4.39 2.126% * 1.3422% (0.29 0.02 0.02) = 0.438% kept HN CYS 123 - HB3 PRO 116 15.38 +/- 3.46 2.157% * 1.2186% (0.27 0.02 0.02) = 0.403% kept HN ARG+ 53 - HB3 LYS+ 63 15.34 +/- 3.70 2.457% * 0.9775% (0.21 0.02 0.02) = 0.368% kept HN ARG+ 53 - HB2 LYS+ 117 22.36 +/- 6.03 1.810% * 1.1746% (0.26 0.02 0.02) = 0.326% kept HN HIS+ 6 - HB3 PRO 59 20.60 +/- 7.92 1.711% * 1.0617% (0.23 0.02 0.02) = 0.279% kept HN HIS+ 6 - HB2 PRO 59 20.70 +/- 7.32 1.301% * 1.3380% (0.29 0.02 0.02) = 0.267% kept HN HIS+ 6 - HB3 LYS+ 63 23.43 +/- 6.90 1.477% * 1.1268% (0.25 0.02 0.02) = 0.255% kept HN LEU 74 - HB3 PRO 116 12.74 +/- 3.51 4.020% * 0.3025% (0.07 0.02 0.02) = 0.187% kept HN GLU- 75 - HB3 LYS+ 63 19.85 +/- 4.85 1.169% * 1.0106% (0.22 0.02 0.02) = 0.181% kept HN HIS+ 14 - HB2 PRO 104 14.92 +/- 3.55 1.745% * 0.6370% (0.14 0.02 0.02) = 0.171% kept HN ARG+ 53 - HB3 PRO 116 21.52 +/- 4.70 0.909% * 1.1787% (0.26 0.02 0.02) = 0.164% kept HN HIS+ 6 - HB2 LYS+ 117 25.24 +/- 6.03 0.696% * 1.3541% (0.30 0.02 0.02) = 0.145% kept HN CYS 123 - HB2 PRO 104 16.86 +/- 3.35 1.454% * 0.5725% (0.13 0.02 0.02) = 0.128% kept HN HIS+ 14 - HB2 PRO 59 19.89 +/- 3.94 0.592% * 1.3350% (0.29 0.02 0.02) = 0.121% kept HN LEU 74 - HB2 LYS+ 117 14.86 +/- 3.59 2.337% * 0.3015% (0.07 0.02 0.02) = 0.108% kept HN LEU 74 - HB2 PRO 59 17.10 +/- 4.61 2.362% * 0.2979% (0.07 0.02 0.02) = 0.108% kept HN LEU 74 - HB3 LYS+ 117 15.04 +/- 3.61 2.088% * 0.3332% (0.07 0.02 0.02) = 0.107% kept HN HIS+ 6 - HB3 LYS+ 117 25.45 +/- 5.76 0.445% * 1.4966% (0.33 0.02 0.02) = 0.102% kept HN LEU 74 - HB3 PRO 59 17.10 +/- 4.94 2.789% * 0.2364% (0.05 0.02 0.02) = 0.101% kept HN HIS+ 14 - HB3 PRO 59 19.62 +/- 4.41 0.616% * 1.0594% (0.23 0.02 0.02) = 0.100% kept HN HIS+ 6 - HB3 PRO 116 23.60 +/- 5.54 0.366% * 1.3588% (0.30 0.02 0.02) = 0.076% HN ARG+ 53 - HB2 PRO 104 19.88 +/- 3.84 0.836% * 0.5538% (0.12 0.02 0.02) = 0.071% HN CYS 123 - HB3 LYS+ 63 26.56 +/- 6.70 0.436% * 1.0106% (0.22 0.02 0.02) = 0.068% HN HIS+ 14 - HB3 LYS+ 63 22.82 +/- 3.47 0.384% * 1.1243% (0.25 0.02 0.02) = 0.066% HN CYS 123 - HB2 PRO 59 25.65 +/- 5.36 0.332% * 1.1999% (0.26 0.02 0.02) = 0.061% HN CYS 123 - HB3 PRO 59 25.74 +/- 5.63 0.369% * 0.9522% (0.21 0.02 0.02) = 0.054% HN LEU 74 - HB3 LYS+ 63 19.12 +/- 3.87 1.183% * 0.2509% (0.06 0.02 0.02) = 0.046% HN HIS+ 6 - HB2 PRO 104 22.22 +/- 4.92 0.443% * 0.6384% (0.14 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 1 structures by 0.33 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): 40 chemical-shift based assignments, quality = 0.316, support = 0.97, residual support = 1.34: HA ASP- 36 - HB3 PRO 35 5.33 +/- 0.69 12.870% * 22.4728% (0.12 1.84 3.30) = 39.611% kept HA THR 61 - HB3 LYS+ 55 9.80 +/- 3.45 7.299% * 26.0551% (0.57 0.46 0.02) = 26.045% kept HA GLN 16 - HB VAL 13 6.23 +/- 1.42 11.147% * 10.5382% (0.46 0.23 0.02) = 16.088% kept HA LYS+ 120 - HB VAL 122 7.61 +/- 1.31 5.875% * 10.2459% (0.30 0.35 0.02) = 8.245% kept HA ASN 89 - HB2 PRO 116 9.00 +/- 2.30 3.856% * 6.4281% (0.05 1.34 0.47) = 3.395% kept HA ASP- 36 - HB2 PRO 116 20.99 +/- 7.43 6.910% * 1.6270% (0.07 0.24 0.02) = 1.540% kept HA ASN 119 - HB VAL 13 20.66 +/- 7.96 5.452% * 1.0658% (0.54 0.02 0.02) = 0.796% kept HA ASN 119 - HB VAL 122 9.14 +/- 2.39 4.610% * 1.0706% (0.55 0.02 0.02) = 0.676% kept HA ASN 89 - HB3 LYS+ 55 16.93 +/- 6.13 2.051% * 2.2527% (0.27 0.09 0.02) = 0.633% kept HA GLN 16 - HB VAL 122 20.43 +/- 6.79 4.279% * 0.9123% (0.46 0.02 0.02) = 0.535% kept HA LYS+ 20 - HB2 PRO 116 12.34 +/- 4.40 2.580% * 1.4611% (0.03 0.57 0.24) = 0.516% kept HA ASP- 36 - HB VAL 13 18.70 +/- 5.38 3.674% * 0.6253% (0.32 0.02 0.02) = 0.315% kept HA TYR 83 - HB VAL 122 14.41 +/- 5.44 1.250% * 1.1520% (0.59 0.02 0.29) = 0.197% kept HA TYR 83 - HB2 PRO 116 11.64 +/- 3.71 4.489% * 0.2505% (0.13 0.02 0.02) = 0.154% kept HA TYR 83 - HB3 LYS+ 55 20.06 +/- 6.13 0.627% * 1.3543% (0.69 0.02 0.02) = 0.116% kept HA LYS+ 120 - HB VAL 13 21.43 +/- 7.30 1.353% * 0.5785% (0.29 0.02 0.02) = 0.107% kept HA ASN 119 - HB2 PRO 116 8.61 +/- 1.27 3.320% * 0.2328% (0.12 0.02 0.02) = 0.106% kept HA TYR 83 - HB VAL 13 19.51 +/- 4.40 0.605% * 1.1469% (0.58 0.02 0.02) = 0.095% HA GLN 16 - HB3 PRO 35 13.21 +/- 3.84 1.734% * 0.3543% (0.18 0.02 0.02) = 0.084% HA LYS+ 20 - HB3 LYS+ 55 14.17 +/- 3.03 1.866% * 0.2777% (0.14 0.02 0.02) = 0.071% HA ASN 119 - HB3 LYS+ 55 24.37 +/- 6.18 0.411% * 1.2586% (0.64 0.02 0.02) = 0.071% HA GLN 16 - HB2 PRO 116 16.00 +/- 5.31 2.253% * 0.1984% (0.10 0.02 0.02) = 0.061% HA GLN 16 - HB3 LYS+ 55 18.22 +/- 3.82 0.401% * 1.0725% (0.55 0.02 0.02) = 0.059% HA ASN 89 - HB VAL 13 14.99 +/- 4.21 0.875% * 0.4404% (0.22 0.02 0.02) = 0.053% HA LYS+ 120 - HB2 PRO 116 9.95 +/- 2.23 2.987% * 0.1264% (0.06 0.02 0.02) = 0.052% HA THR 61 - HB VAL 122 23.10 +/- 6.26 0.369% * 0.9558% (0.49 0.02 0.02) = 0.048% HA ASN 89 - HB VAL 122 15.84 +/- 3.39 0.698% * 0.4423% (0.23 0.02 0.02) = 0.042% HA LYS+ 120 - HB3 LYS+ 55 24.33 +/- 6.90 0.441% * 0.6831% (0.35 0.02 0.02) = 0.041% HA THR 61 - HB VAL 13 20.23 +/- 3.64 0.293% * 0.9516% (0.49 0.02 0.02) = 0.038% HA ASP- 36 - HB VAL 122 25.04 +/- 8.64 0.420% * 0.6280% (0.32 0.02 0.02) = 0.036% HA LYS+ 20 - HB VAL 13 12.74 +/- 2.27 1.119% * 0.2352% (0.12 0.02 0.02) = 0.036% HA LYS+ 120 - HB3 PRO 35 24.69 +/- 7.68 1.137% * 0.2256% (0.12 0.02 0.02) = 0.035% HA LYS+ 20 - HB VAL 122 17.74 +/- 4.80 0.689% * 0.2362% (0.12 0.02 0.02) = 0.022% HA ASN 119 - HB3 PRO 35 24.37 +/- 6.48 0.300% * 0.4157% (0.21 0.02 0.02) = 0.017% HA ASP- 36 - HB3 LYS+ 55 23.52 +/- 3.83 0.162% * 0.7383% (0.38 0.02 0.02) = 0.016% HA THR 61 - HB3 PRO 35 19.77 +/- 3.39 0.308% * 0.3712% (0.19 0.02 0.02) = 0.016% HA ASN 89 - HB3 PRO 35 17.62 +/- 3.72 0.389% * 0.1718% (0.09 0.02 0.02) = 0.009% HA TYR 83 - HB3 PRO 35 23.60 +/- 3.62 0.140% * 0.4474% (0.23 0.02 0.02) = 0.009% HA THR 61 - HB2 PRO 116 19.10 +/- 2.86 0.271% * 0.2079% (0.11 0.02 0.02) = 0.008% HA LYS+ 20 - HB3 PRO 35 15.71 +/- 1.21 0.490% * 0.0917% (0.05 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3576 (3.85, 1.95, 32.81 ppm): 60 chemical-shift based assignments, quality = 0.157, support = 2.28, residual support = 3.57: O HA VAL 13 - HB VAL 13 2.64 +/- 0.26 32.466% * 56.7362% (0.16 10.0 1.00 2.32 3.40) = 91.355% kept O HD2 PRO 116 - HB2 PRO 116 3.93 +/- 0.22 10.689% * 10.4824% (0.03 10.0 1.00 2.31 5.75) = 5.557% kept HD3 PRO 86 - HB2 PRO 116 7.10 +/- 3.88 4.502% * 4.8903% (0.15 1.0 1.00 1.91 10.71) = 1.092% kept HD3 PRO 86 - HB3 LYS+ 55 18.27 +/- 7.62 1.932% * 3.7187% (0.72 1.0 1.00 0.30 0.02) = 0.356% kept HA VAL 87 - HB2 PRO 116 7.13 +/- 3.69 4.099% * 1.2831% (0.12 1.0 1.00 0.61 0.02) = 0.261% kept HD2 PRO 86 - HB2 PRO 116 7.55 +/- 4.34 6.417% * 0.7819% (0.02 1.0 1.00 1.91 10.71) = 0.249% kept HA ASN 89 - HB2 PRO 116 9.00 +/- 2.30 1.402% * 3.1855% (0.14 1.0 1.00 1.34 0.47) = 0.221% kept T HA LYS+ 44 - HB VAL 122 20.51 +/- 7.10 3.244% * 1.2009% (0.34 1.0 10.00 0.02 0.02) = 0.193% kept T HA LYS+ 44 - HB3 LYS+ 55 14.20 +/- 3.58 0.400% * 7.3951% (0.44 1.0 10.00 0.10 0.02) = 0.147% kept HA ILE 48 - HB3 LYS+ 55 9.47 +/- 2.98 2.385% * 1.1740% (0.36 1.0 1.00 0.19 0.02) = 0.139% kept HB3 SER 88 - HB2 PRO 116 8.65 +/- 3.01 3.467% * 0.7598% (0.14 1.0 1.00 0.32 0.02) = 0.131% kept HA VAL 87 - HB3 LYS+ 55 19.57 +/- 7.65 1.177% * 0.9757% (0.60 1.0 1.00 0.09 0.02) = 0.057% HD2 PRO 86 - HB3 LYS+ 55 18.85 +/- 7.73 1.920% * 0.5945% (0.12 1.0 1.00 0.30 0.02) = 0.057% HB2 SER 85 - HB2 PRO 116 9.08 +/- 2.92 1.368% * 0.7800% (0.07 1.0 1.00 0.61 0.02) = 0.053% HA ASN 89 - HB3 LYS+ 55 16.93 +/- 6.13 0.797% * 1.0126% (0.67 1.0 1.00 0.09 0.02) = 0.040% HB3 SER 88 - HB3 LYS+ 55 17.53 +/- 7.17 1.238% * 0.2329% (0.67 1.0 1.00 0.02 0.02) = 0.014% HA2 GLY 92 - HB VAL 13 16.82 +/- 5.61 5.770% * 0.0357% (0.10 1.0 1.00 0.02 0.02) = 0.010% T HA LYS+ 44 - HB VAL 13 18.83 +/- 3.33 0.141% * 1.2136% (0.35 1.0 10.00 0.02 0.02) = 0.009% HD3 PRO 86 - HB VAL 122 14.74 +/- 3.03 0.586% * 0.1949% (0.56 1.0 1.00 0.02 0.02) = 0.006% HD2 PRO 116 - HB VAL 13 19.28 +/- 7.03 2.714% * 0.0404% (0.12 1.0 1.00 0.02 0.02) = 0.005% HB2 SER 85 - HB3 LYS+ 55 19.09 +/- 7.12 0.672% * 0.1264% (0.36 1.0 1.00 0.02 0.02) = 0.004% HB3 SER 88 - HB VAL 122 16.70 +/- 3.61 0.454% * 0.1811% (0.52 1.0 1.00 0.02 0.02) = 0.004% HA ASN 89 - HB VAL 13 14.99 +/- 4.21 0.350% * 0.1836% (0.53 1.0 1.00 0.02 0.02) = 0.003% HB3 SER 88 - HB VAL 13 16.03 +/- 4.84 0.319% * 0.1830% (0.53 1.0 1.00 0.02 0.02) = 0.003% HA VAL 87 - HB VAL 122 15.86 +/- 3.63 0.314% * 0.1617% (0.46 1.0 1.00 0.02 0.02) = 0.003% T HA LYS+ 44 - HB2 PRO 116 17.12 +/- 3.25 0.160% * 0.3150% (0.09 1.0 10.00 0.02 0.02) = 0.003% HD3 PRO 86 - HB VAL 13 17.83 +/- 4.32 0.250% * 0.1969% (0.57 1.0 1.00 0.02 0.02) = 0.002% HA ASN 89 - HB VAL 122 15.84 +/- 3.39 0.262% * 0.1817% (0.52 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 116 - HB VAL 122 15.45 +/- 4.01 1.142% * 0.0400% (0.11 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 85 - HB VAL 13 17.38 +/- 5.06 0.376% * 0.0993% (0.29 1.0 1.00 0.02 0.02) = 0.002% HA VAL 125 - HB VAL 122 10.08 +/- 0.65 0.652% * 0.0503% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 85 - HB VAL 122 15.01 +/- 3.78 0.319% * 0.0983% (0.28 1.0 1.00 0.02 0.02) = 0.002% HA VAL 87 - HB VAL 13 18.63 +/- 5.54 0.185% * 0.1634% (0.47 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 86 - HB3 PRO 35 20.41 +/- 5.11 0.245% * 0.0991% (0.28 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 92 - HB VAL 122 16.42 +/- 6.07 0.672% * 0.0354% (0.10 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 116 - HB3 LYS+ 55 21.70 +/- 6.71 0.455% * 0.0514% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA VAL 13 - HB3 PRO 35 16.84 +/- 6.14 0.723% * 0.0286% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - HB3 PRO 35 15.67 +/- 3.27 0.336% * 0.0611% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 88 - HB3 PRO 35 18.35 +/- 4.44 0.218% * 0.0921% (0.26 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HB VAL 13 18.17 +/- 3.75 0.186% * 0.0979% (0.28 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 86 - HB VAL 122 14.84 +/- 3.49 0.531% * 0.0312% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA VAL 87 - HB3 PRO 35 20.93 +/- 5.95 0.195% * 0.0822% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - HB3 PRO 35 17.62 +/- 3.72 0.168% * 0.0924% (0.27 1.0 1.00 0.02 0.02) = 0.001% HA VAL 13 - HB VAL 122 22.90 +/- 6.94 0.261% * 0.0561% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HB VAL 122 21.57 +/- 4.91 0.147% * 0.0969% (0.28 1.0 1.00 0.02 0.02) = 0.001% HA VAL 13 - HB2 PRO 116 18.92 +/- 5.70 0.633% * 0.0147% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB3 PRO 35 26.93 +/- 8.90 0.339% * 0.0256% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HB3 LYS+ 55 20.80 +/- 4.81 0.119% * 0.0722% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HB VAL 13 18.48 +/- 4.34 0.268% * 0.0315% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB VAL 13 24.45 +/- 7.27 0.165% * 0.0509% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HB3 PRO 35 20.93 +/- 4.79 0.137% * 0.0500% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 LYS+ 55 21.34 +/- 5.85 0.138% * 0.0455% (0.13 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 PRO 35 21.78 +/- 6.01 0.286% * 0.0203% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB3 PRO 35 19.24 +/- 2.82 0.113% * 0.0493% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB3 LYS+ 55 27.30 +/- 7.83 0.085% * 0.0648% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 PRO 35 18.17 +/- 4.87 0.255% * 0.0180% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HB3 PRO 35 21.19 +/- 5.27 0.286% * 0.0158% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 PRO 116 13.17 +/- 2.98 0.467% * 0.0093% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 116 17.01 +/- 2.75 0.149% * 0.0254% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB2 PRO 116 18.64 +/- 4.95 0.253% * 0.0132% (0.04 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 3577 (8.27, 2.26, 32.16 ppm): 18 chemical-shift based assignments, quality = 0.143, support = 0.504, residual support = 3.37: HN ASN 89 - HB2 PRO 86 6.28 +/- 1.21 21.379% * 49.2313% (0.18 0.53 5.19) = 63.826% kept HN ASP- 115 - HB2 PRO 86 8.02 +/- 4.97 20.584% * 22.6715% (0.08 0.54 0.17) = 28.299% kept HN ALA 91 - HB2 PRO 86 9.32 +/- 1.18 7.025% * 9.9875% (0.05 0.38 0.02) = 4.255% kept HN ASP- 28 - HG3 MET 118 17.68 +/- 6.18 8.433% * 1.3850% (0.13 0.02 0.02) = 0.708% kept HN GLN 16 - HG3 MET 118 19.36 +/- 6.07 5.686% * 1.4576% (0.14 0.02 0.02) = 0.503% kept HN ASN 89 - HG3 MET 118 12.71 +/- 2.93 4.262% * 1.8905% (0.18 0.02 0.02) = 0.489% kept HN THR 106 - HB2 PRO 86 10.25 +/- 2.93 8.854% * 0.7086% (0.07 0.02 0.02) = 0.380% kept HN ASP- 115 - HG3 MET 118 10.50 +/- 1.68 5.638% * 0.8551% (0.08 0.02 0.02) = 0.292% kept HN ASP- 28 - HB2 PRO 86 15.90 +/- 4.01 2.851% * 1.3709% (0.13 0.02 0.02) = 0.237% kept HN HIS+ 7 - HG3 MET 118 24.96 +/- 7.31 1.960% * 1.6545% (0.16 0.02 0.02) = 0.197% kept HN GLN 16 - HB2 PRO 86 16.48 +/- 4.26 1.967% * 1.4428% (0.14 0.02 0.02) = 0.172% kept HN THR 106 - HG3 MET 118 15.83 +/- 4.30 3.734% * 0.7158% (0.07 0.02 0.02) = 0.162% kept HN HIS+ 8 - HG3 MET 118 24.69 +/- 7.35 1.556% * 1.4576% (0.14 0.02 0.02) = 0.138% kept HN HIS+ 8 - HB2 PRO 86 23.56 +/- 4.72 1.059% * 1.4428% (0.14 0.02 0.02) = 0.093% HN HIS+ 7 - HB2 PRO 86 23.86 +/- 4.78 0.770% * 1.6377% (0.16 0.02 0.02) = 0.076% HN LEU 9 - HG3 MET 118 24.18 +/- 7.42 1.579% * 0.7841% (0.07 0.02 0.02) = 0.075% HN ALA 91 - HG3 MET 118 15.41 +/- 2.63 1.755% * 0.5303% (0.05 0.02 0.02) = 0.056% HN LEU 9 - HB2 PRO 86 23.18 +/- 4.55 0.907% * 0.7762% (0.07 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 0 structures by 0.14 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): 12 chemical-shift based assignments, quality = 0.0622, support = 0.531, residual support = 1.89: HB VAL 65 - HB VAL 62 8.89 +/- 2.58 19.811% * 14.0490% (0.03 0.47 0.02) = 26.508% kept HA1 GLY 58 - HB VAL 62 11.37 +/- 2.42 10.298% * 26.4296% (0.02 1.24 2.73) = 25.921% kept HG3 ARG+ 53 - HB VAL 62 15.66 +/- 4.59 5.936% * 35.9140% (0.14 0.29 0.02) = 20.305% kept HB2 LEU 43 - HB VAL 62 8.87 +/- 2.16 16.979% * 8.0628% (0.08 0.11 0.02) = 13.039% kept HB2 GLU- 45 - HB VAL 62 7.38 +/- 3.25 28.296% * 4.2609% (0.04 0.11 10.22) = 11.483% kept HB VAL 125 - HB VAL 62 24.97 +/- 9.90 7.401% * 1.3197% (0.07 0.02 0.02) = 0.930% kept HB3 GLU- 75 - HB VAL 62 18.72 +/- 4.61 3.655% * 2.5199% (0.14 0.02 0.02) = 0.877% kept HB3 LYS+ 120 - HB VAL 62 23.28 +/- 5.37 1.523% * 2.6576% (0.15 0.02 0.02) = 0.385% kept HB3 GLU- 10 - HB VAL 62 21.29 +/- 4.94 2.703% * 0.6036% (0.03 0.02 0.02) = 0.155% kept HD3 LYS+ 110 - HB VAL 62 24.99 +/- 5.34 0.819% * 1.8624% (0.11 0.02 0.02) = 0.145% kept HB2 LYS+ 110 - HB VAL 62 23.99 +/- 5.01 0.918% * 1.6445% (0.09 0.02 0.02) = 0.144% kept HB VAL 87 - HB VAL 62 19.79 +/- 4.23 1.660% * 0.6761% (0.04 0.02 0.02) = 0.107% kept Distance limit 4.08 A violated in 8 structures by 1.63 A, kept. Not enough quality. Peak unassigned. Peak 3581 (0.96, 2.06, 32.18 ppm): 8 chemical-shift based assignments, quality = 0.0868, support = 3.55, residual support = 44.4: O QG2 VAL 62 - HB VAL 62 2.12 +/- 0.02 77.451% * 86.0701% (0.09 10.0 3.56 44.52) = 99.182% kept HG3 LYS+ 63 - HB VAL 62 6.54 +/- 1.15 4.088% * 13.0268% (0.12 1.0 2.24 29.72) = 0.792% kept HG12 ILE 29 - HB VAL 62 11.86 +/- 3.80 14.334% * 0.0800% (0.08 1.0 0.02 0.02) = 0.017% QG2 ILE 29 - HB VAL 62 9.57 +/- 3.13 2.431% * 0.0983% (0.10 1.0 0.02 0.02) = 0.004% HG LEU 74 - HB VAL 62 15.43 +/- 3.59 0.399% * 0.5547% (0.11 1.0 0.10 0.02) = 0.003% HG12 ILE 68 - HB VAL 62 11.05 +/- 1.86 0.689% * 0.0983% (0.10 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HB VAL 62 15.24 +/- 3.48 0.349% * 0.0338% (0.03 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 62 16.53 +/- 3.28 0.258% * 0.0379% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 3582 (0.75, 2.06, 32.18 ppm): 8 chemical-shift based assignments, quality = 0.117, support = 0.805, residual support = 1.15: HG3 LYS+ 66 - HB VAL 62 9.10 +/- 2.01 18.479% * 51.6750% (0.12 1.09 0.60) = 61.483% kept HG3 LYS+ 44 - HB VAL 62 7.38 +/- 3.07 30.427% * 11.9257% (0.12 0.25 3.35) = 23.364% kept QD1 LEU 9 - HB VAL 62 16.05 +/- 5.20 4.490% * 28.6321% (0.10 0.75 0.02) = 8.278% kept QD1 ILE 68 - HB VAL 62 9.33 +/- 2.30 17.614% * 5.1927% (0.07 0.20 0.02) = 5.889% kept HG LEU 74 - HB VAL 62 15.43 +/- 3.59 4.654% * 1.1765% (0.03 0.10 0.02) = 0.353% kept QG2 VAL 40 - HB VAL 62 9.63 +/- 2.68 13.915% * 0.2943% (0.04 0.02 0.02) = 0.264% kept HG12 ILE 100 - HB VAL 62 15.84 +/- 4.00 5.037% * 0.5745% (0.07 0.02 0.02) = 0.186% kept QD2 LEU 9 - HB VAL 62 16.49 +/- 5.72 5.384% * 0.5292% (0.07 0.02 0.02) = 0.183% kept Distance limit 5.50 A violated in 4 structures by 0.83 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): 13 chemical-shift based assignments, quality = 0.0784, support = 1.18, residual support = 4.27: QD2 LEU 9 - HB2 HIS+ 8 5.81 +/- 0.94 28.135% * 40.1597% (0.09 1.30 4.30) = 46.450% kept HB2 LEU 9 - HB2 HIS+ 8 6.15 +/- 0.82 22.631% * 32.9792% (0.08 1.13 4.30) = 30.683% kept QD1 LEU 9 - HB2 HIS+ 8 6.06 +/- 1.20 24.929% * 21.7661% (0.06 1.01 4.30) = 22.307% kept QG2 VAL 40 - HB2 HIS+ 8 17.06 +/- 5.87 5.936% * 0.8313% (0.12 0.02 0.02) = 0.203% kept QG2 ILE 101 - HB2 HIS+ 8 16.39 +/- 3.81 3.684% * 0.8594% (0.12 0.02 0.02) = 0.130% kept QG2 ILE 48 - HB2 HIS+ 8 16.43 +/- 2.84 1.387% * 0.9248% (0.13 0.02 0.02) = 0.053% QD1 ILE 68 - HB2 HIS+ 8 14.64 +/- 2.37 1.955% * 0.6199% (0.09 0.02 0.02) = 0.050% HG2 PRO 59 - HB2 HIS+ 8 20.64 +/- 5.58 1.795% * 0.5812% (0.08 0.02 0.02) = 0.043% HG LEU 67 - HB2 HIS+ 8 20.07 +/- 4.20 1.204% * 0.5425% (0.08 0.02 0.02) = 0.027% QG2 VAL 94 - HB2 HIS+ 8 16.39 +/- 4.96 4.137% * 0.1297% (0.02 0.02 0.02) = 0.022% QD1 ILE 19 - HB2 HIS+ 8 14.99 +/- 3.28 2.211% * 0.1678% (0.02 0.02 0.02) = 0.015% HG3 LYS+ 66 - HB2 HIS+ 8 20.35 +/- 4.93 0.982% * 0.2958% (0.04 0.02 0.02) = 0.012% HG LEU 74 - HB2 HIS+ 8 19.46 +/- 3.62 1.015% * 0.1425% (0.02 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3585 (0.55, 1.63, 32.60 ppm): 2 chemical-shift based assignments, quality = 0.101, support = 0.02, residual support = 0.02: T QD1 ILE 101 - HB2 HIS+ 8 16.30 +/- 3.75 63.423% * 91.3228% (0.10 10.00 0.02 0.02) = 94.805% kept HG13 ILE 101 - HB2 HIS+ 8 19.77 +/- 4.47 36.577% * 8.6772% (0.10 1.00 0.02 0.02) = 5.195% kept Distance limit 5.50 A violated in 20 structures by 10.02 A, eliminated. 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): 1 chemical-shift based assignment, quality = 0.115, support = 0.02, residual support = 0.02: HG13 ILE 48 - HB2 HIS+ 8 19.46 +/- 3.49 100.000% *100.0000% (0.12 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 13.96 A, eliminated. 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): 6 chemical-shift based assignments, quality = 0.119, support = 0.02, residual support = 0.02: T HG LEU 74 - HB2 HIS+ 8 19.46 +/- 3.62 15.163% * 76.5458% (0.13 10.00 0.02 0.02) = 74.381% kept HB ILE 68 - HB2 HIS+ 8 18.14 +/- 3.23 19.184% * 7.9828% (0.13 1.00 0.02 0.02) = 9.814% kept HB3 LYS+ 66 - HB2 HIS+ 8 19.77 +/- 4.67 16.214% * 5.1641% (0.09 1.00 0.02 0.02) = 5.366% kept HB2 LEU 74 - HB2 HIS+ 8 19.87 +/- 3.78 14.763% * 4.8418% (0.08 1.00 0.02 0.02) = 4.581% kept QG2 THR 106 - HB2 HIS+ 8 21.16 +/- 5.01 15.883% * 3.8857% (0.06 1.00 0.02 0.02) = 3.955% kept HG3 PRO 59 - HB2 HIS+ 8 20.66 +/- 5.66 18.792% * 1.5798% (0.03 1.00 0.02 0.02) = 1.903% kept Distance limit 5.50 A violated in 19 structures by 7.29 A, eliminated. Peak unassigned. Peak 3590 (1.63, 1.63, 32.60 ppm): 1 diagonal assignment: HB2 HIS+ 8 - HB2 HIS+ 8 (0.02) kept 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): 8 chemical-shift based assignments, quality = 0.0973, support = 0.02, residual support = 0.02: T HG LEU 90 - HB2 HIS+ 8 22.21 +/- 6.69 13.039% * 48.3563% (0.13 10.00 0.02 0.02) = 50.757% kept T HG LEU 74 - HB2 HIS+ 8 19.46 +/- 3.62 13.265% * 16.2165% (0.04 10.00 0.02 0.02) = 17.317% kept T HG3 LYS+ 108 - HB2 HIS+ 8 25.91 +/- 7.25 10.215% * 20.2815% (0.05 10.00 0.02 0.02) = 16.679% kept HB3 LYS+ 60 - HB2 HIS+ 8 21.66 +/- 4.78 11.550% * 4.6667% (0.13 1.00 0.02 0.02) = 4.339% kept HG3 LYS+ 55 - HB2 HIS+ 8 21.52 +/- 5.58 13.897% * 3.7702% (0.10 1.00 0.02 0.02) = 4.218% kept HD3 LYS+ 113 - HB2 HIS+ 8 25.71 +/- 7.62 11.096% * 3.5823% (0.10 1.00 0.02 0.02) = 3.200% kept HD3 LYS+ 44 - HB2 HIS+ 8 19.87 +/- 5.43 14.822% * 2.0281% (0.05 1.00 0.02 0.02) = 2.420% kept HB3 LEU 67 - HB2 HIS+ 8 19.44 +/- 3.53 12.116% * 1.0983% (0.03 1.00 0.02 0.02) = 1.071% kept Distance limit 5.50 A violated in 20 structures by 6.52 A, eliminated. Peak unassigned. Peak 3593 (4.27, 1.63, 32.60 ppm): 16 chemical-shift based assignments, quality = 0.0707, support = 2.24, residual support = 2.79: HA HIS+ 4 - HB2 HIS+ 8 7.42 +/- 2.55 33.534% * 81.0499% (0.07 2.31 2.87) = 96.948% kept HA PRO 59 - HB2 HIS+ 8 20.49 +/- 5.22 4.392% * 4.8153% (0.05 0.21 0.02) = 0.754% kept HA VAL 65 - HB2 HIS+ 8 21.09 +/- 5.88 8.803% * 1.2867% (0.13 0.02 0.02) = 0.404% kept HD3 PRO 59 - HB2 HIS+ 8 20.01 +/- 5.60 7.564% * 1.2307% (0.12 0.02 0.02) = 0.332% kept HA VAL 73 - HB2 HIS+ 8 19.76 +/- 5.94 7.487% * 0.8127% (0.08 0.02 0.02) = 0.217% kept HA PRO 52 - HB2 HIS+ 8 21.47 +/- 6.52 4.017% * 1.2307% (0.12 0.02 0.02) = 0.176% kept HA GLU- 56 - HB2 HIS+ 8 20.83 +/- 6.23 4.595% * 1.0189% (0.10 0.02 0.02) = 0.167% kept HA ARG+ 84 - HB2 HIS+ 8 24.32 +/- 6.11 3.536% * 1.3068% (0.13 0.02 0.02) = 0.165% kept HA GLU- 75 - HB2 HIS+ 8 21.08 +/- 5.53 3.620% * 1.2612% (0.13 0.02 0.02) = 0.163% kept HA2 GLY 114 - HB2 HIS+ 8 24.58 +/- 6.90 4.886% * 0.8625% (0.09 0.02 0.02) = 0.150% kept HA ALA 91 - HB2 HIS+ 8 22.15 +/- 6.77 3.260% * 1.1957% (0.12 0.02 0.02) = 0.139% kept HA ASN 89 - HB2 HIS+ 8 20.44 +/- 4.45 2.915% * 1.1884% (0.12 0.02 0.02) = 0.124% kept HA SER 85 - HB2 HIS+ 8 23.07 +/- 5.28 2.504% * 1.2307% (0.12 0.02 0.02) = 0.110% kept HA LEU 90 - HB2 HIS+ 8 21.46 +/- 6.39 4.372% * 0.4115% (0.04 0.02 0.02) = 0.064% HA LYS+ 108 - HB2 HIS+ 8 25.92 +/- 7.63 2.798% * 0.5004% (0.05 0.02 0.02) = 0.050% HA THR 106 - HB2 HIS+ 8 23.80 +/- 5.88 1.718% * 0.5977% (0.06 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 8 structures by 1.75 A, kept. Not enough quality. 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 = 0.349, support = 5.29, residual support = 41.9: HA ASN 89 - HB3 PRO 104 3.24 +/- 0.99 56.352% * 41.8428% (0.47 1.0 6.79 61.70) = 51.306% kept O HD2 PRO 104 - HB3 PRO 104 3.83 +/- 0.26 38.687% * 57.8334% (0.22 10.0 3.70 21.14) = 48.684% kept HD2 PRO 112 - HB3 PRO 104 12.44 +/- 2.00 1.827% * 0.1178% (0.45 1.0 0.02 0.02) = 0.005% HA ILE 48 - HB3 PRO 104 15.72 +/- 2.82 0.922% * 0.1739% (0.66 1.0 0.02 0.02) = 0.003% HD2 PRO 31 - HB3 PRO 104 11.34 +/- 2.82 2.212% * 0.0321% (0.12 1.0 0.02 0.02) = 0.002% 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 = 0.607, support = 4.93, residual support = 36.6: O HD3 PRO 104 - HB2 PRO 104 3.94 +/- 0.18 34.250% * 66.2163% (0.52 10.0 3.79 21.14) = 61.484% kept HA ASN 89 - HB2 PRO 104 3.58 +/- 0.35 44.622% * 31.6785% (0.74 1.0 6.77 61.70) = 38.322% kept HA ASN 89 - HB VAL 73 8.80 +/- 1.59 3.749% * 1.7295% (0.22 1.0 1.26 0.90) = 0.176% kept HB3 SER 27 - HB2 PRO 104 15.94 +/- 4.17 2.264% * 0.1159% (0.92 1.0 0.02 0.02) = 0.007% HD3 PRO 104 - HB VAL 73 7.46 +/- 2.03 9.911% * 0.0194% (0.15 1.0 0.02 4.91) = 0.005% HA ILE 48 - HB2 PRO 104 15.90 +/- 2.86 0.970% * 0.1011% (0.80 1.0 0.02 0.02) = 0.003% HA LEU 43 - HB2 PRO 104 14.93 +/- 2.95 1.066% * 0.0325% (0.26 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HB VAL 73 18.49 +/- 3.41 0.556% * 0.0340% (0.27 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HB2 PRO 104 16.45 +/- 2.67 0.631% * 0.0259% (0.21 1.0 0.02 0.02) = 0.000% HA ILE 48 - HB VAL 73 17.24 +/- 3.10 0.535% * 0.0296% (0.23 1.0 0.02 0.02) = 0.000% HA LEU 43 - HB VAL 73 15.17 +/- 2.22 0.769% * 0.0095% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HB VAL 73 16.29 +/- 2.84 0.678% * 0.0076% (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): 22 chemical-shift based assignments, quality = 0.351, support = 3.0, residual support = 10.5: T HB2 PRO 116 - HB3 PRO 86 5.67 +/- 5.56 15.819% * 48.7906% (0.30 10.00 3.43 10.71) = 49.223% kept T HB2 PRO 116 - HB2 PRO 86 5.21 +/- 5.61 19.681% * 21.7049% (0.14 10.00 2.98 10.71) = 27.243% kept HG3 PRO 116 - HB3 PRO 86 5.58 +/- 5.90 12.067% * 17.2671% (0.89 1.00 2.41 10.71) = 13.289% kept HG3 PRO 116 - HB2 PRO 86 5.34 +/- 5.86 18.769% * 6.8154% (0.40 1.00 2.14 10.71) = 8.158% kept HB3 LYS+ 55 - HB3 PRO 86 19.12 +/- 8.95 12.995% * 1.9143% (0.75 1.00 0.32 0.02) = 1.587% kept HB3 LYS+ 55 - HB2 PRO 86 19.02 +/- 8.48 6.680% * 0.7885% (0.33 1.00 0.30 0.02) = 0.336% kept HG3 PRO 104 - HB2 PRO 86 8.63 +/- 1.78 0.712% * 1.6059% (0.21 1.00 0.96 0.24) = 0.073% HB3 GLU- 109 - HB3 PRO 86 12.42 +/- 4.01 8.255% * 0.1380% (0.86 1.00 0.02 0.02) = 0.073% HB3 GLU- 109 - HB2 PRO 86 12.43 +/- 3.84 1.631% * 0.0614% (0.38 1.00 0.02 0.02) = 0.006% HG3 PRO 104 - HB3 PRO 86 8.77 +/- 1.83 0.683% * 0.0753% (0.47 1.00 0.02 0.24) = 0.003% HG2 PRO 112 - HB3 PRO 86 10.94 +/- 3.71 0.715% * 0.0588% (0.37 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - HB2 PRO 86 10.74 +/- 3.93 0.755% * 0.0262% (0.16 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB3 PRO 86 15.69 +/- 3.65 0.134% * 0.1402% (0.88 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB3 PRO 86 15.00 +/- 2.71 0.140% * 0.1241% (0.78 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - HB3 PRO 86 14.75 +/- 2.82 0.149% * 0.0925% (0.58 1.00 0.02 0.02) = 0.001% HB VAL 13 - HB3 PRO 86 19.88 +/- 4.71 0.069% * 0.1427% (0.89 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB2 PRO 86 14.72 +/- 3.00 0.160% * 0.0552% (0.34 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB2 PRO 86 15.68 +/- 3.37 0.135% * 0.0624% (0.39 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - HB2 PRO 86 14.83 +/- 2.54 0.132% * 0.0412% (0.26 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB2 PRO 86 19.55 +/- 4.70 0.068% * 0.0635% (0.40 1.00 0.02 0.02) = 0.000% HB ILE 29 - HB3 PRO 86 16.44 +/- 4.16 0.131% * 0.0221% (0.14 1.00 0.02 0.02) = 0.000% HB ILE 29 - HB2 PRO 86 16.33 +/- 3.86 0.120% * 0.0098% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 1 structures by 0.14 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 = 32.1: HN THR 79 - HB2 LYS+ 78 2.41 +/- 0.38 99.700% * 99.6604% (0.67 5.57 32.10) = 99.999% kept HN GLY 30 - HB2 LYS+ 78 19.75 +/- 3.81 0.300% * 0.3396% (0.63 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3610 (7.59, 2.40, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 5.65, residual support = 36.2: O HN LYS+ 78 - HB2 LYS+ 78 2.72 +/- 0.44 94.201% * 99.7575% (0.63 10.0 5.65 36.21) = 99.998% kept HD22 ASN 119 - HB2 LYS+ 78 18.51 +/- 6.51 3.780% * 0.0277% (0.18 1.0 0.02 0.02) = 0.001% HD21 ASN 15 - HB2 LYS+ 78 20.18 +/- 6.22 0.629% * 0.1090% (0.69 1.0 0.02 0.02) = 0.001% HN ASP- 25 - HB2 LYS+ 78 21.52 +/- 4.79 0.435% * 0.0585% (0.37 1.0 0.02 0.02) = 0.000% HN VAL 65 - HB2 LYS+ 78 22.36 +/- 6.33 0.508% * 0.0277% (0.18 1.0 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 LYS+ 78 21.65 +/- 4.99 0.448% * 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 = 1.13, residual support = 2.46: T QE TYR 83 - HB2 LYS+ 78 6.93 +/- 2.12 100.000% *100.0000% (0.20 10.00 1.13 2.46) = 100.000% kept Distance limit 5.50 A violated in 11 structures by 1.79 A, kept. Not enough quality. Peak unassigned. Peak 3612 (4.56, 2.40, 34.10 ppm): 8 chemical-shift based assignments, quality = 0.539, support = 1.71, residual support = 32.0: HA THR 79 - HB2 LYS+ 78 4.88 +/- 0.37 59.865% * 95.6471% (0.54 1.72 32.10) = 99.604% kept HA LYS+ 72 - HB2 LYS+ 78 12.48 +/- 3.49 8.503% * 1.1122% (0.54 0.02 0.02) = 0.165% kept HA VAL 73 - HB2 LYS+ 78 10.00 +/- 2.89 18.275% * 0.2391% (0.12 0.02 0.02) = 0.076% HA LEU 17 - HB2 LYS+ 78 18.25 +/- 4.97 3.446% * 1.0568% (0.51 0.02 0.02) = 0.063% HA ASN 89 - HB2 LYS+ 78 14.43 +/- 2.77 3.680% * 0.7591% (0.37 0.02 0.02) = 0.049% HA LEU 9 - HB2 LYS+ 78 24.06 +/- 6.14 3.718% * 0.3629% (0.18 0.02 0.02) = 0.023% HA GLU- 10 - HB2 LYS+ 78 24.44 +/- 5.36 1.521% * 0.5983% (0.29 0.02 0.02) = 0.016% HA ASP- 25 - HB2 LYS+ 78 22.80 +/- 5.39 0.991% * 0.2245% (0.11 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 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): 10 chemical-shift based assignments, quality = 0.324, support = 0.234, residual support = 0.332: HE22 GLN 102 - HG3 MET 126 21.06 +/- 9.56 11.561% * 66.4451% (0.42 0.23 0.50) = 65.488% kept QE PHE 34 - HG3 MET 126 19.61 +/- 9.00 13.460% * 22.7455% (0.10 0.32 0.02) = 26.100% kept HE ARG+ 53 - HG3 MET 126 28.03 +/-11.90 10.440% * 5.5165% (0.40 0.02 0.02) = 4.910% kept HZ PHE 34 - HG3 MET 126 22.03 +/- 9.91 7.762% * 1.4159% (0.10 0.02 0.02) = 0.937% kept HE22 GLN 102 - HB2 LYS+ 113 16.44 +/- 4.01 11.690% * 0.9241% (0.07 0.02 0.02) = 0.921% kept HZ2 TRP 51 - HG3 MET 126 24.74 +/-10.11 4.296% * 1.4159% (0.10 0.02 0.02) = 0.519% kept HE ARG+ 53 - HB2 LYS+ 113 25.48 +/- 7.80 6.361% * 0.8684% (0.06 0.02 0.02) = 0.471% kept QE PHE 34 - HB2 LYS+ 113 15.89 +/- 4.21 14.152% * 0.2229% (0.02 0.02 0.02) = 0.269% kept HZ2 TRP 51 - HB2 LYS+ 113 19.81 +/- 7.18 10.413% * 0.2229% (0.02 0.02 0.02) = 0.198% kept HZ PHE 34 - HB2 LYS+ 113 17.64 +/- 4.46 9.864% * 0.2229% (0.02 0.02 0.02) = 0.187% kept Distance limit 5.50 A violated in 14 structures by 3.85 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3615 (8.19, 2.24, 33.78 ppm): 14 chemical-shift based assignments, quality = 0.301, support = 0.02, residual support = 0.02: HN ALA 33 - HG3 MET 126 23.07 +/- 9.63 8.447% * 17.7382% (0.40 0.02 0.02) = 21.299% kept HN LYS+ 117 - HG3 MET 126 19.60 +/- 6.76 9.461% * 13.2287% (0.30 0.02 0.02) = 17.793% kept HN ASN 119 - HG3 MET 126 18.57 +/- 4.44 6.220% * 19.7349% (0.44 0.02 0.02) = 17.451% kept HN LYS+ 120 - HG3 MET 126 17.21 +/- 3.64 5.566% * 18.8770% (0.42 0.02 0.02) = 14.936% kept HN LYS+ 117 - HB2 LYS+ 113 11.09 +/- 1.58 15.975% * 2.0824% (0.05 0.02 0.02) = 4.729% kept HN GLU- 45 - HG3 MET 126 23.94 +/-10.03 6.314% * 5.0990% (0.11 0.02 0.02) = 4.577% kept HN SER 41 - HG3 MET 126 25.08 +/- 9.89 4.014% * 7.6748% (0.17 0.02 0.02) = 4.379% kept HN ASN 119 - HB2 LYS+ 113 14.23 +/- 2.77 9.801% * 3.1066% (0.07 0.02 0.02) = 4.329% kept HN LYS+ 120 - HB2 LYS+ 113 15.06 +/- 3.41 9.305% * 2.9715% (0.07 0.02 0.02) = 3.931% kept HN ALA 33 - HB2 LYS+ 113 19.18 +/- 5.90 9.712% * 2.7923% (0.06 0.02 0.02) = 3.855% kept HN ALA 11 - HG3 MET 126 27.66 +/- 8.53 2.139% * 4.0469% (0.09 0.02 0.02) = 1.231% kept HN ALA 11 - HB2 LYS+ 113 24.16 +/- 6.95 7.119% * 0.6370% (0.01 0.02 0.02) = 0.645% kept HN SER 41 - HB2 LYS+ 113 22.31 +/- 5.44 2.940% * 1.2081% (0.03 0.02 0.02) = 0.505% kept HN GLU- 45 - HB2 LYS+ 113 21.30 +/- 4.39 2.988% * 0.8027% (0.02 0.02 0.02) = 0.341% kept Distance limit 5.50 A violated in 16 structures by 2.77 A, eliminated. Peak unassigned. Peak 3616 (7.36, 2.11, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.192, support = 1.86, residual support = 29.8: O HE22 GLN 102 - HG3 GLN 102 3.13 +/- 0.59 81.282% * 99.8214% (0.19 10.0 1.86 29.80) = 99.993% kept HZ2 TRP 51 - HG3 GLN 102 12.41 +/- 4.95 10.426% * 0.0259% (0.05 1.0 0.02 0.02) = 0.003% HE ARG+ 53 - HG3 GLN 102 17.74 +/- 5.12 1.301% * 0.1009% (0.18 1.0 0.02 0.02) = 0.002% HZ PHE 34 - HG3 GLN 102 12.02 +/- 3.19 3.556% * 0.0259% (0.05 1.0 0.02 0.02) = 0.001% QE PHE 34 - HG3 GLN 102 11.34 +/- 2.66 3.435% * 0.0259% (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): 7 chemical-shift based assignments, quality = 0.157, support = 0.02, residual support = 0.02: HN LYS+ 120 - HG3 GLN 102 14.70 +/- 5.22 14.712% * 21.8485% (0.19 0.02 0.02) = 22.225% kept HN LYS+ 117 - HG3 GLN 102 12.90 +/- 4.89 20.137% * 15.3111% (0.13 0.02 0.02) = 21.318% kept HN ALA 33 - HG3 GLN 102 14.83 +/- 3.30 14.551% * 20.5305% (0.18 0.02 0.02) = 20.655% kept HN ASN 119 - HG3 GLN 102 14.42 +/- 4.60 12.288% * 22.8414% (0.20 0.02 0.02) = 19.406% kept HN GLU- 45 - HG3 GLN 102 15.19 +/- 3.99 17.525% * 5.9017% (0.05 0.02 0.02) = 7.151% kept HN SER 41 - HG3 GLN 102 18.06 +/- 3.22 8.656% * 8.8829% (0.08 0.02 0.02) = 5.316% kept HN ALA 11 - HG3 GLN 102 18.78 +/- 5.17 12.133% * 4.6839% (0.04 0.02 0.02) = 3.929% kept Distance limit 5.50 A violated in 16 structures by 3.52 A, eliminated. Peak unassigned. Peak 3618 (8.92, 2.11, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.151, support = 4.73, residual support = 29.8: HN GLN 102 - HG3 GLN 102 3.51 +/- 0.80 62.576% * 99.4926% (0.15 4.73 29.80) = 99.896% kept HN PHE 21 - HG3 GLN 102 9.23 +/- 3.20 15.491% * 0.2174% (0.08 0.02 0.02) = 0.054% HN ARG+ 22 - HG3 GLN 102 9.85 +/- 3.53 12.345% * 0.1289% (0.05 0.02 0.02) = 0.026% HN THR 96 - HG3 GLN 102 11.40 +/- 3.86 9.587% * 0.1610% (0.06 0.02 0.02) = 0.025% 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 = 1.67, residual support = 7.15: O HN LYS+ 66 - HB2 LYS+ 66 2.84 +/- 0.40 93.940% * 99.8153% (0.95 10.0 1.67 7.15) = 99.997% kept HN LYS+ 66 - HB3 LYS+ 72 13.14 +/- 3.75 4.446% * 0.0340% (0.27 1.0 0.02 0.02) = 0.002% HN GLU- 54 - HB2 LYS+ 66 15.25 +/- 2.95 0.875% * 0.1174% (0.93 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HB3 LYS+ 72 19.92 +/- 4.53 0.739% * 0.0333% (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 = 1.69, residual support = 29.8: O HE21 GLN 102 - HG3 GLN 102 3.56 +/- 0.61 100.000% *100.0000% (0.20 10.0 1.69 29.80) = 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 = 0.19, support = 0.02, residual support = 0.414: HE21 GLN 102 - HG3 MET 126 21.23 +/- 9.44 42.854% * 86.3993% (0.22 0.02 0.50) = 82.650% kept HE21 GLN 102 - HB2 LYS+ 113 16.87 +/- 4.12 57.146% * 13.6007% (0.03 0.02 0.02) = 17.350% kept Distance limit 5.50 A violated in 18 structures by 8.87 A, eliminated. Peak unassigned. Peak 3622 (-0.03, 1.85, 33.99 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 1.14, residual support = 2.18: T QD1 LEU 74 - HB3 LYS+ 72 6.41 +/- 1.95 100.000% *100.0000% (0.10 10.00 1.14 2.18) = 100.000% kept Distance limit 5.50 A violated in 9 structures by 1.40 A, kept. Not enough quality. Peak unassigned. Peak 3623 (0.01, 2.21, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.372, support = 0.428, residual support = 0.178: QG2 ILE 19 - HG2 MET 126 17.32 +/- 7.38 8.992% * 91.9921% (0.39 0.53 0.21) = 79.822% kept QG2 ILE 19 - HG2 GLN 16 4.53 +/- 1.23 64.539% * 2.1643% (0.24 0.02 0.02) = 13.478% kept QG2 ILE 19 - HG3 MET 126 16.95 +/- 7.77 11.065% * 4.7433% (0.53 0.02 0.21) = 5.064% kept QG2 ILE 19 - HG2 GLN 102 9.45 +/- 1.95 15.405% * 1.1003% (0.12 0.02 0.02) = 1.636% kept Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. 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): 1 chemical-shift based assignment, quality = 0.373, support = 0.02, residual support = 0.02: HN ASP- 82 - HB2 HIS+ 8 25.75 +/- 7.56 100.000% *100.0000% (0.37 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 20.35 A, eliminated. Peak unassigned. Peak 3626 (8.25, 1.67, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.21, support = 1.33, residual support = 9.7: HN HIS+ 7 - HB2 HIS+ 8 4.37 +/- 1.06 53.156% * 52.2874% (0.20 1.45 11.49) = 83.660% kept HN LYS+ 81 - HB2 HIS+ 8 26.58 +/- 7.38 12.900% * 39.1989% (0.29 0.75 0.62) = 15.221% kept HN GLU- 12 - HB2 HIS+ 8 10.13 +/- 3.02 22.746% * 1.1865% (0.32 0.02 0.02) = 0.812% kept HN GLN 16 - HB2 HIS+ 8 14.22 +/- 4.53 4.465% * 0.8848% (0.24 0.02 0.02) = 0.119% kept HN GLY 58 - HB2 HIS+ 8 20.03 +/- 5.59 2.394% * 0.8848% (0.24 0.02 0.02) = 0.064% HN ASP- 115 - HB2 HIS+ 8 23.77 +/- 6.22 0.965% * 1.2626% (0.34 0.02 0.02) = 0.037% HN LEU 67 - HB2 HIS+ 8 19.20 +/- 4.24 0.907% * 1.0453% (0.29 0.02 0.02) = 0.029% HN THR 106 - HB2 HIS+ 8 23.45 +/- 5.50 0.513% * 1.3200% (0.36 0.02 0.02) = 0.020% HN MET 118 - HB2 HIS+ 8 24.10 +/- 6.50 0.665% * 0.9932% (0.27 0.02 0.02) = 0.020% HN SER 49 - HB2 HIS+ 8 19.71 +/- 3.98 0.714% * 0.6658% (0.18 0.02 0.02) = 0.014% HN ASN 89 - HB2 HIS+ 8 21.15 +/- 4.31 0.575% * 0.2707% (0.07 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3627 (3.68, 1.67, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.216, support = 1.05, residual support = 2.07: HB2 HIS+ 4 - HB2 HIS+ 8 8.55 +/- 2.67 47.591% * 32.1613% (0.14 1.30 2.87) = 66.898% kept HA LYS+ 81 - HB2 HIS+ 8 26.75 +/- 7.48 12.098% * 44.9195% (0.37 0.69 0.62) = 23.752% kept HA ILE 48 - HB2 HIS+ 8 19.30 +/- 3.65 9.070% * 19.4780% (0.37 0.29 0.02) = 7.722% kept HA SER 27 - HB2 HIS+ 8 19.11 +/- 6.24 14.627% * 1.2211% (0.34 0.02 0.02) = 0.781% kept HD2 PRO 52 - HB2 HIS+ 8 20.19 +/- 6.70 10.856% * 1.2966% (0.37 0.02 0.02) = 0.615% kept HA ASN 89 - HB2 HIS+ 8 20.44 +/- 4.45 5.759% * 0.9235% (0.26 0.02 0.02) = 0.232% kept Distance limit 5.50 A violated in 13 structures by 2.77 A, kept. Peak 3628 (1.67, 1.67, 33.13 ppm): 1 diagonal assignment: HB2 HIS+ 8 - HB2 HIS+ 8 (0.21) kept 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 = 0.589, support = 4.83, residual support = 26.1: O HN LYS+ 20 - HB2 LYS+ 20 3.12 +/- 0.53 49.084% * 44.4652% (0.52 10.0 4.72 26.06) = 50.000% kept O HN LYS+ 20 - HB3 LYS+ 20 3.42 +/- 0.50 39.388% * 55.4071% (0.65 10.0 4.95 26.06) = 49.997% kept HN VAL 73 - HB3 LYS+ 20 10.62 +/- 2.76 4.381% * 0.0143% (0.17 1.0 0.02 0.02) = 0.001% HN VAL 73 - HB2 LYS+ 20 10.15 +/- 2.50 2.963% * 0.0115% (0.14 1.0 0.02 0.02) = 0.001% HN THR 39 - HB3 LYS+ 20 13.91 +/- 2.37 0.738% * 0.0236% (0.28 1.0 0.02 0.02) = 0.000% HN THR 39 - HB2 LYS+ 20 13.86 +/- 2.14 0.684% * 0.0189% (0.22 1.0 0.02 0.02) = 0.000% HN SER 85 - HB3 LYS+ 20 13.12 +/- 3.63 1.034% * 0.0114% (0.13 1.0 0.02 0.02) = 0.000% HN SER 85 - HB2 LYS+ 20 12.93 +/- 3.44 1.047% * 0.0091% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 80 - HB3 LYS+ 20 17.12 +/- 3.24 0.323% * 0.0215% (0.25 1.0 0.02 0.02) = 0.000% HN VAL 80 - HB2 LYS+ 20 16.61 +/- 3.25 0.358% * 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 = 0.554, support = 3.41, residual support = 10.5: T HD3 PRO 31 - HB3 LYS+ 20 5.00 +/- 1.64 16.971% * 47.9432% (0.61 10.00 3.47 11.21) = 53.358% kept T HD3 PRO 31 - HB2 LYS+ 20 5.08 +/- 1.56 14.504% * 40.8545% (0.52 10.00 3.61 11.21) = 38.858% kept HA1 GLY 30 - HB3 LYS+ 20 5.74 +/- 1.85 11.918% * 3.4226% (0.37 1.00 2.35 0.97) = 2.675% kept HA1 GLY 30 - HB2 LYS+ 20 5.86 +/- 1.88 11.568% * 2.3920% (0.32 1.00 1.93 0.97) = 1.815% kept HA ASN 89 - HB3 LYS+ 20 8.38 +/- 3.36 10.922% * 1.9949% (0.29 1.00 1.73 2.58) = 1.429% kept HA ASN 89 - HB2 LYS+ 20 8.30 +/- 3.08 9.727% * 2.0141% (0.25 1.00 2.05 2.58) = 1.285% kept HA1 GLY 71 - HB3 LYS+ 20 10.56 +/- 3.91 9.546% * 0.6685% (0.59 1.00 0.29 0.02) = 0.418% kept HA1 GLY 71 - HB2 LYS+ 20 10.36 +/- 3.41 3.774% * 0.6156% (0.50 1.00 0.31 0.02) = 0.152% kept HA ILE 48 - HB3 LYS+ 20 9.74 +/- 2.39 3.046% * 0.0165% (0.21 1.00 0.02 0.02) = 0.003% HA ILE 48 - HB2 LYS+ 20 10.05 +/- 2.07 2.380% * 0.0141% (0.18 1.00 0.02 0.02) = 0.002% HB3 SER 69 - HB2 LYS+ 20 10.53 +/- 1.74 2.390% * 0.0117% (0.15 1.00 0.02 0.02) = 0.002% HB3 SER 69 - HB3 LYS+ 20 10.53 +/- 1.54 1.858% * 0.0138% (0.18 1.00 0.02 0.02) = 0.002% HA VAL 80 - HB3 LYS+ 20 14.97 +/- 3.30 0.657% * 0.0207% (0.26 1.00 0.02 0.02) = 0.001% HA VAL 80 - HB2 LYS+ 20 14.48 +/- 3.30 0.740% * 0.0177% (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): 24 chemical-shift based assignments, quality = 0.493, support = 1.65, residual support = 5.36: HG3 PRO 31 - HB2 LYS+ 20 6.01 +/- 1.79 12.509% * 12.1173% (0.59 1.00 2.53 11.21) = 24.085% kept HG3 PRO 31 - HB3 LYS+ 20 5.95 +/- 1.76 13.236% * 10.7373% (0.70 1.00 1.91 11.21) = 22.584% kept T HB2 PRO 116 - HB3 LYS+ 20 11.85 +/- 4.81 3.122% * 39.5739% (0.40 10.00 1.23 0.24) = 19.630% kept T HB2 PRO 116 - HB2 LYS+ 20 11.87 +/- 4.61 5.388% * 22.5653% (0.34 10.00 0.83 0.24) = 19.320% kept HB ILE 29 - HB3 LYS+ 20 6.73 +/- 1.36 9.071% * 3.6727% (0.22 1.00 2.10 0.28) = 5.294% kept HB ILE 29 - HB2 LYS+ 20 6.84 +/- 1.33 8.628% * 2.8150% (0.18 1.00 1.89 0.28) = 3.859% kept HG3 PRO 116 - HB3 LYS+ 20 11.76 +/- 5.00 5.398% * 2.3881% (0.65 1.00 0.46 0.24) = 2.048% kept HG3 PRO 116 - HB2 LYS+ 20 11.83 +/- 4.79 6.559% * 1.8963% (0.55 1.00 0.43 0.24) = 1.976% kept T HB3 LYS+ 55 - HB3 LYS+ 20 14.37 +/- 3.53 1.523% * 1.1098% (0.69 10.00 0.02 0.02) = 0.269% kept HB2 GLU- 75 - HB2 LYS+ 20 11.05 +/- 2.71 2.560% * 0.6381% (0.52 1.00 0.15 0.02) = 0.260% kept HB2 GLU- 75 - HB3 LYS+ 20 11.71 +/- 2.49 1.963% * 0.7678% (0.61 1.00 0.16 0.02) = 0.239% kept T HB3 LYS+ 55 - HB2 LYS+ 20 14.48 +/- 3.46 1.362% * 0.9457% (0.59 10.00 0.02 0.02) = 0.205% kept HG3 PRO 104 - HB3 LYS+ 20 8.33 +/- 3.11 8.131% * 0.0349% (0.22 1.00 0.02 0.02) = 0.045% HG3 PRO 104 - HB2 LYS+ 20 8.06 +/- 3.04 9.421% * 0.0298% (0.18 1.00 0.02 0.02) = 0.045% HB VAL 13 - HB2 LYS+ 20 13.26 +/- 2.84 2.596% * 0.0865% (0.54 1.00 0.02 0.02) = 0.036% HB VAL 13 - HB3 LYS+ 20 13.06 +/- 2.79 1.903% * 0.1015% (0.63 1.00 0.02 0.02) = 0.031% HB VAL 122 - HB2 LYS+ 20 17.35 +/- 4.87 1.257% * 0.0806% (0.50 1.00 0.02 0.02) = 0.016% HB VAL 122 - HB3 LYS+ 20 17.61 +/- 4.99 1.045% * 0.0946% (0.59 1.00 0.02 0.02) = 0.016% HB3 GLU- 109 - HB3 LYS+ 20 15.36 +/- 3.16 0.989% * 0.0907% (0.56 1.00 0.02 0.02) = 0.014% HB3 GLU- 109 - HB2 LYS+ 20 15.28 +/- 3.15 0.899% * 0.0773% (0.48 1.00 0.02 0.02) = 0.011% HG2 PRO 112 - HB3 LYS+ 20 15.28 +/- 4.08 0.654% * 0.0732% (0.45 1.00 0.02 0.02) = 0.008% HG2 PRO 112 - HB2 LYS+ 20 15.31 +/- 4.03 0.718% * 0.0624% (0.39 1.00 0.02 0.02) = 0.007% HB3 PRO 35 - HB3 LYS+ 20 16.45 +/- 1.77 0.547% * 0.0224% (0.14 1.00 0.02 0.02) = 0.002% HB3 PRO 35 - HB2 LYS+ 20 16.35 +/- 1.47 0.522% * 0.0191% (0.12 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 3638 (2.73, 1.37, 36.77 ppm): 12 chemical-shift based assignments, quality = 0.535, support = 1.98, residual support = 19.5: HE3 LYS+ 20 - HB2 LYS+ 20 3.36 +/- 1.08 35.023% * 17.3782% (0.46 2.33 26.06) = 40.728% kept HE3 LYS+ 20 - HB3 LYS+ 20 3.74 +/- 0.77 25.881% * 16.8081% (0.54 1.92 26.06) = 29.110% kept HA1 GLY 58 - HB3 LYS+ 20 10.56 +/- 4.07 10.704% * 17.6145% (0.67 1.60 0.40) = 12.617% kept HB3 PHE 21 - HB3 LYS+ 20 6.19 +/- 0.79 7.179% * 16.5666% (0.67 1.53 8.81) = 7.958% kept HB3 PHE 21 - HB2 LYS+ 20 6.16 +/- 0.70 6.768% * 12.4717% (0.57 1.35 8.81) = 5.648% kept HA1 GLY 58 - HB2 LYS+ 20 10.78 +/- 3.71 3.112% * 17.4849% (0.57 1.87 0.40) = 3.641% kept HB3 ASP- 115 - HB3 LYS+ 20 13.50 +/- 5.26 3.188% * 0.9346% (0.70 0.08 0.02) = 0.199% kept HB3 ASP- 115 - HB2 LYS+ 20 13.35 +/- 5.29 6.237% * 0.1952% (0.60 0.02 0.02) = 0.081% HB3 HIS+ 6 - HB3 LYS+ 20 18.57 +/- 3.80 0.468% * 0.1834% (0.56 0.02 0.02) = 0.006% HB3 HIS+ 6 - HB2 LYS+ 20 18.78 +/- 3.93 0.480% * 0.1563% (0.48 0.02 0.02) = 0.005% HB2 HIS+ 5 - HB3 LYS+ 20 19.12 +/- 4.81 0.493% * 0.1115% (0.34 0.02 0.02) = 0.004% HB2 HIS+ 5 - HB2 LYS+ 20 19.36 +/- 4.78 0.468% * 0.0950% (0.29 0.02 0.02) = 0.003% 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 = 0.543, support = 1.7, residual support = 3.32: QB ALA 33 - HG2 GLU- 18 6.05 +/- 2.98 36.370% * 47.2961% (0.54 2.05 4.59) = 64.480% kept HG3 LYS+ 32 - HG2 GLU- 18 8.08 +/- 3.50 21.930% * 22.0226% (0.54 0.96 1.24) = 18.104% kept HG LEU 74 - HG2 GLU- 18 10.99 +/- 3.35 15.342% * 28.9619% (0.56 1.22 0.78) = 16.656% kept QG2 THR 96 - HG2 GLU- 18 10.60 +/- 2.87 13.600% * 1.1726% (0.30 0.09 0.19) = 0.598% kept HD3 LYS+ 111 - HG2 GLU- 18 17.38 +/- 5.59 9.094% * 0.4278% (0.50 0.02 0.02) = 0.146% kept HG3 PRO 59 - HG2 GLU- 18 17.90 +/- 4.50 3.663% * 0.1189% (0.14 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 4 structures by 0.53 A, kept. Peak 3640 (0.84, 1.89, 37.09 ppm): 15 chemical-shift based assignments, quality = 0.297, support = 1.64, residual support = 19.0: QD2 LEU 17 - HG2 GLU- 18 5.70 +/- 1.28 18.245% * 27.9128% (0.25 1.00 2.39 42.31) = 43.613% kept QG1 VAL 94 - HG2 GLU- 18 7.16 +/- 3.63 16.581% * 20.8930% (0.39 1.00 1.17 1.66) = 29.668% kept QD2 LEU 90 - HG2 GLU- 18 8.70 +/- 5.27 9.800% * 13.9696% (0.19 1.00 1.57 0.23) = 11.725% kept HG LEU 74 - HG2 GLU- 18 10.99 +/- 3.35 3.111% * 12.2802% (0.22 1.00 1.22 0.78) = 3.272% kept HG2 LYS+ 113 - HG2 GLU- 18 16.95 +/- 7.70 6.630% * 4.7615% (0.43 1.00 0.24 0.02) = 2.703% kept QD1 LEU 90 - HG2 GLU- 18 8.80 +/- 4.33 7.723% * 3.8735% (0.11 1.00 0.75 0.23) = 2.562% kept T QG1 VAL 13 - HG2 GLU- 18 10.57 +/- 2.72 5.109% * 4.8182% (0.52 10.00 0.02 0.02) = 2.108% kept T QD1 ILE 29 - HG2 GLU- 18 11.20 +/- 1.72 4.181% * 5.1161% (0.55 10.00 0.02 0.02) = 1.832% kept HG3 LYS+ 113 - HG2 GLU- 18 16.61 +/- 7.52 4.543% * 3.5274% (0.32 1.00 0.24 0.02) = 1.372% kept HB ILE 101 - HG2 GLU- 18 12.27 +/- 3.84 7.375% * 1.4131% (0.30 1.00 0.10 0.02) = 0.892% kept QG2 VAL 13 - HG2 GLU- 18 10.23 +/- 1.87 3.290% * 0.4681% (0.50 1.00 0.02 0.02) = 0.132% kept QG2 ILE 100 - HG2 GLU- 18 10.71 +/- 3.32 7.025% * 0.0914% (0.10 1.00 0.02 0.02) = 0.055% QD2 LEU 67 - HG2 GLU- 18 10.96 +/- 2.64 5.576% * 0.0805% (0.09 1.00 0.02 0.02) = 0.038% HG2 LYS+ 117 - HG2 GLU- 18 18.69 +/- 5.91 0.397% * 0.4360% (0.47 1.00 0.02 0.02) = 0.015% HG3 LYS+ 117 - HG2 GLU- 18 18.11 +/- 5.56 0.416% * 0.3585% (0.39 1.00 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3641 (0.68, 1.89, 37.09 ppm): 7 chemical-shift based assignments, quality = 0.479, support = 1.55, residual support = 2.41: QD1 ILE 19 - HG2 GLU- 18 5.74 +/- 1.28 30.176% * 30.0016% (0.45 1.49 2.71) = 37.040% kept HG12 ILE 19 - HG2 GLU- 18 6.68 +/- 1.41 20.037% * 42.7309% (0.50 1.89 2.71) = 35.029% kept QG2 VAL 94 - HG2 GLU- 18 7.64 +/- 2.74 25.668% * 26.3213% (0.49 1.21 1.66) = 27.642% kept QG1 VAL 62 - HG2 GLU- 18 14.36 +/- 4.01 10.512% * 0.4643% (0.52 0.02 0.02) = 0.200% kept HB2 LEU 9 - HG2 GLU- 18 15.36 +/- 5.92 7.197% * 0.1552% (0.17 0.02 0.02) = 0.046% HG LEU 67 - HG2 GLU- 18 13.61 +/- 3.11 4.631% * 0.1716% (0.19 0.02 0.02) = 0.033% HG2 PRO 59 - HG2 GLU- 18 17.65 +/- 4.73 1.780% * 0.1552% (0.17 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 3642 (0.39, 2.13, 36.88 ppm): 3 chemical-shift based assignments, quality = 0.395, support = 1.57, residual support = 2.27: QD1 ILE 48 - HG3 GLU- 56 8.34 +/- 2.19 42.937% * 57.1152% (0.44 1.75 2.27) = 66.689% kept HG12 ILE 48 - HG3 GLU- 56 9.73 +/- 2.78 29.096% * 22.6919% (0.44 0.70 2.27) = 17.954% kept HG13 ILE 48 - HG3 GLU- 56 9.67 +/- 2.62 27.967% * 20.1929% (0.15 1.78 2.27) = 15.357% kept Distance limit 5.50 A violated in 14 structures by 2.18 A, kept. Peak 3643 (4.23, 2.13, 36.90 ppm): 20 chemical-shift based assignments, quality = 0.113, support = 2.77, residual support = 8.6: O HA GLU- 56 - HG3 GLU- 56 3.34 +/- 0.48 52.216% * 54.5159% (0.09 10.0 2.93 9.27) = 92.667% kept HB3 SER 49 - HG3 GLU- 56 10.32 +/- 3.79 6.403% * 9.6344% (0.37 1.0 0.87 0.20) = 2.008% kept HA SER 49 - HG3 GLU- 56 9.51 +/- 2.91 4.380% * 12.6639% (0.46 1.0 0.93 0.20) = 1.806% kept HA GLU- 54 - HG3 GLU- 56 7.10 +/- 1.78 11.911% * 4.4442% (0.44 1.0 0.33 0.33) = 1.723% kept HA PRO 59 - HG3 GLU- 56 8.63 +/- 1.29 4.557% * 6.6256% (0.26 1.0 0.85 0.02) = 0.983% kept HA ASN 89 - HG3 GLU- 56 17.45 +/- 5.43 2.110% * 8.7310% (0.43 1.0 0.68 0.02) = 0.600% kept HA LYS+ 44 - HG3 GLU- 56 14.11 +/- 4.53 3.109% * 1.3202% (0.08 1.0 0.58 0.02) = 0.134% kept HA ALA 42 - HG3 GLU- 56 16.94 +/- 4.56 2.103% * 0.2390% (0.40 1.0 0.02 0.02) = 0.016% HA GLU- 18 - HG3 GLU- 56 17.13 +/- 5.74 1.690% * 0.2749% (0.46 1.0 0.02 0.02) = 0.015% HA HIS+ 4 - HG3 GLU- 56 18.37 +/- 9.84 3.321% * 0.1034% (0.17 1.0 0.02 0.02) = 0.011% HA LYS+ 110 - HG3 GLU- 56 23.64 +/- 7.46 1.042% * 0.2301% (0.38 1.0 0.02 0.02) = 0.008% HA HIS+ 8 - HG3 GLU- 56 19.79 +/- 6.46 0.937% * 0.2471% (0.41 1.0 0.02 0.02) = 0.008% HA2 GLY 114 - HG3 GLU- 56 22.53 +/- 7.05 1.845% * 0.0766% (0.13 1.0 0.02 0.02) = 0.005% HA GLU- 109 - HG3 GLU- 56 23.01 +/- 7.10 0.991% * 0.1034% (0.17 1.0 0.02 0.02) = 0.003% HA VAL 73 - HG3 GLU- 56 19.27 +/- 4.93 0.946% * 0.1073% (0.18 1.0 0.02 0.02) = 0.003% HA GLU- 12 - HG3 GLU- 56 20.64 +/- 5.21 0.457% * 0.2105% (0.35 1.0 0.02 0.02) = 0.003% HB3 HIS+ 14 - HG3 GLU- 56 20.00 +/- 6.84 0.688% * 0.1235% (0.21 1.0 0.02 0.02) = 0.003% HA ALA 11 - HG3 GLU- 56 20.65 +/- 5.94 0.484% * 0.1560% (0.26 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HG3 GLU- 56 24.24 +/- 6.75 0.403% * 0.1449% (0.24 1.0 0.02 0.02) = 0.002% HA ASP- 82 - HG3 GLU- 56 23.59 +/- 6.43 0.406% * 0.0482% (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 3644 (4.23, 2.46, 36.90 ppm): 40 chemical-shift based assignments, quality = 0.374, support = 2.62, residual support = 7.95: HA ALA 42 - HG3 GLU- 45 5.96 +/- 2.14 13.039% * 20.6829% (0.52 2.31 5.98) = 31.853% kept HA ALA 42 - HG2 GLU- 45 6.02 +/- 2.18 12.926% * 12.3369% (0.28 2.57 5.98) = 18.835% kept HA LYS+ 44 - HG3 GLU- 45 5.10 +/- 0.61 15.908% * 7.3621% (0.10 4.32 20.14) = 13.833% kept HA SER 49 - HG3 GLU- 45 8.58 +/- 1.89 4.564% * 21.9189% (0.60 2.14 2.87) = 11.817% kept HB3 SER 49 - HG3 GLU- 45 8.28 +/- 2.26 6.018% * 11.6255% (0.48 1.40 2.87) = 8.264% kept HA LYS+ 44 - HG2 GLU- 45 5.21 +/- 0.71 13.661% * 4.0825% (0.05 4.47 20.14) = 6.587% kept HA SER 49 - HG2 GLU- 45 8.99 +/- 2.04 3.654% * 12.0794% (0.32 2.20 2.87) = 5.213% kept HB3 SER 49 - HG2 GLU- 45 8.68 +/- 2.33 5.800% * 3.9892% (0.26 0.90 2.87) = 2.733% kept HA PRO 59 - HG3 GLU- 45 12.19 +/- 2.52 1.827% * 1.5755% (0.34 0.27 0.02) = 0.340% kept HA PRO 59 - HG2 GLU- 45 12.30 +/- 2.14 1.573% * 0.8433% (0.18 0.27 0.02) = 0.157% kept HA GLU- 56 - HG3 GLU- 45 14.86 +/- 3.53 1.255% * 0.7766% (0.12 0.38 0.02) = 0.115% kept HA ASN 89 - HG3 GLU- 45 16.13 +/- 4.07 2.052% * 0.1915% (0.56 0.02 0.02) = 0.046% HA GLU- 18 - HG3 GLU- 45 15.08 +/- 3.87 1.782% * 0.2064% (0.60 0.02 0.02) = 0.043% HA GLU- 18 - HG2 GLU- 45 15.49 +/- 4.40 2.060% * 0.1105% (0.32 0.02 0.02) = 0.027% HA ASN 89 - HG2 GLU- 45 16.44 +/- 4.26 2.129% * 0.1025% (0.30 0.02 0.02) = 0.026% HA GLU- 54 - HG3 GLU- 45 16.47 +/- 3.23 0.548% * 0.1996% (0.58 0.02 0.02) = 0.013% HA LYS+ 110 - HG3 GLU- 45 22.75 +/- 6.26 0.605% * 0.1728% (0.51 0.02 0.02) = 0.012% HA VAL 73 - HG3 GLU- 45 16.05 +/- 3.02 0.956% * 0.0806% (0.24 0.02 0.02) = 0.009% HA HIS+ 8 - HG3 GLU- 45 19.97 +/- 4.81 0.367% * 0.1855% (0.54 0.02 0.02) = 0.008% HA GLU- 54 - HG2 GLU- 45 16.84 +/- 3.54 0.479% * 0.1069% (0.31 0.02 0.02) = 0.006% HA LYS+ 110 - HG2 GLU- 45 23.03 +/- 6.35 0.517% * 0.0925% (0.27 0.02 0.02) = 0.006% HA HIS+ 4 - HG3 GLU- 45 18.74 +/- 6.24 0.592% * 0.0776% (0.23 0.02 0.02) = 0.005% HA GLU- 12 - HG3 GLU- 45 21.61 +/- 4.24 0.287% * 0.1581% (0.46 0.02 0.02) = 0.005% HA GLU- 109 - HG3 GLU- 45 21.82 +/- 5.73 0.492% * 0.0776% (0.23 0.02 0.02) = 0.005% HA2 GLY 114 - HG3 GLU- 45 20.24 +/- 5.85 0.607% * 0.0575% (0.17 0.02 0.02) = 0.004% HA VAL 73 - HG2 GLU- 45 16.19 +/- 3.20 0.787% * 0.0431% (0.13 0.02 0.02) = 0.004% HA ALA 11 - HG3 GLU- 45 21.58 +/- 4.53 0.287% * 0.1171% (0.34 0.02 0.02) = 0.004% HA HIS+ 8 - HG2 GLU- 45 20.24 +/- 5.04 0.337% * 0.0993% (0.29 0.02 0.02) = 0.004% HA LYS+ 108 - HG3 GLU- 45 23.10 +/- 4.97 0.289% * 0.1088% (0.32 0.02 0.02) = 0.004% HA GLU- 56 - HG2 GLU- 45 15.02 +/- 3.95 1.286% * 0.0219% (0.06 0.02 0.02) = 0.003% HA GLU- 12 - HG2 GLU- 45 21.80 +/- 4.57 0.278% * 0.0846% (0.25 0.02 0.02) = 0.003% HB3 HIS+ 14 - HG3 GLU- 45 21.37 +/- 3.29 0.247% * 0.0927% (0.27 0.02 0.02) = 0.003% HA HIS+ 4 - HG2 GLU- 45 19.04 +/- 6.28 0.533% * 0.0416% (0.12 0.02 0.02) = 0.003% HA ALA 11 - HG2 GLU- 45 21.76 +/- 4.88 0.285% * 0.0627% (0.18 0.02 0.02) = 0.002% HA2 GLY 114 - HG2 GLU- 45 20.57 +/- 5.92 0.523% * 0.0308% (0.09 0.02 0.02) = 0.002% HA GLU- 109 - HG2 GLU- 45 22.09 +/- 5.89 0.387% * 0.0416% (0.12 0.02 0.02) = 0.002% HA LYS+ 108 - HG2 GLU- 45 23.30 +/- 5.00 0.260% * 0.0583% (0.17 0.02 0.02) = 0.002% HB3 HIS+ 14 - HG2 GLU- 45 21.54 +/- 3.39 0.240% * 0.0496% (0.15 0.02 0.02) = 0.001% HA ASP- 82 - HG3 GLU- 45 22.72 +/- 4.29 0.288% * 0.0362% (0.11 0.02 0.02) = 0.001% HA ASP- 82 - HG2 GLU- 45 22.91 +/- 4.34 0.278% * 0.0194% (0.06 0.02 0.02) = 0.001% 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 = 0.344, support = 4.33, residual support = 19.9: HA LYS+ 44 - HG3 GLU- 45 5.10 +/- 0.61 28.318% * 60.2118% (0.41 4.32 20.14) = 65.256% kept HA LYS+ 44 - HG2 GLU- 45 5.21 +/- 0.71 26.364% * 33.3892% (0.22 4.47 20.14) = 33.689% kept HA ILE 48 - HG3 GLU- 45 7.79 +/- 1.33 9.558% * 1.7614% (0.25 0.21 0.02) = 0.644% kept HA ILE 48 - HG2 GLU- 45 8.41 +/- 1.14 6.582% * 0.4945% (0.13 0.11 0.02) = 0.125% kept HB3 SER 88 - HG3 GLU- 45 16.32 +/- 4.50 5.905% * 0.3137% (0.46 0.02 0.02) = 0.071% HA ASN 89 - HG3 GLU- 45 16.13 +/- 4.07 2.835% * 0.3761% (0.55 0.02 0.02) = 0.041% HA VAL 125 - HG3 GLU- 45 24.40 +/- 7.99 1.870% * 0.3681% (0.54 0.02 0.02) = 0.026% HA ASN 89 - HG2 GLU- 45 16.44 +/- 4.26 2.987% * 0.2013% (0.30 0.02 0.02) = 0.023% HB3 SER 88 - HG2 GLU- 45 16.66 +/- 4.66 2.791% * 0.1679% (0.25 0.02 0.02) = 0.018% HB2 SER 85 - HG3 GLU- 45 18.93 +/- 4.27 1.103% * 0.4105% (0.61 0.02 0.02) = 0.017% HD2 PRO 116 - HG3 GLU- 45 19.06 +/- 5.12 1.231% * 0.3429% (0.51 0.02 0.02) = 0.016% HA VAL 87 - HG3 GLU- 45 18.88 +/- 4.36 1.133% * 0.3561% (0.52 0.02 0.02) = 0.015% HD2 PRO 86 - HG3 GLU- 45 18.94 +/- 3.41 0.834% * 0.3137% (0.46 0.02 0.02) = 0.010% HA VAL 125 - HG2 GLU- 45 24.59 +/- 7.89 1.203% * 0.1971% (0.29 0.02 0.02) = 0.009% HB2 SER 85 - HG2 GLU- 45 19.23 +/- 4.21 0.982% * 0.2197% (0.32 0.02 0.02) = 0.008% HD2 PRO 116 - HG2 GLU- 45 19.36 +/- 5.29 1.054% * 0.1835% (0.27 0.02 0.02) = 0.007% HA VAL 87 - HG2 GLU- 45 19.19 +/- 4.28 0.923% * 0.1906% (0.28 0.02 0.02) = 0.007% HD3 PRO 86 - HG3 GLU- 45 18.11 +/- 3.58 1.092% * 0.1400% (0.21 0.02 0.02) = 0.006% HD2 PRO 86 - HG2 GLU- 45 19.25 +/- 3.62 0.793% * 0.1679% (0.25 0.02 0.02) = 0.005% HD3 PRO 86 - HG2 GLU- 45 18.42 +/- 3.75 1.017% * 0.0749% (0.11 0.02 0.02) = 0.003% HB3 SER 77 - HG3 GLU- 45 21.68 +/- 4.46 0.680% * 0.0775% (0.11 0.02 0.02) = 0.002% HB3 SER 77 - HG2 GLU- 45 21.74 +/- 4.61 0.745% * 0.0415% (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 = 0.244, support = 2.0, residual support = 7.28: QG2 VAL 62 - HG3 GLU- 45 4.93 +/- 2.92 23.623% * 26.7425% (0.27 2.42 10.22) = 48.099% kept QG2 VAL 62 - HG2 GLU- 45 5.19 +/- 2.90 19.962% * 14.9104% (0.15 2.52 10.22) = 22.662% kept HG12 ILE 68 - HG3 GLU- 45 9.19 +/- 2.47 8.288% * 12.3374% (0.32 0.95 0.38) = 7.785% kept HG3 LYS+ 63 - HG3 GLU- 45 10.13 +/- 3.88 3.895% * 18.5026% (0.39 1.16 0.02) = 5.487% kept HG3 LYS+ 63 - HG2 GLU- 45 9.97 +/- 4.25 9.183% * 7.5992% (0.21 0.89 0.02) = 5.313% kept HG12 ILE 68 - HG2 GLU- 45 9.43 +/- 2.83 8.706% * 7.4165% (0.17 1.07 0.38) = 4.916% kept QG2 ILE 29 - HG3 GLU- 45 9.01 +/- 2.96 9.833% * 4.4415% (0.32 0.34 0.02) = 3.325% kept QG2 ILE 29 - HG2 GLU- 45 9.42 +/- 3.01 6.405% * 4.1151% (0.17 0.59 0.02) = 2.007% kept HG12 ILE 29 - HG3 GLU- 45 11.39 +/- 2.76 1.445% * 3.0195% (0.25 0.30 0.02) = 0.332% kept HG LEU 74 - HG3 GLU- 45 14.47 +/- 3.52 0.942% * 0.3634% (0.45 0.02 0.02) = 0.026% HG LEU 74 - HG2 GLU- 45 14.70 +/- 3.76 0.865% * 0.1945% (0.24 0.02 0.02) = 0.013% HG12 ILE 29 - HG2 GLU- 45 11.96 +/- 2.84 1.208% * 0.1083% (0.13 0.02 0.02) = 0.010% QD1 LEU 17 - HG3 GLU- 45 14.54 +/- 3.50 1.444% * 0.0760% (0.09 0.02 0.02) = 0.008% QG1 VAL 105 - HG3 GLU- 45 15.67 +/- 3.96 1.222% * 0.0862% (0.11 0.02 0.02) = 0.008% QD1 LEU 17 - HG2 GLU- 45 14.81 +/- 3.86 2.084% * 0.0407% (0.05 0.02 0.02) = 0.006% QG1 VAL 105 - HG2 GLU- 45 15.80 +/- 3.95 0.897% * 0.0461% (0.06 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3647 (2.12, 2.46, 36.90 ppm): 20 chemical-shift based assignments, quality = 0.328, support = 0.775, residual support = 1.27: T HG3 GLU- 56 - HG3 GLU- 45 14.30 +/- 4.20 5.205% * 49.1055% (0.42 10.00 0.67 0.02) = 35.530% kept T HG3 GLU- 56 - HG2 GLU- 45 14.57 +/- 4.61 8.179% * 22.4605% (0.22 10.00 0.57 0.02) = 25.534% kept HB3 LEU 43 - HG3 GLU- 45 6.80 +/- 1.65 14.229% * 8.4442% (0.39 1.00 1.21 4.55) = 16.701% kept HB3 LEU 43 - HG2 GLU- 45 7.01 +/- 2.16 15.057% * 5.2403% (0.21 1.00 1.41 4.55) = 10.968% kept HB VAL 47 - HG3 GLU- 45 7.15 +/- 1.47 15.501% * 2.7376% (0.44 1.00 0.35 0.02) = 5.899% kept HB VAL 47 - HG2 GLU- 45 7.79 +/- 1.50 10.411% * 1.6320% (0.24 1.00 0.39 0.02) = 2.362% kept T HA1 GLY 58 - HG3 GLU- 45 12.70 +/- 2.06 2.080% * 5.7633% (0.13 10.00 0.25 0.02) = 1.666% kept T HA1 GLY 58 - HG2 GLU- 45 12.92 +/- 2.17 1.878% * 3.0848% (0.07 10.00 0.25 0.02) = 0.805% kept HB2 ASP- 28 - HG3 GLU- 45 13.11 +/- 3.21 3.069% * 0.7365% (0.44 1.00 0.09 0.02) = 0.314% kept HB VAL 65 - HG3 GLU- 45 11.77 +/- 3.53 6.135% * 0.0536% (0.15 1.00 0.02 0.02) = 0.046% HG3 GLN 102 - HG3 GLU- 45 15.68 +/- 4.85 2.309% * 0.1131% (0.32 1.00 0.02 0.02) = 0.036% HB3 GLU- 75 - HG3 GLU- 45 17.70 +/- 4.25 1.229% * 0.1893% (0.53 1.00 0.02 0.02) = 0.032% HB2 ASP- 28 - HG2 GLU- 45 13.75 +/- 3.31 2.580% * 0.0836% (0.24 1.00 0.02 0.02) = 0.030% HG3 GLN 102 - HG2 GLU- 45 15.88 +/- 5.11 2.347% * 0.0605% (0.17 1.00 0.02 0.02) = 0.020% HB VAL 65 - HG2 GLU- 45 11.92 +/- 3.11 4.894% * 0.0287% (0.08 1.00 0.02 0.02) = 0.020% HB3 GLU- 75 - HG2 GLU- 45 17.82 +/- 4.54 1.177% * 0.1013% (0.29 1.00 0.02 0.02) = 0.017% HB VAL 87 - HG3 GLU- 45 18.50 +/- 4.55 1.478% * 0.0479% (0.13 1.00 0.02 0.02) = 0.010% HB3 LYS+ 78 - HG3 GLU- 45 23.08 +/- 4.38 0.523% * 0.0598% (0.17 1.00 0.02 0.02) = 0.004% HB VAL 87 - HG2 GLU- 45 18.80 +/- 4.49 1.205% * 0.0256% (0.07 1.00 0.02 0.02) = 0.004% HB3 LYS+ 78 - HG2 GLU- 45 23.14 +/- 4.68 0.514% * 0.0320% (0.09 1.00 0.02 0.02) = 0.002% Distance limit 4.63 A violated in 3 structures by 0.66 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): 28 chemical-shift based assignments, quality = 0.482, support = 2.12, residual support = 7.5: HA ALA 33 - HG3 GLU- 18 7.15 +/- 3.52 19.090% * 35.1988% (0.68 1.04 4.59) = 46.459% kept HA ASN 89 - HG3 GLU- 18 8.15 +/- 5.78 18.683% * 26.1819% (0.12 4.36 15.73) = 33.822% kept HA GLN 102 - HG3 GLU- 18 10.39 +/- 4.02 9.272% * 28.3506% (0.68 0.84 0.28) = 18.175% kept HA HIS+ 98 - HG3 GLU- 75 11.51 +/- 2.98 2.975% * 1.8479% (0.16 0.23 0.02) = 0.380% kept HA ASN 89 - HG3 GLU- 75 12.00 +/- 2.27 2.404% * 1.4647% (0.03 1.17 0.12) = 0.243% kept HA ASN 89 - HG3 GLU- 107 12.73 +/- 1.54 1.556% * 1.9818% (0.07 0.59 0.02) = 0.213% kept HA HIS+ 98 - HG3 GLU- 18 12.43 +/- 3.60 3.809% * 0.7788% (0.78 0.02 0.02) = 0.205% kept HA ALA 33 - HG3 GLU- 109 18.93 +/- 6.26 3.471% * 0.3017% (0.30 0.02 0.02) = 0.072% HA GLN 102 - HG3 GLU- 54 16.05 +/- 6.39 2.402% * 0.2973% (0.30 0.02 0.02) = 0.049% HA HIS+ 98 - HG3 GLU- 54 17.07 +/- 5.22 2.061% * 0.3427% (0.34 0.02 0.02) = 0.049% HA GLN 102 - HG2 GLU- 56 16.18 +/- 5.67 4.962% * 0.1318% (0.13 0.02 0.02) = 0.045% HA ASN 89 - HG2 GLU- 56 17.90 +/- 6.03 4.674% * 0.1332% (0.02 0.11 0.02) = 0.043% HA GLN 102 - HG3 GLU- 75 9.40 +/- 1.76 3.941% * 0.1409% (0.14 0.02 0.13) = 0.038% HA ALA 33 - HG3 GLU- 107 19.82 +/- 5.44 1.443% * 0.3774% (0.38 0.02 0.02) = 0.038% HA GLN 102 - HG3 GLU- 109 14.15 +/- 2.72 1.351% * 0.3017% (0.30 0.02 0.02) = 0.028% HA GLN 102 - HG3 GLU- 107 13.89 +/- 2.20 0.928% * 0.3774% (0.38 0.02 0.02) = 0.024% HA ALA 33 - HG3 GLU- 54 19.34 +/- 3.90 0.922% * 0.2973% (0.30 0.02 0.02) = 0.019% HA ALA 33 - HG3 GLU- 10 14.80 +/- 5.91 4.874% * 0.0542% (0.05 0.02 0.02) = 0.018% HA HIS+ 98 - HG3 GLU- 109 19.15 +/- 3.38 0.626% * 0.3478% (0.35 0.02 0.02) = 0.015% HA ALA 33 - HG2 GLU- 56 18.59 +/- 5.03 1.335% * 0.1318% (0.13 0.02 0.02) = 0.012% HA HIS+ 98 - HG3 GLU- 107 19.66 +/- 2.68 0.318% * 0.4350% (0.44 0.02 0.02) = 0.010% HA HIS+ 98 - HG2 GLU- 56 16.67 +/- 4.64 0.770% * 0.1519% (0.15 0.02 0.02) = 0.008% HA ASN 89 - HG3 GLU- 54 17.87 +/- 6.31 2.159% * 0.0528% (0.05 0.02 0.02) = 0.008% HA ASN 89 - HG3 GLU- 109 12.68 +/- 2.17 2.119% * 0.0536% (0.05 0.02 0.02) = 0.008% HA HIS+ 98 - HG3 GLU- 10 18.13 +/- 5.38 1.422% * 0.0625% (0.06 0.02 0.02) = 0.006% HA ALA 33 - HG3 GLU- 75 18.05 +/- 2.64 0.551% * 0.1409% (0.14 0.02 0.02) = 0.005% HA GLN 102 - HG3 GLU- 10 18.87 +/- 4.70 1.171% * 0.0542% (0.05 0.02 0.02) = 0.004% HA ASN 89 - HG3 GLU- 10 19.18 +/- 4.96 0.708% * 0.0096% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3651 (4.47, 2.21, 36.97 ppm): 84 chemical-shift based assignments, quality = 0.645, support = 2.96, residual support = 8.31: HA ASN 89 - HG3 GLU- 18 8.15 +/- 5.78 7.206% * 38.4745% (0.55 1.00 4.36 15.73) = 48.921% kept HA ALA 103 - HG3 GLU- 18 9.06 +/- 4.90 5.638% * 27.5424% (0.85 1.00 2.02 1.10) = 27.400% kept HA LYS+ 32 - HG3 GLU- 18 7.00 +/- 2.92 7.737% * 11.6166% (0.84 1.00 0.86 1.24) = 15.859% kept HA VAL 73 - HG3 GLU- 75 7.36 +/- 1.43 3.975% * 5.1426% (0.11 1.00 2.99 1.92) = 3.607% kept HA ASN 76 - HG3 GLU- 75 4.88 +/- 1.12 8.353% * 1.1908% (0.07 1.00 1.02 2.37) = 1.755% kept HA VAL 73 - HG3 GLU- 18 10.41 +/- 3.35 1.711% * 1.4204% (0.51 1.00 0.17 0.02) = 0.429% kept HA ILE 101 - HG3 GLU- 18 11.79 +/- 3.30 1.802% * 1.3243% (0.76 1.00 0.11 0.02) = 0.421% kept HA ASN 89 - HG3 GLU- 75 12.00 +/- 2.27 0.647% * 2.1525% (0.11 1.00 1.17 0.12) = 0.246% kept HA ASN 89 - HG3 GLU- 107 12.73 +/- 1.54 0.455% * 2.9123% (0.31 1.00 0.59 0.02) = 0.234% kept T HA VAL 73 - HG3 GLU- 109 14.47 +/- 4.88 1.503% * 0.7366% (0.23 10.00 0.02 0.02) = 0.195% kept HA ALA 103 - HG2 GLU- 56 16.30 +/- 6.27 0.985% * 0.6498% (0.17 1.00 0.24 0.02) = 0.113% kept T HA VAL 73 - HG3 GLU- 107 13.37 +/- 3.15 0.514% * 0.9215% (0.29 10.00 0.02 0.02) = 0.084% HA GLU- 50 - HG2 GLU- 56 9.44 +/- 2.75 2.695% * 0.1563% (0.12 1.00 0.08 0.55) = 0.074% HA ALA 103 - HG3 GLU- 54 15.94 +/- 7.16 2.619% * 0.1200% (0.37 1.00 0.02 0.02) = 0.055% HA ILE 100 - HG3 GLU- 18 12.39 +/- 3.33 1.177% * 0.2523% (0.78 1.00 0.02 0.02) = 0.052% HA ILE 100 - HG3 GLU- 75 8.34 +/- 3.00 5.187% * 0.0526% (0.16 1.00 0.02 0.02) = 0.048% HA ILE 101 - HG3 GLU- 75 7.27 +/- 2.11 4.948% * 0.0511% (0.16 1.00 0.02 12.65) = 0.045% HA ASN 89 - HG2 GLU- 56 17.90 +/- 6.03 1.116% * 0.1958% (0.11 1.00 0.11 0.02) = 0.039% HA VAL 99 - HG3 GLU- 18 13.11 +/- 3.50 1.284% * 0.1548% (0.48 1.00 0.02 0.02) = 0.035% HA ALA 103 - HG3 GLU- 109 12.88 +/- 3.14 1.423% * 0.1218% (0.38 1.00 0.02 0.02) = 0.031% HA PRO 86 - HG3 GLU- 18 13.83 +/- 5.68 0.576% * 0.2638% (0.82 1.00 0.02 0.02) = 0.027% HA VAL 99 - HG3 GLU- 75 9.74 +/- 3.41 3.745% * 0.0323% (0.10 1.00 0.02 0.02) = 0.021% T HA VAL 73 - HG3 GLU- 54 20.09 +/- 5.34 0.159% * 0.7259% (0.23 10.00 0.02 0.02) = 0.020% HA PRO 86 - HG3 GLU- 107 13.69 +/- 3.84 0.691% * 0.1474% (0.46 1.00 0.02 0.02) = 0.018% HA GLU- 50 - HG3 GLU- 54 10.10 +/- 1.83 1.075% * 0.0873% (0.27 1.00 0.02 0.02) = 0.017% HA SER 77 - HG3 GLU- 75 5.23 +/- 1.62 8.439% * 0.0100% (0.03 1.00 0.02 0.02) = 0.015% HA PRO 86 - HG3 GLU- 109 13.35 +/- 3.66 0.695% * 0.1178% (0.37 1.00 0.02 0.02) = 0.014% HA LYS+ 32 - HG3 GLU- 54 16.84 +/- 4.57 0.665% * 0.1192% (0.37 1.00 0.02 0.02) = 0.014% HA GLU- 50 - HG3 GLU- 18 16.74 +/- 4.06 0.304% * 0.1985% (0.62 1.00 0.02 0.02) = 0.011% HA ALA 103 - HG3 GLU- 107 13.08 +/- 1.61 0.395% * 0.1524% (0.47 1.00 0.02 0.02) = 0.011% HA ILE 100 - HG3 GLU- 10 17.75 +/- 5.37 2.958% * 0.0202% (0.06 1.00 0.02 0.02) = 0.011% HA ASN 76 - HG3 GLU- 107 14.84 +/- 5.43 0.950% * 0.0628% (0.19 1.00 0.02 0.02) = 0.011% HA ILE 101 - HG3 GLU- 109 15.65 +/- 3.03 0.542% * 0.1095% (0.34 1.00 0.02 0.02) = 0.010% HA ASN 89 - HG3 GLU- 109 12.68 +/- 2.17 0.678% * 0.0787% (0.24 1.00 0.02 0.02) = 0.009% HA ASN 89 - HG3 GLU- 54 17.87 +/- 6.31 0.572% * 0.0776% (0.24 1.00 0.02 0.02) = 0.008% HA PRO 86 - HG3 GLU- 54 21.26 +/- 7.53 0.373% * 0.1161% (0.36 1.00 0.02 0.02) = 0.008% HA ILE 100 - HG3 GLU- 54 16.28 +/- 4.24 0.390% * 0.1110% (0.34 1.00 0.02 0.02) = 0.008% HA ILE 101 - HG3 GLU- 54 16.43 +/- 4.71 0.386% * 0.1079% (0.33 1.00 0.02 0.02) = 0.007% HA ILE 101 - HG3 GLU- 107 15.40 +/- 2.66 0.302% * 0.1369% (0.42 1.00 0.02 0.02) = 0.007% HA LYS+ 32 - HG3 GLU- 109 17.81 +/- 5.43 0.332% * 0.1210% (0.38 1.00 0.02 0.02) = 0.007% HA LYS+ 32 - HG2 GLU- 56 16.18 +/- 5.23 0.716% * 0.0529% (0.16 1.00 0.02 0.02) = 0.007% HA LYS+ 32 - HG3 GLU- 107 18.88 +/- 4.63 0.229% * 0.1513% (0.47 1.00 0.02 0.02) = 0.006% HA ILE 100 - HG2 GLU- 56 16.01 +/- 4.71 0.641% * 0.0492% (0.15 1.00 0.02 0.02) = 0.006% HA ASN 76 - HG3 GLU- 18 16.09 +/- 2.93 0.260% * 0.1124% (0.35 1.00 0.02 0.02) = 0.005% HA PRO 86 - HG3 GLU- 75 14.64 +/- 3.17 0.527% * 0.0550% (0.17 1.00 0.02 0.02) = 0.005% HA ALA 103 - HG3 GLU- 75 11.91 +/- 2.04 0.503% * 0.0569% (0.18 1.00 0.02 0.02) = 0.005% HA ASN 76 - HG3 GLU- 109 17.09 +/- 5.04 0.569% * 0.0502% (0.16 1.00 0.02 0.02) = 0.005% HA ILE 101 - HG2 GLU- 56 16.27 +/- 5.02 0.584% * 0.0478% (0.15 1.00 0.02 0.02) = 0.005% HA ILE 100 - HG3 GLU- 109 17.31 +/- 3.15 0.238% * 0.1127% (0.35 1.00 0.02 0.02) = 0.005% HA VAL 99 - HG2 GLU- 56 16.27 +/- 4.60 0.776% * 0.0302% (0.09 1.00 0.02 0.02) = 0.004% HA ILE 100 - HG3 GLU- 107 17.59 +/- 2.24 0.165% * 0.1410% (0.44 1.00 0.02 0.02) = 0.004% HA CYS 123 - HG3 GLU- 75 14.94 +/- 5.85 1.519% * 0.0142% (0.04 1.00 0.02 0.02) = 0.004% HA VAL 99 - HG3 GLU- 54 16.63 +/- 4.78 0.307% * 0.0681% (0.21 1.00 0.02 0.02) = 0.004% HA LYS+ 32 - HG3 GLU- 10 15.24 +/- 5.07 0.922% * 0.0217% (0.07 1.00 0.02 0.02) = 0.004% HA GLU- 50 - HG3 GLU- 109 22.97 +/- 5.91 0.213% * 0.0886% (0.27 1.00 0.02 0.02) = 0.003% HA PRO 86 - HG2 GLU- 56 21.65 +/- 7.45 0.359% * 0.0515% (0.16 1.00 0.02 0.02) = 0.003% HA VAL 99 - HG3 GLU- 10 18.19 +/- 5.60 1.364% * 0.0124% (0.04 1.00 0.02 0.02) = 0.003% HA VAL 99 - HG3 GLU- 109 19.00 +/- 3.32 0.192% * 0.0691% (0.21 1.00 0.02 0.02) = 0.002% HA GLU- 50 - HG3 GLU- 107 25.24 +/- 4.44 0.103% * 0.1109% (0.34 1.00 0.02 0.02) = 0.002% HA LYS+ 32 - HG3 GLU- 75 16.81 +/- 2.38 0.189% * 0.0565% (0.18 1.00 0.02 0.02) = 0.002% HA VAL 99 - HG3 GLU- 107 19.30 +/- 2.36 0.118% * 0.0864% (0.27 1.00 0.02 0.02) = 0.002% HA VAL 73 - HG2 GLU- 56 19.69 +/- 5.44 0.315% * 0.0322% (0.10 1.00 0.02 0.02) = 0.002% HA CYS 123 - HG3 GLU- 18 19.78 +/- 4.46 0.136% * 0.0682% (0.21 1.00 0.02 0.02) = 0.002% HA SER 77 - HG3 GLU- 107 15.93 +/- 5.63 0.327% * 0.0267% (0.08 1.00 0.02 0.02) = 0.002% HA SER 77 - HG3 GLU- 18 17.53 +/- 3.43 0.173% * 0.0479% (0.15 1.00 0.02 0.02) = 0.001% HA SER 77 - HG3 GLU- 109 18.30 +/- 5.45 0.377% * 0.0214% (0.07 1.00 0.02 0.02) = 0.001% HA ILE 101 - HG3 GLU- 10 18.53 +/- 4.21 0.386% * 0.0197% (0.06 1.00 0.02 0.02) = 0.001% HA CYS 123 - HG3 GLU- 107 20.32 +/- 5.75 0.182% * 0.0381% (0.12 1.00 0.02 0.02) = 0.001% HA ALA 103 - HG3 GLU- 10 18.86 +/- 5.26 0.264% * 0.0219% (0.07 1.00 0.02 0.02) = 0.001% HA GLU- 50 - HG3 GLU- 75 19.57 +/- 4.29 0.139% * 0.0414% (0.13 1.00 0.02 0.02) = 0.001% HA VAL 73 - HG3 GLU- 10 19.12 +/- 4.93 0.409% * 0.0132% (0.04 1.00 0.02 0.02) = 0.001% HA PRO 86 - HG3 GLU- 10 23.56 +/- 5.39 0.238% * 0.0212% (0.07 1.00 0.02 0.02) = 0.001% HA CYS 123 - HG3 GLU- 109 20.67 +/- 4.48 0.152% * 0.0304% (0.09 1.00 0.02 0.02) = 0.001% HA ASN 76 - HG3 GLU- 54 22.19 +/- 4.66 0.089% * 0.0495% (0.15 1.00 0.02 0.02) = 0.001% HA GLU- 50 - HG3 GLU- 10 19.87 +/- 6.16 0.215% * 0.0159% (0.05 1.00 0.02 0.02) = 0.001% HA ASN 89 - HG3 GLU- 10 19.18 +/- 4.96 0.205% * 0.0141% (0.04 1.00 0.02 0.02) = 0.001% HA ASN 76 - HG2 GLU- 56 21.85 +/- 4.98 0.101% * 0.0219% (0.07 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 54 26.68 +/- 6.14 0.069% * 0.0300% (0.09 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 10 22.70 +/- 5.01 0.182% * 0.0090% (0.03 1.00 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 54 23.49 +/- 4.06 0.066% * 0.0211% (0.07 1.00 0.02 0.02) = 0.000% HA SER 77 - HG2 GLU- 56 23.14 +/- 4.80 0.083% * 0.0093% (0.03 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG2 GLU- 56 27.30 +/- 6.40 0.051% * 0.0133% (0.04 1.00 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 10 24.58 +/- 4.44 0.087% * 0.0038% (0.01 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 10 25.96 +/- 5.17 0.056% * 0.0055% (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 3652 (4.93, 1.89, 37.06 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 2.58, residual support = 6.77: HA ALA 33 - HG2 GLU- 18 6.98 +/- 3.71 39.909% * 61.0986% (0.52 2.25 4.59) = 69.182% kept HA ASN 89 - HG2 GLU- 18 8.12 +/- 6.05 38.323% * 20.8833% (0.09 4.32 15.73) = 22.707% kept HA GLN 102 - HG2 GLU- 18 10.52 +/- 4.35 18.270% * 15.0871% (0.52 0.55 0.28) = 7.820% kept HA HIS+ 98 - HG2 GLU- 18 12.61 +/- 3.51 3.498% * 2.9310% (0.60 0.09 0.02) = 0.291% 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 = 0.517, support = 3.08, residual support = 8.69: HA ASN 89 - HG2 GLU- 18 8.12 +/- 6.05 24.076% * 50.0889% (0.43 4.32 15.73) = 51.554% kept HA LYS+ 32 - HG2 GLU- 18 7.00 +/- 2.98 27.486% * 33.9255% (0.62 2.03 1.24) = 39.864% kept HA ALA 103 - HG2 GLU- 18 9.28 +/- 4.98 15.929% * 10.6772% (0.60 0.65 1.10) = 7.271% kept HA ILE 101 - HG2 GLU- 18 11.88 +/- 3.73 8.521% * 1.8221% (0.65 0.10 0.02) = 0.664% kept HA VAL 73 - HG2 GLU- 18 10.41 +/- 3.34 5.004% * 1.9685% (0.42 0.17 0.02) = 0.421% kept HA VAL 99 - HG2 GLU- 18 13.26 +/- 3.58 7.047% * 0.2958% (0.55 0.02 0.02) = 0.089% HA ILE 100 - HG2 GLU- 18 12.50 +/- 3.52 4.470% * 0.3533% (0.65 0.02 0.02) = 0.068% HA PRO 86 - HG2 GLU- 18 13.62 +/- 5.95 2.766% * 0.3471% (0.64 0.02 0.02) = 0.041% HA GLU- 50 - HG2 GLU- 18 16.91 +/- 3.73 1.451% * 0.3350% (0.62 0.02 0.02) = 0.021% HA LYS+ 111 - HG2 GLU- 18 16.03 +/- 6.40 1.447% * 0.0546% (0.10 0.02 0.02) = 0.003% HA ASN 76 - HG2 GLU- 18 16.17 +/- 2.70 1.014% * 0.0701% (0.13 0.02 0.02) = 0.003% HB THR 24 - HG2 GLU- 18 17.83 +/- 2.69 0.790% * 0.0620% (0.11 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 3654 (1.28, 1.59, 36.44 ppm): 5 chemical-shift based assignments, quality = 0.43, support = 3.96, residual support = 42.7: O T HG2 LYS+ 32 - HB3 LYS+ 32 2.77 +/- 0.23 78.241% * 99.6291% (0.43 10.0 10.00 3.96 42.69) = 99.963% kept QG2 THR 46 - HB3 LYS+ 32 11.45 +/- 4.46 17.941% * 0.1439% (0.13 1.0 1.00 0.10 0.02) = 0.033% HB2 LYS+ 55 - HB3 LYS+ 32 16.71 +/- 4.04 1.895% * 0.0525% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 74 - HB3 LYS+ 32 14.11 +/- 3.16 0.950% * 0.0901% (0.39 1.0 1.00 0.02 0.92) = 0.001% HG LEU 74 - HB3 LYS+ 32 13.34 +/- 2.41 0.972% * 0.0843% (0.36 1.0 1.00 0.02 0.92) = 0.001% Distance limit 5.48 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 = 3.4, residual support = 41.5: O HG3 LYS+ 32 - HB3 LYS+ 32 2.76 +/- 0.27 68.620% * 83.4794% (0.46 10.0 3.37 42.69) = 94.726% kept QB ALA 33 - HB3 LYS+ 32 4.55 +/- 0.60 19.587% * 16.2584% (0.46 1.0 3.90 19.29) = 5.266% kept QG2 THR 96 - HB3 LYS+ 32 12.00 +/- 4.03 3.309% * 0.0682% (0.37 1.0 0.02 0.02) = 0.004% QG2 THR 61 - HB3 LYS+ 32 12.27 +/- 4.16 7.226% * 0.0237% (0.13 1.0 0.02 0.02) = 0.003% HG LEU 74 - HB3 LYS+ 32 13.34 +/- 2.41 0.916% * 0.0852% (0.47 1.0 0.02 0.92) = 0.001% HD3 LYS+ 111 - HB3 LYS+ 32 20.04 +/- 4.58 0.342% * 0.0852% (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): 6 chemical-shift based assignments, quality = 0.326, support = 2.61, residual support = 25.6: O HA PRO 31 - HB3 PRO 31 2.73 +/- 0.00 75.163% * 88.2715% (0.33 10.0 2.62 25.88) = 98.694% kept HA2 GLY 30 - HB3 PRO 31 6.16 +/- 0.40 6.829% * 10.1107% (0.39 1.0 1.92 5.10) = 1.027% kept HA ASN 89 - HB3 PRO 31 10.16 +/- 3.30 12.052% * 1.5440% (0.13 1.0 0.89 0.25) = 0.277% kept HA GLN 16 - HB3 PRO 31 10.18 +/- 2.21 2.613% * 0.0235% (0.09 1.0 0.02 0.02) = 0.001% HA THR 61 - HB3 PRO 31 11.62 +/- 3.24 2.885% * 0.0209% (0.08 1.0 0.02 0.02) = 0.001% HA HIS+ 7 - HB3 PRO 31 18.00 +/- 4.39 0.458% * 0.0294% (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 3657 (4.47, 2.05, 35.94 ppm): 12 chemical-shift based assignments, quality = 0.331, support = 2.37, residual support = 9.31: HA LYS+ 32 - HB3 PRO 31 4.51 +/- 0.31 45.295% * 75.8965% (0.34 2.49 10.02) = 92.741% kept HA ASN 89 - HB3 PRO 31 10.16 +/- 3.30 12.541% * 19.9290% (0.25 0.89 0.25) = 6.742% kept HA ALA 103 - HB3 PRO 31 10.28 +/- 2.85 8.376% * 0.6300% (0.35 0.02 0.02) = 0.142% kept HA ILE 101 - HB3 PRO 31 11.60 +/- 2.87 7.000% * 0.4826% (0.27 0.02 0.02) = 0.091% HA ILE 100 - HB3 PRO 31 11.57 +/- 2.88 5.217% * 0.5101% (0.28 0.02 0.02) = 0.072% HA VAL 73 - HB3 PRO 31 10.63 +/- 2.78 6.473% * 0.3986% (0.22 0.02 0.42) = 0.070% HA PRO 86 - HB3 PRO 31 15.72 +/- 3.62 2.727% * 0.5625% (0.31 0.02 0.02) = 0.041% HA VAL 99 - HB3 PRO 31 11.98 +/- 2.76 5.110% * 0.2396% (0.13 0.02 0.12) = 0.033% HA GLU- 50 - HB3 PRO 31 13.84 +/- 2.85 3.427% * 0.3420% (0.19 0.02 0.02) = 0.032% HA ASN 76 - HB3 PRO 31 16.59 +/- 3.12 1.262% * 0.4545% (0.25 0.02 0.02) = 0.015% HA CYS 123 - HB3 PRO 31 19.67 +/- 5.73 1.509% * 0.3150% (0.17 0.02 0.02) = 0.013% HA SER 77 - HB3 PRO 31 18.40 +/- 3.61 1.063% * 0.2396% (0.13 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3658 (3.53, 2.05, 35.94 ppm): 2 chemical-shift based assignments, quality = 0.193, support = 0.871, residual support = 0.243: HA ASN 89 - HB3 PRO 31 10.16 +/- 3.30 50.921% * 97.6445% (0.19 0.89 0.25) = 97.728% kept HA ILE 48 - HB3 PRO 31 10.47 +/- 2.50 49.079% * 2.3555% (0.21 0.02 0.02) = 2.272% kept Distance limit 5.50 A violated in 15 structures by 3.05 A, eliminated. Peak unassigned. 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): 14 chemical-shift based assignments, quality = 0.506, support = 4.32, residual support = 25.8: O HG2 PRO 31 - HB3 PRO 31 2.48 +/- 0.24 77.177% * 96.7639% (0.51 10.0 4.33 25.88) = 99.825% kept HB3 GLU- 18 - HB3 PRO 31 8.23 +/- 2.57 4.856% * 2.4889% (0.53 1.0 0.49 0.26) = 0.162% kept HB2 LYS+ 117 - HB3 PRO 31 16.95 +/- 5.37 7.115% * 0.0611% (0.32 1.0 0.02 0.02) = 0.006% HB3 LYS+ 44 - HB3 PRO 31 10.49 +/- 2.63 2.525% * 0.0405% (0.21 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HB3 PRO 31 17.31 +/- 5.24 1.849% * 0.0525% (0.27 1.0 0.02 0.02) = 0.001% HB VAL 94 - HB3 PRO 31 9.78 +/- 3.05 2.476% * 0.0368% (0.19 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HB3 PRO 31 15.05 +/- 3.85 0.702% * 0.0996% (0.52 1.0 0.02 0.02) = 0.001% HB3 LYS+ 63 - HB3 PRO 31 14.48 +/- 3.82 0.709% * 0.0825% (0.43 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HB3 PRO 31 17.41 +/- 4.76 0.559% * 0.0611% (0.32 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB3 PRO 31 16.90 +/- 2.66 0.317% * 0.1021% (0.53 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HB3 PRO 31 17.99 +/- 4.37 0.471% * 0.0654% (0.34 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 PRO 31 17.89 +/- 3.42 0.475% * 0.0484% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 PRO 31 18.18 +/- 3.30 0.321% * 0.0568% (0.30 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HB3 PRO 31 17.57 +/- 4.12 0.448% * 0.0405% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 3663 (1.36, 2.04, 35.72 ppm): 11 chemical-shift based assignments, quality = 0.452, support = 2.9, residual support = 7.78: HG13 ILE 19 - HB3 PRO 31 4.63 +/- 1.57 32.957% * 26.7026% (0.53 2.50 4.78) = 51.262% kept HB3 LYS+ 20 - HB3 PRO 31 7.17 +/- 1.69 11.100% * 33.6617% (0.41 4.10 11.21) = 21.764% kept HG3 LYS+ 20 - HB3 PRO 31 7.43 +/- 2.64 14.802% * 17.4180% (0.41 2.12 11.21) = 15.018% kept HB2 LYS+ 20 - HB3 PRO 31 7.22 +/- 1.76 10.381% * 17.7069% (0.23 3.81 11.21) = 10.708% kept HB2 LEU 17 - HB3 PRO 31 9.47 +/- 2.12 5.114% * 2.4626% (0.25 0.49 0.02) = 0.734% kept HG LEU 74 - HB3 PRO 31 10.45 +/- 2.72 4.338% * 1.2764% (0.30 0.21 0.02) = 0.323% kept QB ALA 91 - HB3 PRO 31 10.29 +/- 2.85 7.798% * 0.2255% (0.56 0.02 0.02) = 0.102% kept QG2 THR 39 - HB3 PRO 31 9.25 +/- 2.55 7.457% * 0.1100% (0.27 0.02 0.02) = 0.048% HG3 ARG+ 22 - HB3 PRO 31 12.85 +/- 2.14 1.919% * 0.2181% (0.54 0.02 0.02) = 0.024% QB ALA 11 - HB3 PRO 31 14.27 +/- 3.77 3.631% * 0.0628% (0.16 0.02 0.02) = 0.013% HG2 LYS+ 78 - HB3 PRO 31 20.77 +/- 3.96 0.502% * 0.1553% (0.39 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.05 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): 10 chemical-shift based assignments, quality = 0.433, support = 2.12, residual support = 4.3: QD1 ILE 19 - HB3 PRO 31 4.08 +/- 1.50 24.712% * 34.8459% (0.45 1.88 4.78) = 44.482% kept HG12 ILE 19 - HB3 PRO 31 4.72 +/- 1.81 20.252% * 42.3221% (0.39 2.67 4.78) = 44.276% kept HG LEU 67 - HB3 PRO 31 8.18 +/- 2.42 9.956% * 20.7334% (0.56 0.91 0.48) = 10.663% kept QG2 VAL 94 - HB3 PRO 31 7.52 +/- 2.65 11.307% * 0.3354% (0.41 0.02 0.02) = 0.196% kept QG2 ILE 48 - HB3 PRO 31 8.65 +/- 2.59 8.874% * 0.2988% (0.36 0.02 0.02) = 0.137% kept QG2 ILE 101 - HB3 PRO 31 10.59 +/- 2.80 4.666% * 0.3530% (0.43 0.02 0.02) = 0.085% QG1 VAL 62 - HB3 PRO 31 10.35 +/- 3.41 10.753% * 0.1028% (0.13 0.02 0.02) = 0.057% HG2 PRO 59 - HB3 PRO 31 13.67 +/- 4.06 1.939% * 0.4528% (0.55 0.02 0.02) = 0.045% QG2 VAL 40 - HB3 PRO 31 8.67 +/- 2.49 6.536% * 0.1028% (0.13 0.02 0.02) = 0.035% HB2 LEU 9 - HB3 PRO 31 15.95 +/- 4.77 1.005% * 0.4528% (0.55 0.02 0.02) = 0.024% 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 = 3.61, residual support = 70.4: O HA TYR 83 - HB2 TYR 83 2.63 +/- 0.29 93.623% * 99.2842% (0.18 10.0 3.61 70.42) = 99.989% kept HA LYS+ 120 - HB2 TYR 83 13.30 +/- 3.84 1.988% * 0.2095% (0.38 1.0 0.02 0.02) = 0.004% HA LYS+ 20 - HB2 TYR 83 13.31 +/- 2.74 1.486% * 0.2137% (0.39 1.0 0.02 0.02) = 0.003% HA ASN 89 - HB2 TYR 83 10.06 +/- 2.38 2.739% * 0.0882% (0.16 1.0 0.02 0.02) = 0.003% HA ASP- 36 - HB2 TYR 83 24.16 +/- 3.65 0.165% * 0.2044% (0.37 1.0 0.02 0.02) = 0.000% 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 2.80 +/- 0.22 91.178% * 99.2842% (0.13 10.0 3.61 70.42) = 99.984% kept HA LYS+ 20 - HB3 TYR 83 13.64 +/- 3.01 2.722% * 0.2137% (0.29 1.0 0.02 0.02) = 0.006% HA LYS+ 120 - HB3 TYR 83 12.91 +/- 4.12 2.286% * 0.2095% (0.28 1.0 0.02 0.02) = 0.005% HA ASN 89 - HB3 TYR 83 10.11 +/- 2.40 3.620% * 0.0882% (0.12 1.0 0.02 0.02) = 0.004% HA ASP- 36 - HB3 TYR 83 24.36 +/- 3.97 0.195% * 0.2044% (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 3673 (3.87, 1.74, 38.63 ppm): 11 chemical-shift based assignments, quality = 0.217, support = 6.3, residual support = 144.0: O T HA ILE 48 - HB ILE 48 2.62 +/- 0.28 67.710% * 90.2265% (0.21 10.0 10.00 6.51 149.75) = 96.180% kept HA LYS+ 44 - HB ILE 48 6.04 +/- 2.85 29.129% * 8.3118% (0.35 1.0 1.00 1.10 0.15) = 3.812% kept HA ASN 89 - HB ILE 48 14.75 +/- 2.24 0.484% * 0.2037% (0.48 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 88 - HB ILE 48 15.17 +/- 3.13 0.529% * 0.1699% (0.40 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 85 - HB ILE 48 17.52 +/- 3.50 0.388% * 0.2223% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA VAL 125 - HB ILE 48 23.85 +/- 7.47 0.361% * 0.1994% (0.47 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 116 - HB ILE 48 17.88 +/- 4.21 0.307% * 0.1857% (0.43 1.0 1.00 0.02 0.02) = 0.001% HA VAL 87 - HB ILE 48 17.86 +/- 2.85 0.270% * 0.1929% (0.45 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 86 - HB ILE 48 17.58 +/- 2.37 0.272% * 0.1699% (0.40 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 86 - HB ILE 48 16.77 +/- 2.34 0.309% * 0.0758% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB ILE 48 20.30 +/- 4.18 0.241% * 0.0420% (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 = 0.109, support = 6.2, residual support = 138.5: O T HA ILE 48 - HB ILE 48 2.62 +/- 0.28 78.550% * 59.1546% (0.09 10.0 10.00 6.51 149.75) = 91.330% kept HA VAL 62 - HB ILE 48 5.77 +/- 1.13 11.977% * 36.3764% (0.36 1.0 1.00 2.96 19.75) = 8.563% kept T HB2 SER 69 - HB ILE 48 11.94 +/- 2.09 1.314% * 3.5107% (0.51 1.0 10.00 0.02 0.02) = 0.091% HA THR 39 - HB ILE 48 13.11 +/- 2.47 1.104% * 0.3550% (0.52 1.0 1.00 0.02 0.02) = 0.008% HB3 TRP 51 - HB ILE 48 8.83 +/- 2.55 6.085% * 0.0485% (0.07 1.0 1.00 0.02 2.32) = 0.006% HA ASN 89 - HB ILE 48 14.75 +/- 2.24 0.564% * 0.1293% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB THR 79 - HB ILE 48 23.30 +/- 3.55 0.147% * 0.3457% (0.50 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - HB ILE 48 20.12 +/- 3.68 0.259% * 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 = 0.468, support = 5.69, residual support = 149.7: O T QD1 ILE 48 - HB ILE 48 2.71 +/- 0.33 31.168% * 36.2652% (0.51 10.0 10.00 6.05 149.75) = 34.411% kept O HG12 ILE 48 - HB ILE 48 2.75 +/- 0.28 29.975% * 36.2652% (0.51 10.0 1.00 5.09 149.75) = 33.093% kept O HG13 ILE 48 - HB ILE 48 2.49 +/- 0.26 38.857% * 27.4696% (0.38 10.0 1.00 5.91 149.75) = 32.495% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3676 (7.07, 3.35, 39.09 ppm): 3 chemical-shift based assignments, quality = 0.269, support = 3.73, residual support = 70.4: O QD TYR 83 - HB3 TYR 83 2.58 +/- 0.18 92.847% * 99.8922% (0.27 10.0 3.73 70.42) = 99.995% kept HE21 GLN 16 - HB3 TYR 83 17.08 +/- 5.16 4.187% * 0.0823% (0.22 1.0 0.02 0.02) = 0.004% QE PHE 21 - HB3 TYR 83 14.33 +/- 4.72 2.966% * 0.0255% (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 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 2.73 +/- 0.71 100.000% *100.0000% (0.27 10.0 4.82 70.42) = 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 2.91 +/- 0.55 100.000% *100.0000% (0.30 10.0 4.82 70.42) = 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): 3 chemical-shift based assignments, quality = 0.295, support = 2.27, residual support = 20.7: O HD22 ASN 15 - HB3 ASN 15 3.66 +/- 0.55 72.842% * 97.7819% (0.30 10.0 2.28 20.80) = 99.511% kept QD PHE 21 - HB3 ASN 15 10.04 +/- 4.21 15.978% * 2.1203% (0.33 1.0 0.38 0.02) = 0.473% kept HD21 ASN 119 - HB3 ASN 15 20.16 +/- 7.27 11.180% * 0.0978% (0.30 1.0 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3680 (8.97, 2.74, 39.91 ppm): 5 chemical-shift based assignments, quality = 0.323, support = 1.87, residual support = 6.24: HN LEU 17 - HB3 ASN 15 5.39 +/- 0.76 45.989% * 90.5599% (0.33 1.94 6.52) = 95.701% kept HN ARG+ 22 - HB3 ASN 15 11.26 +/- 5.34 19.493% * 5.5829% (0.09 0.42 0.02) = 2.501% kept HN PHE 21 - HB3 ASN 15 9.84 +/- 5.03 25.987% * 2.8192% (0.05 0.38 0.02) = 1.684% kept HN MET 97 - HB3 ASN 15 13.72 +/- 3.89 5.194% * 0.8259% (0.30 0.02 0.02) = 0.099% HN THR 96 - HB3 ASN 15 14.50 +/- 3.26 3.337% * 0.2120% (0.08 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. 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): 3 chemical-shift based assignments, quality = 0.229, support = 3.39, residual support = 24.8: O HN ASP- 25 - HB2 ASP- 25 2.77 +/- 0.41 86.451% * 99.5872% (0.23 10.0 3.39 24.79) = 99.969% kept HD21 ASN 57 - HB2 ASP- 25 12.23 +/- 4.31 12.528% * 0.1927% (0.44 1.0 0.02 0.02) = 0.028% HE22 GLN 16 - HB2 ASP- 25 16.82 +/- 5.92 1.021% * 0.2202% (0.51 1.0 0.02 0.02) = 0.003% 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 = 24.8: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 96.367% * 97.4387% (0.11 10.0 10.00 2.00 24.79) = 99.963% kept T HA1 GLY 58 - HB2 ASP- 25 11.56 +/- 4.28 2.606% * 1.2565% (0.15 1.0 10.00 0.02 0.02) = 0.035% HA VAL 47 - HB2 ASP- 25 13.57 +/- 2.91 0.364% * 0.1493% (0.17 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 81 - HB2 ASP- 25 27.14 +/- 6.55 0.156% * 0.3178% (0.37 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 117 - HB2 ASP- 25 20.85 +/- 6.72 0.183% * 0.2478% (0.29 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 24.47 +/- 5.68 0.075% * 0.2478% (0.29 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 22.60 +/- 3.14 0.060% * 0.2655% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB2 ASP- 25 16.37 +/- 4.05 0.190% * 0.0766% (0.09 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 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): 3 chemical-shift based assignments, quality = 0.338, support = 0.02, residual support = 0.02: HE22 GLN 16 - HB3 ASP- 25 16.47 +/- 5.52 32.989% * 49.4814% (0.43 0.02 0.02) = 46.847% kept HD21 ASN 57 - HB3 ASP- 25 12.33 +/- 3.94 46.388% * 31.4458% (0.28 0.02 0.02) = 41.864% kept HN TYR 83 - HB3 ASP- 25 21.15 +/- 5.35 20.623% * 19.0728% (0.17 0.02 0.02) = 11.288% kept Distance limit 5.50 A violated in 17 structures by 4.88 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 3.47 +/- 0.36 95.928% * 99.8843% (0.07 10.0 3.08 15.58) = 99.999% kept HN ILE 68 - HB3 ASP- 36 13.98 +/- 3.12 3.510% * 0.0212% (0.02 1.0 0.02 0.02) = 0.001% HN GLN 102 - HB3 ASP- 36 20.51 +/- 2.28 0.561% * 0.0945% (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 3689 (8.89, 2.53, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.305, support = 3.08, residual support = 15.6: O HN ASP- 36 - HB2 ASP- 36 3.30 +/- 0.72 51.426% * 76.5553% (0.36 10.0 3.08 15.58) = 78.936% kept O HN ASP- 36 - HB3 ASP- 36 3.47 +/- 0.36 45.029% * 23.3290% (0.11 10.0 3.08 15.58) = 21.063% kept HN ILE 68 - HB2 ASP- 36 14.15 +/- 3.23 1.590% * 0.0163% (0.08 1.0 0.02 0.02) = 0.001% HN GLN 102 - HB2 ASP- 36 20.66 +/- 2.45 0.240% * 0.0724% (0.34 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 36 13.98 +/- 3.12 1.472% * 0.0050% (0.02 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 36 20.51 +/- 2.28 0.243% * 0.0221% (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 3690 (7.75, 2.53, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.33, support = 2.84, residual support = 20.7: HN ALA 37 - HB2 ASP- 36 3.54 +/- 0.70 45.109% * 75.2150% (0.39 2.85 20.67) = 76.547% kept HN ALA 37 - HB3 ASP- 36 3.57 +/- 0.43 45.213% * 22.9205% (0.12 2.85 20.67) = 23.380% kept HN VAL 125 - HB2 ASP- 36 26.78 +/- 9.54 2.288% * 0.5512% (0.41 0.02 0.02) = 0.028% HN SER 124 - HB2 ASP- 36 26.49 +/- 9.01 1.435% * 0.5043% (0.38 0.02 0.02) = 0.016% HN ALA 42 - HB2 ASP- 36 11.52 +/- 1.51 1.743% * 0.3736% (0.28 0.02 0.02) = 0.015% HN ALA 42 - HB3 ASP- 36 11.13 +/- 1.43 2.199% * 0.1138% (0.08 0.02 0.02) = 0.006% HN VAL 125 - HB3 ASP- 36 27.00 +/- 8.93 1.152% * 0.1680% (0.13 0.02 0.02) = 0.004% HN SER 124 - HB3 ASP- 36 26.65 +/- 8.44 0.861% * 0.1537% (0.11 0.02 0.02) = 0.003% 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 = 2.85, residual support = 20.7: HN ALA 37 - HB3 ASP- 36 3.57 +/- 0.43 91.459% * 98.1355% (0.08 2.85 20.67) = 99.944% kept HN ALA 42 - HB3 ASP- 36 11.13 +/- 1.43 4.521% * 0.4874% (0.06 0.02 0.02) = 0.025% HN VAL 125 - HB3 ASP- 36 27.00 +/- 8.93 2.299% * 0.7191% (0.08 0.02 0.02) = 0.018% HN SER 124 - HB3 ASP- 36 26.65 +/- 8.44 1.721% * 0.6580% (0.08 0.02 0.02) = 0.013% 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 = 0.603, support = 4.17, residual support = 16.4: HN ARG+ 22 - HB ILE 29 5.02 +/- 1.66 41.408% * 57.4251% (0.67 4.49 6.94) = 58.268% kept HN PHE 21 - HB ILE 29 4.62 +/- 1.18 45.516% * 36.2412% (0.50 3.83 30.52) = 40.421% kept HN LEU 17 - HB ILE 29 10.26 +/- 3.67 9.048% * 5.7877% (0.71 0.43 0.12) = 1.283% kept HN MET 97 - HB ILE 29 12.64 +/- 2.13 2.540% * 0.3163% (0.83 0.02 0.02) = 0.020% HN THR 96 - HB ILE 29 14.84 +/- 2.34 1.487% * 0.2297% (0.61 0.02 0.02) = 0.008% 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 = 0.44, support = 4.04, residual support = 32.0: HN LEU 43 - HB ILE 68 4.80 +/- 0.82 73.342% * 89.0746% (0.44 4.20 33.47) = 95.732% kept HN LYS+ 72 - HB ILE 68 7.98 +/- 1.20 26.658% * 10.9254% (0.41 0.55 0.02) = 4.268% kept Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 3696 (7.01, 1.17, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 2.83, residual support = 4.64: QE PHE 21 - HB ILE 68 6.06 +/- 3.73 100.000% *100.0000% (0.11 2.83 4.64) = 100.000% kept Distance limit 5.50 A violated in 8 structures by 1.83 A, kept. Peak 3697 (6.88, 1.17, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.53, support = 1.16, residual support = 4.61: QD PHE 21 - HB ILE 68 5.83 +/- 2.66 44.213% * 67.2284% (0.64 1.03 4.64) = 74.172% kept HZ PHE 21 - HB ILE 68 7.65 +/- 4.43 32.885% * 30.6001% (0.19 1.59 4.64) = 25.110% kept HD21 ASN 119 - HB ILE 68 17.99 +/- 5.15 17.923% * 1.3865% (0.68 0.02 0.02) = 0.620% kept HD22 ASN 15 - HB ILE 68 15.36 +/- 3.04 4.979% * 0.7850% (0.39 0.02 0.02) = 0.098% Distance limit 5.50 A violated in 2 structures by 0.60 A, kept. Peak 3698 (7.97, 2.11, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 4.94, residual support = 53.4: O HN LEU 43 - HB3 LEU 43 2.91 +/- 0.37 57.472% * 61.0067% (0.48 10.0 4.90 53.38) = 69.693% kept O HN LEU 43 - HB2 LEU 43 3.38 +/- 0.26 39.193% * 38.8996% (0.30 10.0 5.01 53.38) = 30.304% kept HN LYS+ 72 - HB3 LEU 43 9.97 +/- 1.27 1.742% * 0.0572% (0.45 1.0 0.02 0.02) = 0.002% HN LYS+ 72 - HB2 LEU 43 9.87 +/- 0.98 1.593% * 0.0365% (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 3699 (7.02, 2.11, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.156, support = 2.29, residual support = 8.93: QE PHE 21 - HB3 LEU 43 6.79 +/- 3.52 40.917% * 67.4241% (0.18 2.54 8.93) = 58.905% kept QE PHE 21 - HB2 LEU 43 6.00 +/- 3.61 59.083% * 32.5759% (0.12 1.93 8.93) = 41.095% kept Distance limit 5.50 A violated in 6 structures by 1.33 A, kept. Peak 3700 (6.88, 2.11, 41.87 ppm): 8 chemical-shift based assignments, quality = 0.565, support = 2.16, residual support = 8.89: QD PHE 21 - HB3 LEU 43 6.95 +/- 2.38 16.137% * 58.9482% (0.74 2.49 8.93) = 51.664% kept QD PHE 21 - HB2 LEU 43 6.20 +/- 2.42 23.870% * 28.1206% (0.47 1.86 8.93) = 36.457% kept HZ PHE 21 - HB2 LEU 43 7.37 +/- 4.44 22.921% * 4.6912% (0.08 1.77 8.93) = 5.840% kept HZ PHE 21 - HB3 LEU 43 8.17 +/- 4.45 14.844% * 6.9261% (0.13 1.67 8.93) = 5.584% kept HD21 ASN 119 - HB3 LEU 43 19.48 +/- 6.34 11.778% * 0.4579% (0.71 0.02 0.02) = 0.293% kept HD21 ASN 119 - HB2 LEU 43 19.14 +/- 5.70 6.016% * 0.2920% (0.45 0.02 0.02) = 0.095% HD22 ASN 15 - HB3 LEU 43 16.94 +/- 3.20 2.023% * 0.3445% (0.54 0.02 0.02) = 0.038% HD22 ASN 15 - HB2 LEU 43 16.61 +/- 3.18 2.412% * 0.2197% (0.34 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 2 structures by 0.25 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 = 2.56, residual support = 7.66: HN THR 79 - HB3 ASP- 82 5.51 +/- 1.87 76.851% * 97.6244% (0.11 2.56 7.68) = 99.764% kept HN LYS+ 66 - HB3 ASP- 82 21.44 +/- 6.32 16.711% * 0.7616% (0.11 0.02 0.02) = 0.169% kept HN GLU- 54 - HB3 ASP- 82 23.07 +/- 5.55 2.652% * 0.9877% (0.14 0.02 0.02) = 0.035% HN GLY 30 - HB3 ASP- 82 19.84 +/- 3.74 3.786% * 0.6263% (0.09 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 2 structures by 0.50 A, kept. Peak 3704 (9.05, 2.17, 41.26 ppm): 4 chemical-shift based assignments, quality = 0.123, support = 2.29, residual support = 7.66: HN THR 79 - HB2 ASP- 82 5.01 +/- 1.79 79.307% * 97.3516% (0.12 2.29 7.68) = 99.770% kept HN LYS+ 66 - HB2 ASP- 82 20.95 +/- 5.89 14.541% * 0.8490% (0.12 0.02 0.02) = 0.160% kept HN GLU- 54 - HB2 ASP- 82 22.85 +/- 5.46 2.807% * 1.1011% (0.16 0.02 0.02) = 0.040% HN GLY 30 - HB2 ASP- 82 19.35 +/- 3.63 3.345% * 0.6982% (0.10 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 2 structures by 0.39 A, kept. Peak 3705 (8.26, 2.72, 41.54 ppm): 13 chemical-shift based assignments, quality = 0.187, support = 2.21, residual support = 15.2: O HN ASP- 115 - HB3 ASP- 115 3.20 +/- 0.48 60.458% * 99.0648% (0.19 10.0 2.21 15.21) = 99.939% kept HN THR 106 - HB3 ASP- 115 13.43 +/- 3.59 5.545% * 0.4380% (0.18 1.0 0.09 0.02) = 0.041% HN ASP- 28 - HB3 ASP- 115 15.67 +/- 6.59 14.405% * 0.0154% (0.03 1.0 0.02 0.02) = 0.004% HN GLU- 12 - HB3 ASP- 115 22.49 +/- 6.89 3.503% * 0.0566% (0.11 1.0 0.02 0.02) = 0.003% HN MET 118 - HB3 ASP- 115 9.08 +/- 1.48 4.388% * 0.0411% (0.08 1.0 0.02 0.02) = 0.003% HN HIS+ 7 - HB3 ASP- 115 24.45 +/- 6.84 1.957% * 0.0835% (0.16 1.0 0.02 0.02) = 0.003% HN GLN 16 - HB3 ASP- 115 18.08 +/- 5.14 1.675% * 0.0923% (0.17 1.0 0.02 0.02) = 0.003% HN ASN 89 - HB3 ASP- 115 10.96 +/- 2.81 3.166% * 0.0448% (0.08 1.0 0.02 0.02) = 0.002% HN LEU 67 - HB3 ASP- 115 17.75 +/- 4.38 1.304% * 0.0448% (0.08 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB3 ASP- 115 20.51 +/- 6.78 1.122% * 0.0341% (0.06 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 ASP- 115 17.89 +/- 2.89 0.604% * 0.0448% (0.08 1.0 0.02 0.02) = 0.000% HN HIS+ 8 - HB3 ASP- 115 24.03 +/- 6.72 1.213% * 0.0175% (0.03 1.0 0.02 0.02) = 0.000% HN SER 49 - HB3 ASP- 115 18.98 +/- 4.87 0.660% * 0.0223% (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 3706 (8.26, 2.53, 41.54 ppm): 13 chemical-shift based assignments, quality = 0.206, support = 2.21, residual support = 15.2: O HN ASP- 115 - HB2 ASP- 115 3.38 +/- 0.59 62.684% * 99.0648% (0.21 10.0 2.21 15.21) = 99.953% kept HN THR 106 - HB2 ASP- 115 13.55 +/- 3.59 4.022% * 0.4380% (0.20 1.0 0.09 0.02) = 0.028% HN MET 118 - HB2 ASP- 115 8.53 +/- 1.54 6.551% * 0.0411% (0.09 1.0 0.02 0.02) = 0.004% HN ASP- 28 - HB2 ASP- 115 15.69 +/- 6.67 13.800% * 0.0154% (0.03 1.0 0.02 0.02) = 0.003% HN ASN 89 - HB2 ASP- 115 10.74 +/- 3.05 4.521% * 0.0448% (0.09 1.0 0.02 0.02) = 0.003% HN GLN 16 - HB2 ASP- 115 18.23 +/- 5.04 1.743% * 0.0923% (0.19 1.0 0.02 0.02) = 0.003% HN GLU- 12 - HB2 ASP- 115 22.50 +/- 6.89 1.647% * 0.0566% (0.12 1.0 0.02 0.02) = 0.002% HN HIS+ 7 - HB2 ASP- 115 24.36 +/- 6.58 0.797% * 0.0835% (0.17 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB2 ASP- 115 17.93 +/- 4.51 1.140% * 0.0448% (0.09 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB2 ASP- 115 20.80 +/- 6.51 1.362% * 0.0341% (0.07 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 ASP- 115 18.05 +/- 2.98 0.560% * 0.0448% (0.09 1.0 0.02 0.02) = 0.000% HN SER 49 - HB2 ASP- 115 19.07 +/- 4.70 0.596% * 0.0223% (0.05 1.0 0.02 0.02) = 0.000% HN HIS+ 8 - HB2 ASP- 115 23.99 +/- 6.45 0.576% * 0.0175% (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 3707 (4.86, 2.53, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.121, support = 0.02, residual support = 0.02: HA THR 95 - HB2 ASP- 115 16.01 +/- 5.97 21.749% * 47.5845% (0.18 0.02 0.02) = 44.287% kept HA ILE 19 - HB2 ASP- 115 14.27 +/- 4.64 24.371% * 26.7017% (0.10 0.02 0.02) = 27.848% kept HA ASN 89 - HB2 ASP- 115 11.45 +/- 2.80 35.618% * 10.4615% (0.04 0.02 0.02) = 15.946% kept HA SER 69 - HB2 ASP- 115 16.11 +/- 4.77 18.262% * 15.2523% (0.06 0.02 0.02) = 11.920% kept Distance limit 5.50 A violated in 15 structures by 3.80 A, eliminated. Peak unassigned. Peak 3708 (4.86, 2.72, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.112, support = 0.02, residual support = 0.02: HA THR 95 - HB3 ASP- 115 15.78 +/- 5.87 22.701% * 47.5845% (0.16 0.02 0.02) = 45.541% kept HA ILE 19 - HB3 ASP- 115 14.13 +/- 4.49 24.633% * 26.7017% (0.09 0.02 0.02) = 27.730% kept HA ASN 89 - HB3 ASP- 115 11.46 +/- 2.55 35.332% * 10.4615% (0.04 0.02 0.02) = 15.583% kept HA SER 69 - HB3 ASP- 115 15.98 +/- 4.62 17.334% * 15.2523% (0.05 0.02 0.02) = 11.146% kept Distance limit 5.50 A violated in 15 structures by 3.78 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 = 0.586, support = 3.86, residual support = 49.7: O QD PHE 34 - HB3 PHE 34 2.51 +/- 0.16 49.817% * 77.1510% (0.58 10.0 3.93 49.84) = 96.159% kept QE PHE 34 - HB3 PHE 34 4.49 +/- 0.04 8.709% * 12.3705% (0.80 1.0 2.33 49.84) = 2.695% kept HZ PHE 34 - HB3 PHE 34 5.84 +/- 0.00 3.957% * 9.6326% (0.80 1.0 1.81 49.84) = 0.954% kept HZ2 TRP 51 - HA1 GLY 58 7.39 +/- 3.28 17.543% * 0.4230% (0.07 1.0 0.93 4.06) = 0.186% kept QD PHE 34 - HE3 LYS+ 72 11.17 +/- 3.71 3.766% * 0.0111% (0.08 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB3 PHE 34 13.07 +/- 2.40 0.576% * 0.0687% (0.52 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HB3 PHE 34 16.83 +/- 3.51 0.313% * 0.1062% (0.80 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HE3 LYS+ 72 13.96 +/- 4.69 2.937% * 0.0093% (0.07 1.0 0.02 0.02) = 0.001% QE PHE 34 - HE3 LYS+ 72 10.62 +/- 3.36 1.676% * 0.0153% (0.12 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HE3 LYS+ 72 12.14 +/- 3.68 0.959% * 0.0153% (0.12 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 72 16.10 +/- 4.46 1.361% * 0.0099% (0.07 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 81 8.26 +/- 1.67 2.642% * 0.0050% (0.04 1.0 0.02 5.42) = 0.000% HZ PHE 34 - HA1 GLY 58 13.22 +/- 3.20 0.803% * 0.0091% (0.07 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 PHE 34 20.95 +/- 3.16 0.111% * 0.0644% (0.48 1.0 0.02 0.02) = 0.000% QE PHE 34 - HA1 GLY 58 12.28 +/- 2.73 0.762% * 0.0091% (0.07 1.0 0.02 0.02) = 0.000% HN VAL 47 - HA1 GLY 58 10.73 +/- 1.94 1.018% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 72 18.33 +/- 3.38 0.190% * 0.0153% (0.12 1.0 0.02 0.02) = 0.000% QD PHE 34 - HA1 GLY 58 13.76 +/- 2.69 0.435% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 108 15.26 +/- 4.71 0.580% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 108 16.52 +/- 2.82 0.254% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 19.59 +/- 4.48 0.250% * 0.0055% (0.04 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 108 17.42 +/- 3.52 0.295% * 0.0044% (0.03 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 108 22.54 +/- 5.09 0.192% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 81 21.39 +/- 3.27 0.123% * 0.0083% (0.06 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 108 18.30 +/- 2.82 0.167% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 81 24.85 +/- 5.04 0.106% * 0.0083% (0.06 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 81 23.61 +/- 3.78 0.099% * 0.0083% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 108 23.63 +/- 5.11 0.209% * 0.0039% (0.03 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 81 22.51 +/- 3.26 0.095% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 81 26.31 +/- 4.47 0.056% * 0.0053% (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 3711 (8.77, 3.17, 42.79 ppm): 20 chemical-shift based assignments, quality = 0.639, support = 4.06, residual support = 49.8: O HN PHE 34 - HB3 PHE 34 3.37 +/- 0.42 44.336% * 99.3526% (0.64 10.0 4.07 49.84) = 99.851% kept HN SER 69 - HB3 PHE 34 8.12 +/- 3.66 16.102% * 0.3380% (0.52 1.0 0.08 0.02) = 0.123% kept HN THR 95 - HB3 PHE 34 12.67 +/- 4.57 7.161% * 0.1036% (0.67 1.0 0.02 0.02) = 0.017% HN THR 95 - HE3 LYS+ 72 7.77 +/- 3.60 9.086% * 0.0150% (0.10 1.0 0.02 2.97) = 0.003% HN VAL 62 - HB3 PHE 34 14.95 +/- 3.24 0.980% * 0.0753% (0.48 1.0 0.02 0.02) = 0.002% HN SER 69 - HE3 LYS+ 72 8.17 +/- 2.47 6.343% * 0.0116% (0.07 1.0 0.02 0.42) = 0.002% HN VAL 62 - HA1 GLY 58 9.42 +/- 1.89 3.530% * 0.0064% (0.04 1.0 0.02 2.73) = 0.001% HN THR 95 - HE3 LYS+ 108 14.56 +/- 4.94 3.402% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% HN SER 69 - HA1 GLY 58 13.98 +/- 2.98 2.830% * 0.0068% (0.04 1.0 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 72 13.79 +/- 4.06 1.242% * 0.0143% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 72 16.06 +/- 4.72 1.566% * 0.0109% (0.07 1.0 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 81 18.10 +/- 3.89 0.624% * 0.0081% (0.05 1.0 0.02 0.02) = 0.000% HN PHE 34 - HA1 GLY 58 16.55 +/- 3.71 0.572% * 0.0085% (0.05 1.0 0.02 0.02) = 0.000% HN THR 95 - HA1 GLY 58 16.90 +/- 3.44 0.489% * 0.0088% (0.06 1.0 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 108 20.19 +/- 4.93 0.572% * 0.0056% (0.04 1.0 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 81 21.72 +/- 3.98 0.323% * 0.0062% (0.04 1.0 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 108 18.91 +/- 3.12 0.387% * 0.0045% (0.03 1.0 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 81 25.99 +/- 3.12 0.116% * 0.0077% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 108 24.96 +/- 4.88 0.201% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 81 27.16 +/- 4.53 0.139% * 0.0059% (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 3712 (8.78, 2.60, 42.79 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 4.02, residual support = 49.8: O HN PHE 34 - HB2 PHE 34 2.98 +/- 0.55 66.391% * 99.3129% (0.36 10.0 4.03 49.84) = 99.923% kept HN SER 69 - HB2 PHE 34 8.04 +/- 3.54 18.022% * 0.1883% (0.69 1.0 0.02 0.02) = 0.051% HN THR 95 - HB2 PHE 34 12.65 +/- 4.01 6.140% * 0.2036% (0.74 1.0 0.02 0.02) = 0.019% HN VAL 62 - HA1 GLY 58 9.42 +/- 1.89 5.183% * 0.0264% (0.10 1.0 0.02 2.73) = 0.002% HN SER 69 - HA1 GLY 58 13.98 +/- 2.98 1.395% * 0.0789% (0.29 1.0 0.02 0.02) = 0.002% HN VAL 62 - HB2 PHE 34 14.60 +/- 3.45 1.403% * 0.0630% (0.23 1.0 0.02 0.02) = 0.001% HN THR 95 - HA1 GLY 58 16.90 +/- 3.44 0.731% * 0.0853% (0.31 1.0 0.02 0.02) = 0.001% HN PHE 34 - HA1 GLY 58 16.55 +/- 3.71 0.736% * 0.0416% (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 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): 14 chemical-shift based assignments, quality = 0.334, support = 2.19, residual support = 4.15: HA ASN 15 - HB2 LEU 23 11.67 +/- 7.52 18.886% * 27.4061% (0.35 2.11 6.03) = 38.682% kept HA ASP- 115 - HB2 LEU 23 15.37 +/- 8.18 13.610% * 29.2481% (0.29 2.74 5.06) = 29.751% kept HA PRO 116 - HB2 LEU 23 14.50 +/- 6.58 9.854% * 31.0660% (0.37 2.27 1.28) = 22.877% kept HA LYS+ 113 - HB2 LEU 23 16.44 +/- 7.01 8.688% * 6.9983% (0.47 0.40 0.02) = 4.544% kept HA ASN 89 - HB2 LEU 23 13.00 +/- 4.06 11.141% * 3.4811% (0.13 0.75 0.27) = 2.899% kept HA ASN 15 - HB ILE 29 11.43 +/- 6.39 18.076% * 0.8190% (0.23 0.10 0.81) = 1.106% kept HA ASP- 115 - HB ILE 29 16.85 +/- 6.47 4.874% * 0.1393% (0.19 0.02 0.02) = 0.051% HA MET 97 - HB2 LEU 23 14.70 +/- 4.02 6.927% * 0.0582% (0.08 0.02 0.02) = 0.030% HA PRO 116 - HB ILE 29 15.83 +/- 4.95 1.409% * 0.1787% (0.24 0.02 0.02) = 0.019% HA LYS+ 113 - HB ILE 29 18.12 +/- 5.37 0.890% * 0.2271% (0.31 0.02 0.02) = 0.015% HA ASN 89 - HB ILE 29 12.58 +/- 3.16 2.475% * 0.0605% (0.08 0.02 0.02) = 0.011% HA MET 97 - HB ILE 29 12.75 +/- 3.12 2.377% * 0.0380% (0.05 0.02 0.02) = 0.007% HA GLU- 107 - HB2 LEU 23 20.37 +/- 3.42 0.442% * 0.1692% (0.23 0.02 0.02) = 0.006% HA GLU- 107 - HB ILE 29 20.15 +/- 3.26 0.351% * 0.1103% (0.15 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3717 (2.72, 1.93, 41.57 ppm): 12 chemical-shift based assignments, quality = 0.326, support = 1.91, residual support = 10.9: HB3 ASP- 115 - HB2 LEU 23 14.67 +/- 8.34 16.669% * 28.1978% (0.35 2.06 5.06) = 27.081% kept HA1 GLY 58 - HB ILE 29 7.76 +/- 3.99 20.169% * 21.9384% (0.32 1.74 5.51) = 25.494% kept HB3 PHE 21 - HB ILE 29 4.67 +/- 1.41 28.095% * 14.9568% (0.16 2.37 30.52) = 24.210% kept HA1 GLY 58 - HB2 LEU 23 9.16 +/- 3.68 12.953% * 28.9775% (0.50 1.50 3.34) = 21.626% kept HE3 LYS+ 20 - HB ILE 29 7.69 +/- 1.98 6.867% * 3.3295% (0.09 0.92 0.28) = 1.317% kept HB3 HIS+ 6 - HB2 LEU 23 18.37 +/- 6.66 1.481% * 1.5417% (0.50 0.08 0.02) = 0.132% kept HB3 PHE 21 - HB2 LEU 23 7.20 +/- 1.36 6.346% * 0.1940% (0.25 0.02 0.02) = 0.071% HE3 LYS+ 20 - HB2 LEU 23 9.58 +/- 2.30 3.353% * 0.1108% (0.14 0.02 0.02) = 0.021% HB3 ASP- 115 - HB ILE 29 16.16 +/- 6.46 1.930% * 0.1784% (0.23 0.02 0.02) = 0.020% HB3 HIS+ 6 - HB ILE 29 17.44 +/- 5.57 1.316% * 0.2546% (0.33 0.02 0.02) = 0.019% HE3 LYS+ 120 - HB2 LEU 23 21.84 +/- 5.22 0.450% * 0.1940% (0.25 0.02 0.02) = 0.005% HE3 LYS+ 120 - HB ILE 29 23.00 +/- 5.23 0.371% * 0.1264% (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 = 0.432, support = 3.84, residual support = 37.2: O T QD2 LEU 23 - HB2 LEU 23 2.67 +/- 0.41 68.342% * 58.5854% (0.47 10.0 10.00 4.22 45.63) = 75.331% kept T QD2 LEU 23 - HB ILE 29 4.44 +/- 1.58 31.658% * 41.4146% (0.33 1.0 10.00 2.70 11.29) = 24.669% 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 = 0.214, support = 2.99, residual support = 36.1: O T QD1 LEU 23 - HB2 LEU 23 2.52 +/- 0.41 64.707% * 58.5854% (0.23 10.0 10.00 2.94 45.63) = 72.172% kept T QD1 LEU 23 - HB ILE 29 4.29 +/- 1.78 35.293% * 41.4146% (0.16 1.0 10.00 3.11 11.29) = 27.828% 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): 5 chemical-shift based assignments, quality = 0.091, support = 0.02, residual support = 0.02: HA LYS+ 72 - HB3 ASP- 82 13.16 +/- 3.61 34.968% * 17.4172% (0.08 0.02 0.02) = 32.095% kept HA ASP- 25 - HB3 ASP- 82 22.56 +/- 6.58 17.169% * 28.1474% (0.12 0.02 0.02) = 25.466% kept HA ASN 89 - HB3 ASP- 82 13.34 +/- 1.93 32.336% * 13.9776% (0.06 0.02 0.02) = 23.818% kept HA LEU 9 - HB3 ASP- 82 24.97 +/- 5.73 10.094% * 28.6523% (0.12 0.02 0.02) = 15.241% kept HA HIS+ 6 - HB3 ASP- 82 26.54 +/- 7.07 5.433% * 11.8055% (0.05 0.02 0.02) = 3.380% kept Distance limit 5.50 A violated in 17 structures by 5.02 A, eliminated. Peak unassigned. Peak 3723 (-0.07, 2.10, 41.75 ppm): 4 chemical-shift based assignments, quality = 0.114, support = 4.41, residual support = 53.4: O T QD1 LEU 43 - HB2 LEU 43 2.28 +/- 0.29 56.327% * 43.5741% (0.10 10.0 10.00 4.46 53.38) = 52.401% kept O T QD1 LEU 43 - HB3 LEU 43 2.68 +/- 0.45 39.831% * 55.9502% (0.13 10.0 10.00 4.35 53.38) = 47.579% kept QD1 LEU 74 - HB3 LEU 43 10.21 +/- 3.03 1.747% * 0.2674% (0.61 1.0 1.00 0.02 0.02) = 0.010% QD1 LEU 74 - HB2 LEU 43 9.68 +/- 2.94 2.095% * 0.2083% (0.48 1.0 1.00 0.02 0.02) = 0.009% 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 = 0.649, support = 3.43, residual support = 53.1: O HA LEU 43 - HB3 LEU 43 2.61 +/- 0.33 37.904% * 53.8381% (0.73 10.0 2.81 53.38) = 53.667% kept O HA LEU 43 - HB2 LEU 43 2.50 +/- 0.25 41.472% * 41.9291% (0.56 10.0 4.16 53.38) = 45.730% kept HA LYS+ 44 - HB3 LEU 43 4.99 +/- 0.73 6.082% * 2.3573% (0.18 1.0 3.61 10.05) = 0.377% kept HA LYS+ 44 - HB2 LEU 43 4.84 +/- 0.41 5.600% * 1.4452% (0.14 1.0 2.85 10.05) = 0.213% kept HA ILE 48 - HB2 LEU 43 7.96 +/- 2.16 4.246% * 0.0497% (0.67 1.0 0.02 0.02) = 0.006% HA ILE 48 - HB3 LEU 43 8.81 +/- 1.88 1.870% * 0.0638% (0.86 1.0 0.02 0.02) = 0.003% HD3 PRO 104 - HB3 LEU 43 12.28 +/- 2.78 0.597% * 0.0691% (0.93 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB3 LEU 43 13.21 +/- 3.13 0.607% * 0.0552% (0.74 1.0 0.02 0.02) = 0.001% HD3 PRO 104 - HB2 LEU 43 11.84 +/- 2.44 0.551% * 0.0538% (0.72 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB2 LEU 43 12.85 +/- 2.76 0.549% * 0.0430% (0.58 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HB3 LEU 43 15.04 +/- 2.10 0.240% * 0.0538% (0.73 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HB2 LEU 43 14.41 +/- 2.18 0.281% * 0.0419% (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 3726 (3.48, 2.10, 41.75 ppm): 14 chemical-shift based assignments, quality = 0.588, support = 2.22, residual support = 2.24: HD3 PRO 31 - HB2 LEU 43 6.62 +/- 1.62 12.501% * 44.8608% (0.64 3.17 3.10) = 51.157% kept HD3 PRO 31 - HB3 LEU 43 7.21 +/- 1.62 8.169% * 20.5296% (0.82 1.13 3.10) = 15.299% kept HA1 GLY 30 - HB2 LEU 43 7.24 +/- 2.65 11.879% * 13.4952% (0.39 1.57 0.65) = 14.624% kept HA1 GLY 30 - HB3 LEU 43 7.92 +/- 2.69 9.511% * 14.6772% (0.50 1.33 0.65) = 12.734% kept HB3 SER 69 - HB3 LEU 43 6.76 +/- 1.75 13.125% * 2.9958% (0.24 0.57 0.12) = 3.587% kept HB3 SER 69 - HB2 LEU 43 7.00 +/- 1.61 11.372% * 2.0034% (0.18 0.49 0.12) = 2.078% kept HA1 GLY 71 - HB3 LEU 43 10.21 +/- 1.66 4.358% * 0.3504% (0.79 0.02 0.02) = 0.139% kept HA1 GLY 71 - HB2 LEU 43 10.23 +/- 1.44 3.803% * 0.2729% (0.62 0.02 0.02) = 0.095% HA ILE 48 - HB2 LEU 43 7.96 +/- 2.16 10.556% * 0.0975% (0.22 0.02 0.02) = 0.094% HA ASN 89 - HB3 LEU 43 13.21 +/- 3.13 4.310% * 0.1754% (0.40 0.02 0.02) = 0.069% HA ILE 48 - HB3 LEU 43 8.81 +/- 1.88 5.731% * 0.1253% (0.28 0.02 0.02) = 0.065% HA ASN 89 - HB2 LEU 43 12.85 +/- 2.76 3.499% * 0.1366% (0.31 0.02 0.02) = 0.044% HA VAL 80 - HB3 LEU 43 19.10 +/- 4.24 0.570% * 0.1574% (0.36 0.02 0.02) = 0.008% HA VAL 80 - HB2 LEU 43 18.55 +/- 4.16 0.619% * 0.1226% (0.28 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 3727 (3.49, 1.16, 41.79 ppm): 6 chemical-shift based assignments, quality = 0.247, support = 1.6, residual support = 5.1: HB3 SER 69 - HB ILE 68 6.24 +/- 0.64 22.139% * 43.6552% (0.23 2.02 7.41) = 49.937% kept HA1 GLY 30 - HB ILE 68 7.09 +/- 2.05 18.774% * 39.5537% (0.31 1.38 2.46) = 38.368% kept HD3 PRO 31 - HB ILE 68 5.92 +/- 1.26 25.222% * 5.0768% (0.12 0.46 6.61) = 6.616% kept HA ASN 89 - HB ILE 68 11.29 +/- 2.70 6.536% * 8.5685% (0.14 0.66 0.50) = 2.894% kept HA ILE 48 - HB ILE 68 8.52 +/- 2.46 13.409% * 2.9431% (0.11 0.29 0.02) = 2.039% kept HA1 GLY 71 - HB ILE 68 8.50 +/- 1.73 13.919% * 0.2027% (0.11 0.02 0.02) = 0.146% kept Distance limit 5.50 A violated in 0 structures by 0.01 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): 10 chemical-shift based assignments, quality = 0.231, support = 0.568, residual support = 2.76: HA ASN 89 - HD3 ARG+ 84 11.57 +/- 1.72 4.033% * 84.9062% (0.33 0.88 0.57) = 55.129% kept HD2 PRO 52 - HD2 ARG+ 53 4.47 +/- 0.54 54.363% * 3.9361% (0.06 0.24 6.75) = 34.446% kept HA ILE 48 - HD2 ARG+ 53 10.77 +/- 3.22 15.155% * 1.8614% (0.32 0.02 0.38) = 4.541% kept HB2 HIS+ 4 - HD2 ARG+ 53 18.44 +/-11.46 18.071% * 1.5176% (0.26 0.02 2.36) = 4.415% kept HA ASN 89 - HD2 ARG+ 53 18.32 +/- 4.16 1.883% * 1.4011% (0.24 0.02 0.02) = 0.425% kept HB2 HIS+ 4 - HD3 ARG+ 84 25.88 +/- 8.07 0.995% * 2.0951% (0.36 0.02 0.02) = 0.336% kept HA ILE 48 - HD3 ARG+ 84 21.32 +/- 4.11 0.690% * 2.5698% (0.44 0.02 0.02) = 0.286% kept HA LEU 43 - HD2 ARG+ 53 15.98 +/- 3.66 3.331% * 0.5270% (0.09 0.02 0.02) = 0.283% kept HA LEU 43 - HD3 ARG+ 84 21.20 +/- 4.28 0.704% * 0.7275% (0.12 0.02 0.02) = 0.082% HD2 PRO 52 - HD3 ARG+ 84 23.76 +/- 5.98 0.775% * 0.4582% (0.08 0.02 0.02) = 0.057% Distance limit 5.50 A violated in 0 structures by 0.00 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): 12 chemical-shift based assignments, quality = 0.125, support = 2.01, residual support = 2.8: HG3 LYS+ 78 - HB3 ASP- 82 7.26 +/- 2.46 24.121% * 44.9997% (0.17 1.59 1.20) = 50.942% kept HG3 ARG+ 84 - HB3 ASP- 82 6.34 +/- 1.31 27.399% * 31.5783% (0.07 2.89 5.38) = 40.606% kept HB3 ARG+ 22 - HB3 ASP- 82 17.86 +/- 6.59 10.314% * 11.5577% (0.14 0.50 0.11) = 5.594% kept HB2 HIS+ 8 - HB3 ASP- 82 25.46 +/- 7.71 6.242% * 3.7758% (0.07 0.35 0.02) = 1.106% kept HG LEU 23 - HB3 ASP- 82 19.16 +/- 4.62 3.752% * 3.3787% (0.25 0.08 0.02) = 0.595% kept HB3 MET 97 - HB3 ASP- 82 15.29 +/- 4.66 6.223% * 1.6128% (0.12 0.08 0.02) = 0.471% kept HB ILE 100 - HB3 ASP- 82 14.30 +/- 4.21 9.080% * 0.8096% (0.24 0.02 0.02) = 0.345% kept HG12 ILE 101 - HB3 ASP- 82 11.86 +/- 3.02 6.273% * 0.8096% (0.24 0.02 0.02) = 0.238% kept HB2 LEU 67 - HB3 ASP- 82 20.16 +/- 4.88 1.106% * 0.8096% (0.24 0.02 0.02) = 0.042% HG2 LYS+ 110 - HB3 ASP- 82 17.00 +/- 4.19 2.153% * 0.2707% (0.08 0.02 0.02) = 0.027% HG3 LYS+ 110 - HB3 ASP- 82 16.53 +/- 3.75 2.077% * 0.2438% (0.07 0.02 0.02) = 0.024% HB3 LEU 17 - HB3 ASP- 82 18.64 +/- 3.98 1.261% * 0.1536% (0.05 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.17 A, kept. Not enough quality. Peak unassigned. Peak 3736 (1.64, 2.17, 41.26 ppm): 10 chemical-shift based assignments, quality = 0.166, support = 2.55, residual support = 4.01: HG3 ARG+ 84 - HB2 ASP- 82 5.81 +/- 1.51 31.177% * 53.7930% (0.17 3.03 5.38) = 69.765% kept HG3 LYS+ 78 - HB2 ASP- 82 7.01 +/- 2.11 23.494% * 21.9883% (0.11 1.91 1.20) = 21.490% kept HB3 ARG+ 22 - HB2 ASP- 82 17.40 +/- 6.57 12.289% * 12.2127% (0.27 0.43 0.11) = 6.243% kept HB2 HIS+ 8 - HB2 ASP- 82 25.12 +/- 7.54 4.914% * 6.1386% (0.17 0.35 0.02) = 1.255% kept HB3 MET 97 - HB2 ASP- 82 14.75 +/- 4.53 7.765% * 2.1184% (0.25 0.08 0.02) = 0.684% kept HG LEU 23 - HB2 ASP- 82 18.80 +/- 4.60 2.923% * 2.3333% (0.24 0.10 0.02) = 0.284% kept HB ILE 100 - HB2 ASP- 82 13.80 +/- 3.70 7.571% * 0.4372% (0.21 0.02 0.02) = 0.138% kept HG12 ILE 101 - HB2 ASP- 82 11.19 +/- 2.88 6.063% * 0.4372% (0.21 0.02 0.02) = 0.110% kept HB2 LEU 67 - HB2 ASP- 82 19.70 +/- 4.41 1.031% * 0.4372% (0.21 0.02 0.02) = 0.019% HB3 MET 126 - HB2 ASP- 82 18.32 +/- 6.49 2.773% * 0.1043% (0.05 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.01 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 = 1.85, residual support = 5.06: T QD2 LEU 23 - HB3 ASP- 115 12.44 +/- 7.01 100.000% *100.0000% (0.42 10.00 1.85 5.06) = 100.000% kept Distance limit 5.50 A violated in 14 structures by 7.47 A, kept. Peak 3739 (0.28, 1.93, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.827, support = 4.22, residual support = 45.6: O T QD2 LEU 23 - HB2 LEU 23 2.67 +/- 0.41 100.000% *100.0000% (0.83 10.0 10.00 4.22 45.63) = 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): 7 chemical-shift based assignments, quality = 0.546, support = 1.06, residual support = 1.59: HB3 GLU- 50 - HB2 LEU 23 7.41 +/- 3.97 33.099% * 92.0612% (0.55 1.09 1.64) = 97.128% kept HB2 HIS+ 7 - HB2 LEU 23 16.50 +/- 6.71 14.041% * 2.0979% (0.68 0.02 0.02) = 0.939% kept HB VAL 94 - HB2 LEU 23 15.47 +/- 3.53 10.315% * 2.1884% (0.70 0.02 0.02) = 0.720% kept HB2 ARG+ 84 - HB2 LEU 23 17.90 +/- 5.79 10.050% * 1.9025% (0.61 0.02 0.02) = 0.609% kept HB ILE 48 - HB2 LEU 23 10.30 +/- 2.32 16.251% * 0.5833% (0.19 0.02 0.02) = 0.302% kept HB3 ARG+ 53 - HB2 LEU 23 11.09 +/- 3.21 9.344% * 0.5833% (0.19 0.02 0.02) = 0.174% kept HB3 GLU- 18 - HB2 LEU 23 13.84 +/- 2.47 6.900% * 0.5833% (0.19 0.02 0.02) = 0.128% kept Distance limit 5.50 A violated in 2 structures by 0.43 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): 8 chemical-shift based assignments, quality = 0.348, support = 3.06, residual support = 36.8: O HN ASP- 28 - HB2 ASP- 28 3.41 +/- 0.57 63.847% * 98.5860% (0.35 10.0 3.06 36.90) = 99.858% kept HN VAL 99 - HB2 ASP- 28 9.70 +/- 3.23 8.085% * 0.9355% (0.31 1.0 0.21 0.31) = 0.120% kept HN ASN 76 - HB2 ASP- 28 14.63 +/- 4.26 10.235% * 0.0419% (0.15 1.0 0.02 0.02) = 0.007% HN GLY 114 - HB2 ASP- 28 15.49 +/- 5.27 10.707% * 0.0302% (0.11 1.0 0.02 0.02) = 0.005% HN LEU 9 - HB2 ASP- 28 16.36 +/- 4.10 1.613% * 0.1310% (0.46 1.0 0.02 0.02) = 0.003% HN ALA 91 - HB2 ASP- 28 14.21 +/- 2.00 1.243% * 0.1358% (0.48 1.0 0.02 0.02) = 0.003% HN HIS+ 8 - HB2 ASP- 28 17.54 +/- 4.77 1.552% * 0.0933% (0.33 1.0 0.02 0.02) = 0.002% HN ASN 89 - HB2 ASP- 28 11.64 +/- 2.74 2.717% * 0.0463% (0.16 1.0 0.02 0.23) = 0.002% 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 = 0.43, support = 4.57, residual support = 29.1: HN ILE 29 - HB2 ASP- 28 3.73 +/- 0.41 76.488% * 99.7633% (0.43 4.57 29.09) = 99.927% kept HN LEU 23 - HB2 ASP- 28 6.48 +/- 1.50 23.512% * 0.2367% (0.23 0.02 0.02) = 0.073% 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 = 0.43, support = 5.85, residual support = 29.1: HN ILE 29 - HB3 ASP- 28 3.38 +/- 0.55 78.457% * 99.8148% (0.43 5.85 29.09) = 99.949% kept HN LEU 23 - HB3 ASP- 28 6.71 +/- 1.62 21.543% * 0.1852% (0.23 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3750 (8.51, 1.35, 45.37 ppm): 3 chemical-shift based assignments, quality = 0.166, support = 5.92, residual support = 36.1: HN GLU- 18 - HB2 LEU 17 3.73 +/- 0.64 70.534% * 56.1004% (0.10 6.80 42.31) = 85.162% kept HN HIS+ 4 - HB2 LEU 17 16.52 +/- 6.44 15.718% * 43.6024% (0.57 0.88 0.41) = 14.750% kept HN GLU- 10 - HB2 LEU 17 13.24 +/- 5.16 13.748% * 0.2972% (0.17 0.02 0.02) = 0.088% 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 = 2.48, residual support = 14.2: O HN ALA 93 - HA1 GLY 92 3.32 +/- 0.22 98.050% * 99.4325% (0.13 10.0 2.48 14.23) = 99.995% kept HN LYS+ 63 - HA1 GLY 92 20.98 +/- 3.91 0.828% * 0.3505% (0.46 1.0 0.02 0.02) = 0.003% HN LYS+ 55 - HA1 GLY 92 20.86 +/- 5.65 1.122% * 0.2169% (0.28 1.0 0.02 0.02) = 0.002% 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 = 2.48, residual support = 14.2: O HN ALA 93 - HA2 GLY 92 3.31 +/- 0.25 98.660% * 99.4325% (0.15 10.0 2.48 14.23) = 99.996% kept HN LYS+ 63 - HA2 GLY 92 21.84 +/- 4.05 0.612% * 0.3505% (0.52 1.0 0.02 0.02) = 0.002% HN LYS+ 55 - HA2 GLY 92 21.88 +/- 5.47 0.728% * 0.2169% (0.32 1.0 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3755 (8.46, 3.82, 45.56 ppm): 7 chemical-shift based assignments, quality = 0.459, support = 2.6, residual support = 9.99: O HN GLY 92 - HA2 GLY 92 2.84 +/- 0.18 81.604% * 99.5976% (0.46 10.0 2.60 10.00) = 99.983% kept HN GLU- 107 - HA2 GLY 92 11.67 +/- 3.27 3.763% * 0.1138% (0.52 1.0 0.02 0.02) = 0.005% HN LEU 74 - HA2 GLY 92 9.79 +/- 2.93 4.356% * 0.0834% (0.38 1.0 0.02 0.02) = 0.004% HN GLU- 18 - HA2 GLY 92 11.10 +/- 4.46 6.919% * 0.0472% (0.22 1.0 0.02 0.02) = 0.004% HN LYS+ 113 - HA2 GLY 92 14.94 +/- 4.93 1.964% * 0.1138% (0.52 1.0 0.02 0.02) = 0.003% HN GLU- 10 - HA2 GLY 92 20.94 +/- 7.21 1.138% * 0.0286% (0.13 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HA2 GLY 92 23.03 +/- 4.22 0.256% * 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 = 3.63, residual support = 15.0: O HN LYS+ 72 - HA1 GLY 71 2.77 +/- 0.37 98.114% * 99.9063% (0.32 10.0 3.63 14.96) = 99.998% kept HN LEU 43 - HA1 GLY 71 11.54 +/- 1.49 1.886% * 0.0937% (0.30 1.0 0.02 0.02) = 0.002% 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): 12 chemical-shift based assignments, quality = 0.188, support = 4.24, residual support = 46.7: O HN LEU 67 - HB3 LEU 67 3.61 +/- 0.37 65.923% * 91.0455% (0.19 10.0 4.26 47.59) = 98.031% kept HN SER 49 - HB3 LEU 67 7.92 +/- 2.40 15.075% * 7.8809% (0.10 1.0 3.28 0.02) = 1.940% kept HN GLY 58 - HB3 LEU 67 11.65 +/- 2.40 9.415% * 0.0711% (0.15 1.0 0.02 0.02) = 0.011% HN THR 106 - HB3 LEU 67 16.19 +/- 2.79 1.142% * 0.1715% (0.36 1.0 0.02 0.02) = 0.003% HN ASP- 115 - HB3 LEU 67 17.13 +/- 3.68 1.065% * 0.1731% (0.36 1.0 0.02 0.02) = 0.003% HN GLN 16 - HB3 LEU 67 14.96 +/- 2.24 1.172% * 0.1501% (0.31 1.0 0.02 0.02) = 0.003% HN HIS+ 7 - HB3 LEU 67 19.68 +/- 3.76 0.919% * 0.1322% (0.28 1.0 0.02 0.02) = 0.002% HN ASN 89 - HB3 LEU 67 14.29 +/- 2.62 1.736% * 0.0649% (0.14 1.0 0.02 0.02) = 0.002% HN MET 118 - HB3 LEU 67 17.95 +/- 4.05 1.275% * 0.0842% (0.18 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HB3 LEU 67 19.34 +/- 3.72 0.701% * 0.1119% (0.23 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 LEU 67 21.10 +/- 4.12 0.589% * 0.0910% (0.19 1.0 0.02 0.02) = 0.001% HN HIS+ 8 - HB3 LEU 67 19.30 +/- 3.44 0.988% * 0.0234% (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 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 = 6.91, residual support = 61.7: HA ASN 89 - HD2 PRO 104 2.49 +/- 0.87 97.597% * 99.2080% (0.20 6.91 61.70) = 99.990% kept HD2 PRO 112 - HD2 PRO 104 13.18 +/- 1.29 1.330% * 0.3825% (0.27 0.02 0.02) = 0.005% HA ILE 48 - HD2 PRO 104 13.86 +/- 2.17 1.072% * 0.4095% (0.29 0.02 0.02) = 0.005% Distance limit 3.06 A violated in 0 structures by 0.16 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): 5 chemical-shift based assignments, quality = 0.144, support = 0.755, residual support = 0.548: HA1 GLY 58 - HD2 PRO 104 14.07 +/- 4.07 16.996% * 57.8523% (0.15 1.13 1.01) = 49.785% kept HB VAL 80 - HD2 PRO 104 12.06 +/- 2.87 21.447% * 24.0627% (0.20 0.35 0.02) = 26.129% kept HB2 PRO 86 - HD2 PRO 104 8.65 +/- 1.41 38.175% * 8.3814% (0.05 0.47 0.24) = 16.200% kept HG2 GLU- 56 - HD2 PRO 104 17.14 +/- 5.84 16.561% * 9.1930% (0.08 0.32 0.02) = 7.709% kept HG3 GLU- 10 - HD2 PRO 104 19.00 +/- 4.69 6.820% * 0.5106% (0.08 0.02 0.02) = 0.176% kept Distance limit 5.50 A violated in 14 structures by 1.95 A, kept. Not enough quality. Peak unassigned. Peak 3768 (1.36, 3.46, 50.99 ppm): 11 chemical-shift based assignments, quality = 0.37, support = 2.83, residual support = 9.19: HB3 LYS+ 20 - HD3 PRO 31 5.00 +/- 1.64 19.892% * 34.1571% (0.40 3.47 11.21) = 35.888% kept HG13 ILE 19 - HD3 PRO 31 4.79 +/- 1.93 26.897% * 20.3938% (0.45 1.85 4.78) = 28.973% kept HB2 LYS+ 20 - HD3 PRO 31 5.08 +/- 1.56 15.993% * 21.5903% (0.24 3.61 11.21) = 18.238% kept HG3 LYS+ 20 - HD3 PRO 31 5.75 +/- 1.89 15.156% * 19.3810% (0.32 2.44 11.21) = 15.514% kept HG LEU 74 - HD3 PRO 31 8.78 +/- 2.69 6.793% * 3.5318% (0.27 0.54 0.02) = 1.267% kept QB ALA 91 - HD3 PRO 31 10.37 +/- 1.97 2.444% * 0.2452% (0.50 0.02 0.02) = 0.032% HG3 ARG+ 22 - HD3 PRO 31 10.33 +/- 1.91 2.606% * 0.2269% (0.46 0.02 0.02) = 0.031% HB2 LEU 17 - HD3 PRO 31 9.56 +/- 2.32 5.626% * 0.0922% (0.19 0.02 0.02) = 0.027% QG2 THR 39 - HD3 PRO 31 10.32 +/- 2.28 2.985% * 0.1391% (0.28 0.02 0.02) = 0.022% QB ALA 11 - HD3 PRO 31 14.05 +/- 3.35 1.314% * 0.0547% (0.11 0.02 0.02) = 0.004% HG2 LYS+ 78 - HD3 PRO 31 19.66 +/- 3.73 0.295% * 0.1878% (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): 22 chemical-shift based assignments, quality = 0.283, support = 2.1, residual support = 8.91: HB3 LYS+ 20 - HD2 PRO 31 5.56 +/- 1.56 9.158% * 24.1202% (0.31 2.18 11.21) = 26.177% kept HG13 ILE 19 - HD2 PRO 31 5.72 +/- 1.84 10.767% * 20.2275% (0.35 1.63 4.78) = 25.808% kept HB2 LYS+ 20 - HD2 PRO 31 5.71 +/- 1.49 6.509% * 23.5410% (0.19 3.50 11.21) = 18.158% kept HG3 LYS+ 20 - HD2 PRO 31 6.38 +/- 2.23 8.876% * 16.3502% (0.25 1.83 11.21) = 17.198% kept HG LEU 74 - HD2 PRO 104 6.04 +/- 1.89 7.621% * 12.3792% (0.25 1.43 6.95) = 11.179% kept QB ALA 91 - HD2 PRO 104 5.49 +/- 1.37 10.195% * 0.3243% (0.46 0.02 0.02) = 0.392% kept HG3 LYS+ 20 - HD2 PRO 104 7.92 +/- 3.37 9.501% * 0.2102% (0.30 0.02 0.02) = 0.237% kept HB3 LYS+ 20 - HD2 PRO 104 7.73 +/- 3.13 7.227% * 0.2602% (0.37 0.02 0.02) = 0.223% kept HB2 LYS+ 20 - HD2 PRO 104 7.53 +/- 2.94 7.516% * 0.1582% (0.22 0.02 0.02) = 0.141% kept HG13 ILE 19 - HD2 PRO 104 8.13 +/- 3.17 3.809% * 0.2914% (0.41 0.02 0.02) = 0.132% kept HG LEU 74 - HD2 PRO 31 9.23 +/- 3.13 6.636% * 0.1474% (0.21 0.02 0.02) = 0.116% kept HB2 LEU 17 - HD2 PRO 104 10.30 +/- 4.59 3.534% * 0.1220% (0.17 0.02 0.23) = 0.051% HG3 ARG+ 22 - HD2 PRO 31 10.20 +/- 1.93 1.294% * 0.2551% (0.36 0.02 0.02) = 0.039% HG3 ARG+ 22 - HD2 PRO 104 12.90 +/- 3.68 0.779% * 0.3000% (0.43 0.02 0.02) = 0.028% QB ALA 91 - HD2 PRO 31 11.13 +/- 1.98 0.775% * 0.2757% (0.39 0.02 0.02) = 0.025% HB2 LEU 17 - HD2 PRO 31 10.45 +/- 2.41 1.900% * 0.1037% (0.15 0.02 0.02) = 0.023% HG2 LYS+ 78 - HD2 PRO 104 15.21 +/- 2.97 0.782% * 0.2484% (0.35 0.02 0.02) = 0.023% QG2 THR 39 - HD2 PRO 31 10.31 +/- 2.64 1.207% * 0.1564% (0.22 0.02 0.02) = 0.022% QG2 THR 39 - HD2 PRO 104 13.64 +/- 3.33 0.673% * 0.1840% (0.26 0.02 0.02) = 0.015% QB ALA 11 - HD2 PRO 31 14.40 +/- 3.31 0.682% * 0.0615% (0.09 0.02 0.02) = 0.005% HG2 LYS+ 78 - HD2 PRO 31 20.16 +/- 4.04 0.178% * 0.2112% (0.30 0.02 0.02) = 0.004% QB ALA 11 - HD2 PRO 104 16.04 +/- 3.56 0.383% * 0.0724% (0.10 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 = 0.107, support = 0.878, residual support = 1.26: HA LEU 43 - HD3 PRO 31 7.63 +/- 1.97 23.350% * 28.4815% (0.04 1.53 3.10) = 37.687% kept HA ASN 89 - HD3 PRO 31 9.56 +/- 2.39 14.241% * 44.4497% (0.17 0.59 0.25) = 35.872% kept HA ILE 48 - HD3 PRO 31 8.52 +/- 1.90 19.052% * 11.5920% (0.18 0.14 0.02) = 12.515% kept HA LYS+ 44 - HD3 PRO 31 8.86 +/- 1.91 16.901% * 12.8506% (0.05 0.59 0.02) = 12.308% kept HD3 PRO 104 - HD3 PRO 31 8.72 +/- 2.23 19.820% * 0.8444% (0.09 0.02 0.02) = 0.948% kept HB3 SER 27 - HD3 PRO 31 11.56 +/- 1.52 6.637% * 1.7817% (0.20 0.02 0.02) = 0.670% kept Distance limit 5.45 A violated in 3 structures by 0.50 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 = 0.153, support = 0.02, residual support = 0.02: HH2 TRP 51 - QD1 ILE 101 10.72 +/- 3.00 60.346% * 40.7736% (0.13 0.02 0.02) = 51.164% kept HN TRP 51 - QD1 ILE 101 12.59 +/- 2.70 39.654% * 59.2264% (0.18 0.02 0.02) = 48.836% kept Distance limit 5.50 A violated in 17 structures by 4.39 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: HN VAL 65 - QD1 ILE 101 13.30 +/- 3.92 29.508% * 37.7594% (0.10 0.02 0.02) = 34.859% kept HN ASP- 82 - QD1 ILE 101 9.95 +/- 1.63 43.650% * 24.4811% (0.06 0.02 0.02) = 33.432% kept HD22 ASN 119 - QD1 ILE 101 14.11 +/- 4.40 26.841% * 37.7594% (0.10 0.02 0.02) = 31.709% kept Distance limit 5.50 A violated in 16 structures by 3.08 A, eliminated. Peak unassigned. Peak 3777 (8.74, 0.55, 10.88 ppm): 5 chemical-shift based assignments, quality = 0.182, support = 5.52, residual support = 37.3: HN ILE 101 - QD1 ILE 101 2.82 +/- 1.06 85.148% * 99.3324% (0.18 5.53 37.32) = 99.953% kept HN GLU- 56 - QD1 ILE 101 12.97 +/- 4.91 9.364% * 0.3571% (0.18 0.02 0.02) = 0.040% HN VAL 62 - QD1 ILE 101 13.24 +/- 2.94 2.433% * 0.1615% (0.08 0.02 0.02) = 0.005% HN PHE 34 - QD1 ILE 101 13.08 +/- 2.22 1.733% * 0.1002% (0.05 0.02 0.02) = 0.002% HN VAL 40 - QD1 ILE 101 14.26 +/- 2.84 1.322% * 0.0488% (0.02 0.02 0.02) = 0.001% 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 = 4.61, residual support = 25.0: HN GLN 102 - QD1 ILE 101 3.29 +/- 1.06 98.295% * 99.8918% (0.18 4.61 25.05) = 99.998% kept HN ASP- 36 - QD1 ILE 101 16.76 +/- 2.48 1.705% * 0.1082% (0.05 0.02 0.02) = 0.002% 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 = 0.0625, support = 0.02, residual support = 0.02: HN LYS+ 66 - QD1 ILE 101 11.51 +/- 3.86 59.469% * 57.4443% (0.07 0.02 0.02) = 66.450% kept HN GLU- 54 - QD1 ILE 101 14.23 +/- 4.31 40.531% * 42.5557% (0.05 0.02 0.02) = 33.550% kept Distance limit 5.50 A violated in 15 structures by 4.62 A, eliminated. Peak unassigned. Peak 3780 (8.82, 4.39, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 2.1, residual support = 6.19: O HN ASN 57 - HA ASN 57 2.72 +/- 0.17 84.031% * 98.8552% (0.65 10.0 2.10 6.20) = 99.914% kept HN LYS+ 32 - HA ASN 89 11.32 +/- 3.63 7.178% * 0.8806% (0.14 1.0 0.81 1.91) = 0.076% HN LYS+ 60 - HA ASN 57 7.95 +/- 1.24 4.848% * 0.1137% (0.74 1.0 0.02 0.02) = 0.007% HN LYS+ 32 - HA ASN 57 15.21 +/- 4.54 2.270% * 0.1078% (0.70 1.0 0.02 0.02) = 0.003% HN ASN 57 - HA ASN 89 16.58 +/- 5.03 1.232% * 0.0199% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA ASN 89 17.38 +/- 2.84 0.441% * 0.0229% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 3781 (8.23, 4.39, 54.16 ppm): 26 chemical-shift based assignments, quality = 0.629, support = 2.26, residual support = 23.4: O HN GLY 58 - HA ASN 57 3.31 +/- 0.41 41.019% * 87.7189% (0.65 10.0 2.16 23.65) = 96.468% kept HN VAL 105 - HA ASN 89 4.87 +/- 0.93 17.416% * 5.0235% (0.11 1.0 6.47 18.83) = 2.346% kept HN VAL 94 - HA ASN 89 7.39 +/- 1.75 9.742% * 2.5007% (0.12 1.0 3.07 14.26) = 0.653% kept HN SER 49 - HA ASN 57 10.46 +/- 2.95 4.683% * 3.2557% (0.72 1.0 0.67 0.02) = 0.409% kept HN THR 106 - HA ASN 89 7.45 +/- 1.13 5.265% * 0.7416% (0.03 1.0 3.28 5.73) = 0.105% kept HN VAL 105 - HA ASN 57 17.86 +/- 5.57 3.231% * 0.0773% (0.57 1.0 0.02 0.02) = 0.007% HN LEU 67 - HA ASN 57 13.72 +/- 2.98 1.304% * 0.0773% (0.57 1.0 0.02 0.02) = 0.003% HN GLU- 45 - HA ASN 57 14.23 +/- 3.09 0.907% * 0.0532% (0.39 1.0 0.02 0.02) = 0.001% HN MET 118 - HA ASN 57 22.53 +/- 6.21 0.556% * 0.0810% (0.60 1.0 0.02 0.02) = 0.001% HN THR 106 - HA ASN 57 20.01 +/- 6.04 1.642% * 0.0225% (0.17 1.0 0.02 0.02) = 0.001% HN VAL 94 - HA ASN 57 19.51 +/- 4.07 0.330% * 0.0810% (0.60 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA ASN 57 21.48 +/- 6.44 1.376% * 0.0177% (0.13 1.0 0.02 0.02) = 0.001% HN ALA 11 - HA ASN 57 21.04 +/- 5.87 0.395% * 0.0613% (0.45 1.0 0.02 0.02) = 0.001% HN MET 118 - HA ASN 89 12.38 +/- 2.04 1.232% * 0.0163% (0.12 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA ASN 57 23.61 +/- 5.69 0.243% * 0.0773% (0.57 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA ASN 57 21.25 +/- 5.30 0.279% * 0.0654% (0.48 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA ASN 89 15.98 +/- 4.21 0.933% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA ASN 89 13.72 +/- 2.12 0.853% * 0.0155% (0.11 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA ASN 89 13.38 +/- 2.03 0.847% * 0.0155% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HA ASN 57 21.58 +/- 5.92 0.733% * 0.0177% (0.13 1.0 0.02 0.02) = 0.000% HN SER 49 - HA ASN 89 15.83 +/- 2.42 0.553% * 0.0196% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA ASN 89 15.76 +/- 3.01 0.905% * 0.0107% (0.08 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HA ASN 89 10.81 +/- 2.06 2.684% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA ASN 89 10.98 +/- 2.17 2.030% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA ASN 89 17.68 +/- 4.53 0.435% * 0.0131% (0.10 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA ASN 89 18.53 +/- 4.53 0.406% * 0.0123% (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 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 = 0.682, support = 0.684, residual support = 0.23: HD2 PRO 59 - QD1 ILE 100 10.20 +/- 4.18 18.579% * 34.8138% (0.72 0.71 0.34) = 44.658% kept HA ASN 89 - QD1 ILE 100 9.64 +/- 2.55 15.533% * 32.7773% (0.76 0.64 0.13) = 35.152% kept HB2 SER 88 - QD1 ILE 100 11.38 +/- 3.00 9.147% * 25.3299% (0.43 0.86 0.20) = 15.998% kept HA2 GLY 71 - QD1 ILE 100 11.82 +/- 2.36 7.762% * 3.8540% (0.61 0.09 0.02) = 2.065% kept HA ARG+ 53 - QD1 ILE 100 14.09 +/- 4.24 9.384% * 0.9284% (0.69 0.02 0.02) = 0.601% kept HA LYS+ 44 - QD1 ILE 100 10.28 +/- 3.86 13.848% * 0.5621% (0.42 0.02 0.02) = 0.537% kept HB THR 106 - QD1 ILE 100 12.53 +/- 3.15 8.273% * 0.8289% (0.61 0.02 0.02) = 0.473% kept HA THR 46 - QD1 ILE 100 11.40 +/- 3.07 6.985% * 0.5861% (0.43 0.02 0.02) = 0.283% kept HA VAL 105 - QD1 ILE 100 10.62 +/- 2.48 10.489% * 0.3195% (0.24 0.02 0.02) = 0.231% kept Distance limit 5.50 A violated in 5 structures by 1.03 A, kept. Peak 3784 (4.79, 0.80, 12.73 ppm): 7 chemical-shift based assignments, quality = 0.344, support = 0.472, residual support = 0.122: HA ASP- 115 - QD1 ILE 100 13.22 +/- 5.88 15.108% * 52.7368% (0.43 0.43 0.13) = 51.719% kept HA ASN 89 - QD1 ILE 100 9.64 +/- 2.55 17.365% * 34.4344% (0.19 0.64 0.13) = 38.815% kept HA ASN 15 - QD1 ILE 100 11.30 +/- 4.67 17.211% * 2.9986% (0.53 0.02 0.02) = 3.350% kept HA PRO 116 - QD1 ILE 100 12.45 +/- 5.05 12.942% * 3.1699% (0.56 0.02 0.02) = 2.663% kept HA LYS+ 113 - QD1 ILE 100 14.25 +/- 4.03 5.374% * 4.0297% (0.71 0.02 0.02) = 1.406% kept HA MET 97 - QD1 ILE 100 8.01 +/- 1.88 24.213% * 0.6735% (0.12 0.02 0.02) = 1.059% kept HA GLU- 107 - QD1 ILE 100 14.11 +/- 2.54 7.786% * 1.9571% (0.34 0.02 0.02) = 0.989% kept Distance limit 5.50 A violated in 5 structures by 0.99 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3785 (8.34, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.173, support = 1.22, residual support = 7.73: HN VAL 99 - QD1 ILE 100 5.23 +/- 1.29 34.172% * 47.0933% (0.12 1.61 10.63) = 72.654% kept HN ASN 76 - QD1 ILE 100 8.27 +/- 2.54 18.501% * 16.4422% (0.31 0.21 0.02) = 13.734% kept HN ALA 103 - QD1 ILE 100 7.70 +/- 1.50 14.708% * 9.5699% (0.19 0.20 0.02) = 6.355% kept HN GLY 71 - QD1 ILE 100 10.73 +/- 2.56 9.680% * 5.1767% (0.17 0.12 0.02) = 2.262% kept HN GLU- 50 - QD1 ILE 100 9.91 +/- 3.27 13.836% * 3.5819% (0.72 0.02 0.02) = 2.238% kept HN GLY 114 - QD1 ILE 100 13.44 +/- 3.99 3.624% * 13.1302% (0.40 0.13 0.02) = 2.148% kept HN GLU- 109 - QD1 ILE 100 14.81 +/- 2.78 2.579% * 3.1628% (0.64 0.02 0.02) = 0.368% kept HN LYS+ 108 - QD1 ILE 100 14.63 +/- 2.94 2.900% * 1.8431% (0.37 0.02 0.02) = 0.241% kept Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3786 (8.74, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 3.64, residual support = 12.5: HN ILE 101 - QD1 ILE 100 3.94 +/- 0.85 77.524% * 98.6201% (0.64 3.65 12.50) = 99.866% kept HN GLU- 56 - QD1 ILE 100 11.48 +/- 3.74 7.352% * 0.5185% (0.61 0.02 0.02) = 0.050% HN VAL 62 - QD1 ILE 100 11.70 +/- 3.28 7.295% * 0.4948% (0.59 0.02 0.02) = 0.047% HN PHE 34 - QD1 ILE 100 12.65 +/- 3.28 7.828% * 0.3666% (0.43 0.02 0.02) = 0.037% 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 = 0.713, support = 0.02, residual support = 0.331: HN ILE 68 - QD1 ILE 100 8.42 +/- 3.25 83.574% * 58.4191% (0.74 0.02 0.37) = 87.728% kept HN ASP- 36 - QD1 ILE 100 16.65 +/- 3.25 16.426% * 41.5809% (0.53 0.02 0.02) = 12.272% kept Distance limit 5.50 A violated in 12 structures by 3.04 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3789 (9.28, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.488, support = 0.02, residual support = 0.02: HN LEU 23 - QD1 ILE 100 7.75 +/- 2.14 42.934% * 68.0871% (0.61 0.02 0.02) = 61.615% kept HN ILE 29 - QD1 ILE 100 6.74 +/- 2.50 57.066% * 31.9129% (0.29 0.02 0.02) = 38.385% kept Distance limit 5.50 A violated in 8 structures by 1.13 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3790 (8.24, 0.40, 14.05 ppm): 14 chemical-shift based assignments, quality = 0.771, support = 5.3, residual support = 48.4: HN SER 49 - QD1 ILE 48 4.10 +/- 1.11 33.433% * 71.4537% (0.77 6.24 56.98) = 81.342% kept HN LEU 67 - QD1 ILE 48 5.32 +/- 1.44 22.302% * 17.4415% (0.83 1.41 15.26) = 13.245% kept HN GLY 58 - QD1 ILE 48 6.66 +/- 1.70 15.969% * 8.2507% (0.82 0.67 0.02) = 4.486% kept HN GLU- 45 - QD1 ILE 48 5.43 +/- 1.05 17.233% * 1.5066% (0.16 0.61 0.02) = 0.884% kept HN GLU- 12 - QD1 ILE 48 16.83 +/- 3.05 0.781% * 0.2395% (0.80 0.02 0.02) = 0.006% HN MET 118 - QD1 ILE 48 16.01 +/- 2.66 0.731% * 0.2482% (0.83 0.02 0.02) = 0.006% HN ASP- 115 - QD1 ILE 48 15.53 +/- 3.49 1.242% * 0.1208% (0.40 0.02 0.02) = 0.005% HN VAL 105 - QD1 ILE 48 13.44 +/- 2.33 1.575% * 0.0932% (0.31 0.02 0.02) = 0.005% HN GLN 16 - QD1 ILE 48 13.71 +/- 3.33 2.393% * 0.0553% (0.18 0.02 0.02) = 0.005% HN THR 106 - QD1 ILE 48 15.22 +/- 2.22 0.898% * 0.1405% (0.47 0.02 0.02) = 0.004% HN VAL 94 - QD1 ILE 48 13.72 +/- 2.23 1.174% * 0.1020% (0.34 0.02 0.02) = 0.004% HN LYS+ 81 - QD1 ILE 48 18.50 +/- 3.69 0.479% * 0.2477% (0.83 0.02 0.02) = 0.004% HN ALA 11 - QD1 ILE 48 16.23 +/- 3.45 0.889% * 0.0619% (0.21 0.02 0.02) = 0.002% HN HIS+ 7 - QD1 ILE 48 16.34 +/- 3.54 0.901% * 0.0383% (0.13 0.02 0.02) = 0.001% 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 = 0.455, support = 1.07, residual support = 3.48: T HB3 HIS+ 98 - QD1 ILE 68 5.69 +/- 2.80 33.179% * 93.3834% (0.46 10.00 1.09 3.57) = 97.572% kept T HA1 GLY 58 - QD1 ILE 68 9.62 +/- 2.62 12.861% * 3.3117% (0.19 10.00 0.09 0.02) = 1.341% kept HB3 PHE 34 - QD1 ILE 68 7.78 +/- 1.70 15.406% * 1.3448% (0.72 1.00 0.10 0.02) = 0.652% kept HD3 PRO 35 - QD1 ILE 68 10.00 +/- 1.47 6.876% * 1.2623% (0.80 1.00 0.08 0.02) = 0.273% kept HE3 LYS+ 72 - QD1 ILE 68 8.27 +/- 2.19 15.323% * 0.1667% (0.12 1.00 0.08 0.02) = 0.080% HD3 ARG+ 84 - QD1 ILE 68 14.76 +/- 3.18 7.649% * 0.1709% (0.46 1.00 0.02 0.02) = 0.041% HD2 ARG+ 53 - QD1 ILE 68 13.31 +/- 2.66 3.850% * 0.2600% (0.69 1.00 0.02 0.02) = 0.032% HE3 LYS+ 108 - QD1 ILE 68 15.54 +/- 2.58 2.708% * 0.0501% (0.13 1.00 0.02 0.02) = 0.004% HE3 LYS+ 117 - QD1 ILE 68 15.40 +/- 3.72 2.149% * 0.0501% (0.13 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 2 structures by 0.37 A, kept. Peak 3792 (3.18, 0.69, 14.32 ppm): 12 chemical-shift based assignments, quality = 0.387, support = 2.27, residual support = 25.3: HB3 PHE 34 - QD1 ILE 19 5.73 +/- 1.71 22.801% * 63.7664% (0.49 1.00 2.06 31.62) = 74.039% kept HA ASN 89 - QD1 ILE 19 7.52 +/- 3.22 18.707% * 19.6631% (0.08 1.00 3.72 9.85) = 18.732% kept HD3 PRO 35 - QD1 ILE 19 7.70 +/- 1.70 9.596% * 9.2242% (0.15 1.00 0.96 0.02) = 4.507% kept HA1 GLY 58 - QD1 ILE 19 11.58 +/- 3.09 7.360% * 3.3953% (0.12 1.00 0.44 0.43) = 1.273% kept T HA1 GLY 58 - QD1 ILE 68 9.62 +/- 2.62 9.072% * 1.4393% (0.02 10.00 0.09 0.02) = 0.665% kept HA ASN 89 - QD1 ILE 68 8.39 +/- 2.34 11.588% * 0.6508% (0.02 1.00 0.60 0.50) = 0.384% kept HB3 PHE 34 - QD1 ILE 68 7.78 +/- 1.70 8.636% * 0.6271% (0.10 1.00 0.10 0.02) = 0.276% kept HD3 ARG+ 84 - QD1 ILE 19 14.91 +/- 2.93 1.532% * 0.7676% (0.61 1.00 0.02 0.02) = 0.060% HD3 PRO 35 - QD1 ILE 68 10.00 +/- 1.47 3.900% * 0.1658% (0.03 1.00 0.08 0.02) = 0.033% HD3 ARG+ 84 - QD1 ILE 68 14.76 +/- 3.18 2.309% * 0.1566% (0.12 1.00 0.02 0.02) = 0.018% HD2 ARG+ 53 - QD1 ILE 19 15.06 +/- 2.79 1.413% * 0.1195% (0.09 1.00 0.02 0.02) = 0.009% HD2 ARG+ 53 - QD1 ILE 68 13.31 +/- 2.66 3.085% * 0.0244% (0.02 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 3793 (2.62, 0.69, 14.32 ppm): 12 chemical-shift based assignments, quality = 0.574, support = 2.28, residual support = 19.4: T HE2 LYS+ 20 - QD1 ILE 19 6.22 +/- 1.62 14.374% * 90.9487% (0.61 10.00 2.34 19.30) = 89.635% kept HB2 PHE 34 - QD1 ILE 19 5.70 +/- 1.33 19.907% * 4.5488% (0.27 1.00 2.23 31.62) = 6.209% kept HE2 LYS+ 20 - QD1 ILE 68 4.89 +/- 1.78 27.427% * 1.3120% (0.12 1.00 1.41 6.80) = 2.467% kept HA1 GLY 58 - QD1 ILE 19 11.58 +/- 3.09 7.316% * 1.9916% (0.61 1.00 0.44 0.43) = 0.999% kept T HA1 GLY 58 - QD1 ILE 68 9.62 +/- 2.62 9.832% * 0.8443% (0.12 10.00 0.09 0.02) = 0.569% kept HB2 PHE 34 - QD1 ILE 68 7.76 +/- 1.58 8.792% * 0.1523% (0.06 1.00 0.37 0.02) = 0.092% HB3 ASP- 36 - QD1 ILE 19 10.42 +/- 2.35 5.198% * 0.0458% (0.31 1.00 0.02 0.02) = 0.016% HB2 ASP- 25 - QD1 ILE 19 14.25 +/- 2.06 1.055% * 0.0912% (0.61 1.00 0.02 0.02) = 0.007% HB3 ASP- 82 - QD1 ILE 19 14.92 +/- 2.61 1.087% * 0.0311% (0.21 1.00 0.02 0.02) = 0.002% HB2 ASP- 25 - QD1 ILE 68 13.08 +/- 1.59 1.427% * 0.0186% (0.12 1.00 0.02 0.02) = 0.002% HB3 ASP- 36 - QD1 ILE 68 12.12 +/- 2.33 2.116% * 0.0094% (0.06 1.00 0.02 0.02) = 0.001% HB3 ASP- 82 - QD1 ILE 68 14.20 +/- 2.66 1.467% * 0.0063% (0.04 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3794 (2.26, 0.69, 14.32 ppm): 8 chemical-shift based assignments, quality = 0.189, support = 0.287, residual support = 0.226: HA1 GLY 58 - QD1 ILE 19 11.58 +/- 3.09 14.904% * 50.1886% (0.27 1.00 0.44 0.43) = 50.357% kept T HA1 GLY 58 - QD1 ILE 68 9.62 +/- 2.62 23.106% * 21.2753% (0.06 10.00 0.09 0.02) = 33.094% kept HG2 GLU- 56 - QD1 ILE 19 14.53 +/- 3.71 8.313% * 22.2060% (0.19 1.00 0.28 0.02) = 12.427% kept HB VAL 80 - QD1 ILE 19 14.43 +/- 2.76 8.350% * 3.5504% (0.42 1.00 0.02 0.02) = 1.996% kept HG3 GLU- 10 - QD1 ILE 19 13.55 +/- 3.16 10.659% * 1.4371% (0.17 1.00 0.02 0.02) = 1.031% kept HB VAL 80 - QD1 ILE 68 14.02 +/- 3.52 13.248% * 0.7242% (0.09 1.00 0.02 0.02) = 0.646% kept HG2 GLU- 56 - QD1 ILE 68 12.81 +/- 3.65 12.396% * 0.3254% (0.04 1.00 0.02 0.02) = 0.272% kept HG3 GLU- 10 - QD1 ILE 68 13.67 +/- 2.62 9.024% * 0.2931% (0.03 1.00 0.02 0.02) = 0.178% kept Distance limit 5.50 A violated in 14 structures by 2.30 A, kept. Not enough quality. Peak unassigned. Peak 3795 (2.77, 0.73, 14.31 ppm): 8 chemical-shift based assignments, quality = 0.198, support = 1.86, residual support = 6.21: T HE3 LYS+ 20 - QD1 ILE 68 4.71 +/- 1.75 45.780% * 74.5241% (0.15 10.00 2.02 6.80) = 91.119% kept T HA1 GLY 58 - QD1 ILE 68 9.62 +/- 2.62 12.266% * 17.7500% (0.79 10.00 0.09 0.02) = 5.815% kept HB3 ASN 89 - QD1 ILE 68 8.50 +/- 2.75 16.769% * 6.4799% (0.46 1.00 0.58 0.50) = 2.902% kept HB3 ASN 15 - QD1 ILE 68 9.87 +/- 2.53 7.059% * 0.4107% (0.84 1.00 0.02 0.02) = 0.077% HB3 ASN 57 - QD1 ILE 68 12.38 +/- 3.29 5.443% * 0.3090% (0.63 1.00 0.02 0.02) = 0.045% HB2 ASN 119 - QD1 ILE 68 13.40 +/- 3.57 2.849% * 0.3090% (0.63 1.00 0.02 0.02) = 0.024% HA2 GLY 58 - QD1 ILE 68 10.23 +/- 2.68 8.702% * 0.0576% (0.12 1.00 0.02 0.02) = 0.013% HB2 HIS+ 5 - QD1 ILE 68 16.54 +/- 3.28 1.131% * 0.1597% (0.33 1.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3796 (1.38, 0.73, 14.31 ppm): 12 chemical-shift based assignments, quality = 0.637, support = 2.84, residual support = 7.1: HB2 LYS+ 20 - QD1 ILE 68 4.48 +/- 1.61 14.664% * 31.7985% (0.88 2.81 6.80) = 35.004% kept HD3 LYS+ 20 - QD1 ILE 68 5.34 +/- 1.70 11.418% * 23.7209% (0.57 3.24 6.80) = 20.332% kept HB3 LYS+ 20 - QD1 ILE 68 4.59 +/- 1.64 14.435% * 16.3337% (0.76 1.66 6.80) = 17.700% kept HG13 ILE 19 - QD1 ILE 68 3.76 +/- 1.15 19.892% * 10.8168% (0.22 3.83 9.28) = 16.152% kept HG LEU 74 - QD1 ILE 68 6.56 +/- 1.90 8.873% * 15.1094% (0.42 2.77 6.22) = 10.065% kept HG3 ARG+ 22 - QD1 ILE 68 8.63 +/- 2.36 4.698% * 1.5775% (0.24 0.50 1.57) = 0.556% kept QG2 THR 39 - QD1 ILE 68 7.08 +/- 2.03 7.499% * 0.2242% (0.87 0.02 0.02) = 0.126% kept QB ALA 42 - QD1 ILE 68 6.44 +/- 1.41 7.438% * 0.0448% (0.17 0.02 0.02) = 0.025% QG2 THR 38 - QD1 ILE 68 6.24 +/- 1.71 8.673% * 0.0349% (0.14 0.02 0.02) = 0.023% QB ALA 91 - QD1 ILE 68 9.16 +/- 2.20 1.340% * 0.1014% (0.39 0.02 0.02) = 0.010% HG2 LYS+ 78 - QD1 ILE 68 15.39 +/- 2.57 0.257% * 0.2029% (0.79 0.02 0.02) = 0.004% QB ALA 37 - QD1 ILE 68 10.15 +/- 1.41 0.811% * 0.0349% (0.14 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 3797 (1.63, 0.73, 14.31 ppm): 13 chemical-shift based assignments, quality = 0.761, support = 3.55, residual support = 25.2: HB2 LEU 67 - QD1 ILE 68 5.32 +/- 1.14 20.141% * 62.8224% (0.85 1.00 4.44 36.42) = 68.853% kept HB3 MET 97 - QD1 ILE 68 6.01 +/- 2.27 19.506% * 13.6999% (0.33 1.00 2.49 0.43) = 14.542% kept HB ILE 100 - QD1 ILE 68 7.25 +/- 3.18 17.115% * 13.2432% (0.85 1.00 0.94 0.37) = 12.334% kept HB3 ARG+ 22 - QD1 ILE 68 8.01 +/- 1.87 8.267% * 4.2276% (0.39 1.00 0.64 1.57) = 1.902% kept HG12 ILE 101 - QD1 ILE 68 7.82 +/- 2.63 14.721% * 1.6996% (0.85 1.00 0.12 0.02) = 1.362% kept HG LEU 23 - QD1 ILE 68 9.02 +/- 2.17 5.385% * 2.9555% (0.87 1.00 0.20 0.02) = 0.866% kept HD3 LYS+ 32 - QD1 ILE 68 8.07 +/- 1.78 6.064% * 0.2244% (0.14 1.00 0.10 0.02) = 0.074% T HB2 HIS+ 8 - QD1 ILE 68 14.64 +/- 2.37 0.959% * 0.5806% (0.17 10.00 0.02 0.02) = 0.030% HB3 LEU 17 - QD1 ILE 68 9.42 +/- 1.90 3.471% * 0.0653% (0.20 1.00 0.02 0.02) = 0.012% HG3 LYS+ 78 - QD1 ILE 68 15.13 +/- 2.50 0.744% * 0.2131% (0.64 1.00 0.02 0.02) = 0.009% HG3 ARG+ 84 - QD1 ILE 68 13.79 +/- 2.90 1.779% * 0.0581% (0.17 1.00 0.02 0.02) = 0.006% HG3 LYS+ 110 - QD1 ILE 68 14.21 +/- 3.18 0.976% * 0.1001% (0.30 1.00 0.02 0.02) = 0.005% HG2 LYS+ 110 - QD1 ILE 68 14.46 +/- 2.94 0.871% * 0.1101% (0.33 1.00 0.02 0.02) = 0.005% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 3798 (2.20, 0.83, 15.60 ppm): 34 chemical-shift based assignments, quality = 0.342, support = 1.54, residual support = 3.28: HB2 GLU- 50 - QD1 ILE 29 4.90 +/- 1.85 16.735% * 27.9132% (0.36 1.58 2.73) = 41.689% kept HA1 GLY 58 - QD1 ILE 29 5.87 +/- 2.90 13.939% * 31.1403% (0.31 2.04 5.51) = 38.736% kept HG2 GLN 16 - QG1 VAL 13 6.55 +/- 1.91 8.675% * 11.4582% (0.51 0.45 0.02) = 8.871% kept HG3 GLN 16 - QG1 VAL 13 6.13 +/- 1.72 10.117% * 6.0328% (0.17 0.71 0.02) = 5.447% kept HG2 GLN 16 - QD1 ILE 29 9.70 +/- 3.46 4.652% * 4.2546% (0.50 0.17 0.10) = 1.766% kept HB3 PRO 52 - QD1 ILE 29 9.50 +/- 1.56 2.533% * 5.0389% (0.13 0.79 0.02) = 1.139% kept HG3 GLN 16 - QD1 ILE 29 9.92 +/- 4.00 5.320% * 1.4162% (0.17 0.17 0.10) = 0.672% kept HG3 GLU- 54 - QD1 ILE 29 9.00 +/- 1.96 3.648% * 0.8462% (0.85 0.02 0.02) = 0.275% kept HB2 LYS+ 113 - QG1 VAL 13 17.50 +/- 6.20 2.319% * 0.9470% (0.96 0.02 0.02) = 0.196% kept HG2 MET 126 - QD1 ILE 29 20.59 +/- 7.96 1.999% * 0.9352% (0.94 0.02 0.02) = 0.167% kept HG3 GLU- 54 - QG1 VAL 13 15.99 +/- 4.78 2.092% * 0.8665% (0.87 0.02 0.02) = 0.162% kept HG3 GLU- 107 - QG1 VAL 13 17.29 +/- 6.00 4.547% * 0.3296% (0.33 0.02 0.02) = 0.134% kept HG2 GLN 102 - QD1 ILE 29 9.88 +/- 2.97 3.344% * 0.3218% (0.32 0.02 0.02) = 0.096% HG3 MET 126 - QD1 ILE 29 20.18 +/- 8.05 1.630% * 0.5342% (0.54 0.02 0.02) = 0.078% HG3 GLU- 109 - QG1 VAL 13 17.32 +/- 4.96 1.726% * 0.4703% (0.47 0.02 0.02) = 0.072% HB2 LYS+ 113 - QD1 ILE 29 16.12 +/- 4.75 0.747% * 0.9248% (0.93 0.02 0.02) = 0.062% HB3 PRO 104 - QG1 VAL 13 12.83 +/- 3.22 1.069% * 0.5470% (0.55 0.02 0.02) = 0.052% HG3 GLU- 18 - QG1 VAL 13 10.53 +/- 2.63 1.805% * 0.2982% (0.30 0.02 0.02) = 0.048% HB3 PRO 104 - QD1 ILE 29 12.35 +/- 2.57 0.854% * 0.5342% (0.54 0.02 0.02) = 0.041% HG3 MET 118 - QG1 VAL 13 17.19 +/- 5.87 2.228% * 0.1912% (0.19 0.02 0.02) = 0.038% HG3 GLU- 18 - QD1 ILE 29 11.00 +/- 1.69 1.148% * 0.2912% (0.29 0.02 0.02) = 0.030% HG3 MET 118 - QD1 ILE 29 15.94 +/- 4.08 1.503% * 0.1867% (0.19 0.02 0.02) = 0.025% HB3 GLU- 75 - QG1 VAL 13 13.75 +/- 3.20 1.437% * 0.1942% (0.20 0.02 0.02) = 0.025% HG2 GLN 102 - QG1 VAL 13 12.74 +/- 3.16 0.841% * 0.3296% (0.33 0.02 0.02) = 0.025% HG2 MET 126 - QG1 VAL 13 20.94 +/- 6.76 0.289% * 0.9576% (0.97 0.02 0.02) = 0.025% HG3 GLU- 109 - QD1 ILE 29 16.79 +/- 3.70 0.489% * 0.4593% (0.46 0.02 0.02) = 0.020% HB2 ASP- 82 - QD1 ILE 29 16.80 +/- 3.76 0.587% * 0.3541% (0.36 0.02 0.02) = 0.019% HA1 GLY 58 - QG1 VAL 13 14.59 +/- 3.31 0.648% * 0.3125% (0.32 0.02 0.02) = 0.018% HB2 GLU- 50 - QG1 VAL 13 15.20 +/- 3.88 0.535% * 0.3626% (0.37 0.02 0.02) = 0.017% HG3 MET 126 - QG1 VAL 13 20.58 +/- 7.16 0.325% * 0.5470% (0.55 0.02 0.02) = 0.016% HB3 GLU- 75 - QD1 ILE 29 13.04 +/- 3.15 0.891% * 0.1897% (0.19 0.02 0.02) = 0.015% HB3 PRO 52 - QG1 VAL 13 18.15 +/- 5.00 0.847% * 0.1308% (0.13 0.02 0.02) = 0.010% HB2 ASP- 82 - QG1 VAL 13 18.10 +/- 3.39 0.287% * 0.3626% (0.37 0.02 0.02) = 0.009% HG3 GLU- 107 - QD1 ILE 29 18.83 +/- 2.09 0.194% * 0.3218% (0.32 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3799 (2.39, 0.83, 15.60 ppm): 8 chemical-shift based assignments, quality = 0.859, support = 3.23, residual support = 22.6: HB3 ASP- 28 - QD1 ILE 29 5.36 +/- 0.98 39.331% * 70.6490% (0.93 3.68 29.09) = 72.407% kept HA1 GLY 58 - QD1 ILE 29 5.87 +/- 2.90 37.815% * 27.8946% (0.67 2.04 5.51) = 27.486% kept HB3 ASP- 28 - QG1 VAL 13 11.38 +/- 3.95 5.154% * 0.3928% (0.96 0.02 0.02) = 0.053% HB2 MET 1 - QG1 VAL 13 14.87 +/- 5.40 10.802% * 0.0618% (0.15 0.02 0.02) = 0.017% HA1 GLY 58 - QG1 VAL 13 14.59 +/- 3.31 1.792% * 0.2799% (0.68 0.02 0.02) = 0.013% HB2 LYS+ 78 - QD1 ILE 29 17.13 +/- 3.14 1.290% * 0.3268% (0.80 0.02 0.02) = 0.011% HB2 LYS+ 78 - QG1 VAL 13 18.06 +/- 3.55 0.976% * 0.3347% (0.81 0.02 0.02) = 0.009% HB2 MET 1 - QD1 ILE 29 16.83 +/- 6.25 2.840% * 0.0604% (0.15 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3800 (2.76, 0.83, 15.60 ppm): 16 chemical-shift based assignments, quality = 0.847, support = 1.59, residual support = 5.49: HA1 GLY 58 - QD1 ILE 29 5.87 +/- 2.90 18.864% * 40.3486% (0.88 2.04 5.51) = 52.643% kept HB3 ASN 15 - QD1 ILE 29 10.51 +/- 5.18 12.031% * 25.1019% (0.94 1.18 0.81) = 20.887% kept HB3 ASN 15 - QG1 VAL 13 6.34 +/- 1.23 10.833% * 22.7239% (0.97 1.04 2.66) = 17.025% kept HB3 PHE 21 - QD1 ILE 29 4.99 +/- 1.39 19.060% * 4.8707% (0.17 1.30 30.52) = 6.421% kept HB3 ASN 57 - QD1 ILE 29 8.11 +/- 2.56 8.439% * 3.4511% (0.46 0.33 0.02) = 2.014% kept HE3 LYS+ 20 - QD1 ILE 29 7.63 +/- 1.94 6.943% * 1.4414% (0.32 0.20 0.28) = 0.692% kept HB2 ASN 119 - QG1 VAL 13 16.75 +/- 6.76 8.983% * 0.2138% (0.47 0.02 0.02) = 0.133% kept HB2 HIS+ 5 - QD1 ILE 29 15.32 +/- 6.59 3.186% * 0.2601% (0.58 0.02 0.02) = 0.057% HB2 HIS+ 5 - QG1 VAL 13 13.17 +/- 3.45 1.470% * 0.2664% (0.59 0.02 0.02) = 0.027% HB3 PHE 21 - QG1 VAL 13 11.51 +/- 3.26 3.984% * 0.0769% (0.17 0.02 0.02) = 0.021% HA1 GLY 58 - QG1 VAL 13 14.59 +/- 3.31 0.701% * 0.4049% (0.90 0.02 0.02) = 0.020% HE3 LYS+ 20 - QG1 VAL 13 11.17 +/- 2.32 1.714% * 0.1498% (0.33 0.02 0.02) = 0.018% HB3 ASN 89 - QD1 ILE 29 11.14 +/- 2.85 1.513% * 0.1324% (0.29 0.02 0.02) = 0.014% HB3 ASN 57 - QG1 VAL 13 16.35 +/- 3.68 0.660% * 0.2138% (0.47 0.02 0.02) = 0.010% HB2 ASN 119 - QD1 ILE 29 16.39 +/- 3.69 0.650% * 0.2088% (0.46 0.02 0.02) = 0.009% HB3 ASN 89 - QG1 VAL 13 12.49 +/- 3.69 0.969% * 0.1356% (0.30 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3801 (7.21, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.842, support = 1.66, residual support = 5.34: HH2 TRP 51 - QD1 ILE 29 3.79 +/- 1.25 53.291% * 51.3397% (0.81 1.78 5.35) = 61.135% kept HN TRP 51 - QD1 ILE 29 4.80 +/- 1.35 36.513% * 47.4731% (0.90 1.48 5.35) = 38.733% kept HH2 TRP 51 - QG1 VAL 13 11.25 +/- 3.97 7.138% * 0.5620% (0.79 0.02 0.02) = 0.090% HN TRP 51 - QG1 VAL 13 14.76 +/- 4.27 3.058% * 0.6252% (0.88 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3802 (6.88, 0.83, 15.64 ppm): 8 chemical-shift based assignments, quality = 0.75, support = 1.44, residual support = 23.8: QD PHE 21 - QD1 ILE 29 4.01 +/- 1.10 36.507% * 51.1745% (0.86 1.54 30.52) = 72.506% kept HD22 ASN 15 - QG1 VAL 13 6.90 +/- 1.89 16.370% * 28.0357% (0.48 1.51 2.66) = 17.812% kept HD22 ASN 15 - QD1 ILE 29 12.30 +/- 5.64 11.722% * 11.5579% (0.49 0.61 0.81) = 5.258% kept HZ PHE 21 - QD1 ILE 29 6.57 +/- 1.76 14.530% * 6.9418% (0.29 0.62 30.52) = 3.915% kept HD21 ASN 119 - QG1 VAL 13 17.36 +/- 7.18 11.937% * 0.7025% (0.91 0.02 0.02) = 0.325% kept QD PHE 21 - QG1 VAL 13 10.32 +/- 2.78 5.264% * 0.6499% (0.84 0.02 0.02) = 0.133% kept HD21 ASN 119 - QD1 ILE 29 16.79 +/- 3.97 1.008% * 0.7203% (0.93 0.02 0.02) = 0.028% HZ PHE 21 - QG1 VAL 13 12.83 +/- 3.30 2.662% * 0.2173% (0.28 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3803 (6.74, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.807, support = 1.76, residual support = 5.32: HZ3 TRP 51 - QD1 ILE 29 3.78 +/- 1.23 71.300% * 96.4649% (0.81 1.76 5.35) = 99.527% kept HZ3 TRP 51 - QG1 VAL 13 12.00 +/- 4.21 16.091% * 1.0666% (0.79 0.02 0.02) = 0.248% kept QE TYR 83 - QG1 VAL 13 13.26 +/- 3.03 8.163% * 1.2188% (0.90 0.02 0.02) = 0.144% kept QE TYR 83 - QD1 ILE 29 11.98 +/- 2.40 4.447% * 1.2496% (0.92 0.02 0.02) = 0.080% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3804 (9.31, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 4.89, residual support = 78.1: HN ILE 29 - QD1 ILE 29 3.31 +/- 1.02 56.566% * 89.4567% (0.64 5.13 82.53) = 93.729% kept HN LEU 23 - QD1 ILE 29 4.45 +/- 1.33 33.411% * 10.0650% (0.26 1.42 11.29) = 6.229% kept HN ILE 29 - QG1 VAL 13 11.37 +/- 3.50 4.417% * 0.3405% (0.62 0.02 0.02) = 0.028% HN LEU 23 - QG1 VAL 13 11.80 +/- 4.45 5.606% * 0.1378% (0.25 0.02 0.02) = 0.014% 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 = 0.298, support = 5.72, residual support = 115.0: O T HA ILE 48 - QG2 ILE 48 2.79 +/- 0.37 60.190% * 64.2375% (0.26 10.0 10.00 7.25 149.75) = 76.797% kept T HA LYS+ 44 - QG2 ILE 48 5.03 +/- 2.17 33.612% * 34.7337% (0.43 1.0 10.00 0.66 0.15) = 23.188% kept HB2 SER 85 - QG2 ILE 48 14.68 +/- 2.98 0.920% * 0.1564% (0.63 1.0 1.00 0.02 0.02) = 0.003% HA ASN 89 - QG2 ILE 48 12.59 +/- 1.88 0.910% * 0.1435% (0.58 1.0 1.00 0.02 0.02) = 0.003% HB3 SER 88 - QG2 ILE 48 12.95 +/- 2.57 0.978% * 0.1255% (0.51 1.0 1.00 0.02 0.02) = 0.002% HA VAL 125 - QG2 ILE 48 20.15 +/- 6.39 0.605% * 0.1360% (0.55 1.0 1.00 0.02 0.02) = 0.002% HA VAL 87 - QG2 ILE 48 15.04 +/- 2.56 0.577% * 0.1406% (0.57 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 86 - QG2 ILE 48 14.74 +/- 1.82 0.588% * 0.1138% (0.46 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 116 - QG2 ILE 48 15.14 +/- 3.25 0.462% * 0.1255% (0.51 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 86 - QG2 ILE 48 14.11 +/- 1.79 0.646% * 0.0588% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QG2 ILE 48 16.67 +/- 3.86 0.513% * 0.0287% (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 = 0.555, support = 1.77, residual support = 21.1: T HA LYS+ 44 - QG2 ILE 48 5.03 +/- 2.17 36.136% * 58.6797% (0.54 10.00 0.66 0.15) = 60.305% kept HB2 SER 49 - QG2 ILE 48 4.79 +/- 1.10 35.708% * 36.3690% (0.60 1.00 3.66 56.98) = 36.934% kept HA LYS+ 63 - QG2 ILE 48 6.82 +/- 1.46 21.212% * 4.5276% (0.33 1.00 0.82 0.02) = 2.731% kept HA ASN 89 - QG2 ILE 48 12.59 +/- 1.88 2.738% * 0.2100% (0.63 1.00 0.02 0.02) = 0.016% HB3 SER 85 - QG2 ILE 48 14.80 +/- 3.26 2.483% * 0.1358% (0.41 1.00 0.02 0.02) = 0.010% HB3 SER 77 - QG2 ILE 48 16.67 +/- 3.86 1.723% * 0.0778% (0.23 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.02 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): 6 chemical-shift based assignments, quality = 0.635, support = 0.056, residual support = 0.02: HA GLU- 107 - QB ALA 70 13.01 +/- 4.36 13.727% * 68.7809% (0.80 0.08 0.02) = 62.283% kept HA MET 97 - QB ALA 70 8.57 +/- 2.84 26.376% * 11.3304% (0.51 0.02 0.02) = 19.715% kept HA ASN 89 - QB ALA 70 9.75 +/- 2.97 18.035% * 4.3530% (0.20 0.02 0.02) = 5.179% kept HA PRO 116 - QB ALA 70 13.06 +/- 4.81 16.532% * 4.1590% (0.19 0.02 0.02) = 4.536% kept HA ASN 15 - QB ALA 70 12.00 +/- 3.62 17.300% * 3.6969% (0.17 0.02 0.02) = 4.219% kept HA LYS+ 113 - QB ALA 70 14.81 +/- 5.21 8.031% * 7.6798% (0.35 0.02 0.02) = 4.069% kept Distance limit 5.50 A violated in 7 structures by 1.23 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3811 (4.99, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.641, support = 1.15, residual support = 4.32: HA ILE 68 - QB ALA 70 5.79 +/- 0.59 61.866% * 99.2357% (0.64 1.16 4.34) = 99.527% kept HA PHE 34 - QB ALA 70 8.50 +/- 3.04 38.134% * 0.7643% (0.29 0.02 0.02) = 0.473% kept Distance limit 5.50 A violated in 0 structures by 0.20 A, kept. Peak 3812 (7.97, 1.48, 17.39 ppm): 3 chemical-shift based assignments, quality = 0.404, support = 1.93, residual support = 1.94: HN LYS+ 72 - QB ALA 70 4.38 +/- 0.88 71.152% * 75.2468% (0.38 2.09 2.13) = 90.814% kept HN LEU 43 - QB ALA 70 8.53 +/- 1.77 22.076% * 24.4356% (0.67 0.38 0.02) = 9.150% kept HN MET 126 - QB ALA 70 16.98 +/- 6.82 6.772% * 0.3176% (0.17 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3813 (8.37, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 4.04, residual support = 17.6: HN GLY 71 - QB ALA 70 2.79 +/- 0.83 89.545% * 89.4104% (0.78 4.05 17.65) = 99.672% kept HN LYS+ 108 - QB ALA 70 14.02 +/- 4.54 2.323% * 10.0126% (0.54 0.65 0.02) = 0.290% kept HN ALA 103 - QB ALA 70 9.70 +/- 3.31 6.785% * 0.4293% (0.75 0.02 0.02) = 0.036% HN GLU- 109 - QB ALA 70 14.41 +/- 4.37 1.347% * 0.1477% (0.26 0.02 0.02) = 0.002% 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 = 2.54, residual support = 14.1: O HN ALA 70 - QB ALA 70 2.72 +/- 0.36 99.248% * 99.7968% (0.32 10.0 2.54 14.14) = 99.998% kept HE1 TRP 51 - QB ALA 70 15.96 +/- 2.81 0.752% * 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 = 0.621, support = 1.16, residual support = 3.35: HN ILE 48 - QG2 ILE 29 5.77 +/- 2.31 63.072% * 49.0541% (0.68 1.02 3.35) = 62.186% kept HN ILE 48 - HG12 ILE 29 7.54 +/- 2.11 36.928% * 50.9459% (0.52 1.38 3.35) = 37.814% kept Distance limit 5.50 A violated in 4 structures by 0.68 A, kept. Peak 3816 (4.73, 0.94, 17.30 ppm): 14 chemical-shift based assignments, quality = 0.591, support = 2.41, residual support = 9.42: HA2 GLY 30 - QG2 ILE 29 4.39 +/- 0.90 33.012% * 29.5233% (0.56 2.62 12.80) = 48.237% kept HA2 GLY 30 - HG12 ILE 29 5.79 +/- 0.79 19.339% * 26.0786% (0.42 3.11 12.80) = 24.961% kept HA PRO 31 - QG2 ILE 29 6.06 +/- 1.34 17.593% * 23.6219% (0.86 1.37 0.16) = 20.568% kept HA PRO 31 - HG12 ILE 29 8.06 +/- 0.88 6.532% * 18.3445% (0.64 1.43 0.16) = 5.930% kept HA ASN 89 - QG2 ILE 29 10.75 +/- 2.28 3.073% * 0.9100% (0.31 0.15 0.02) = 0.138% kept HA HIS+ 7 - QG2 ILE 29 13.65 +/- 4.24 2.169% * 0.3566% (0.89 0.02 0.02) = 0.038% HA VAL 40 - QG2 ILE 29 10.49 +/- 1.91 3.988% * 0.1357% (0.34 0.02 0.02) = 0.027% HA HIS+ 5 - QG2 ILE 29 14.86 +/- 5.47 2.961% * 0.1635% (0.41 0.02 0.02) = 0.024% HA HIS+ 7 - HG12 ILE 29 16.43 +/- 5.21 1.681% * 0.2659% (0.66 0.02 0.02) = 0.022% HA VAL 40 - HG12 ILE 29 12.96 +/- 2.66 4.062% * 0.1011% (0.25 0.02 0.02) = 0.020% HA HIS+ 5 - HG12 ILE 29 17.81 +/- 6.91 1.886% * 0.1219% (0.30 0.02 0.02) = 0.011% HA MET 118 - QG2 ILE 29 15.46 +/- 3.70 1.221% * 0.1635% (0.41 0.02 0.02) = 0.010% HA ASN 89 - HG12 ILE 29 13.31 +/- 2.89 1.774% * 0.0917% (0.23 0.02 0.02) = 0.008% HA MET 118 - HG12 ILE 29 18.48 +/- 4.54 0.709% * 0.1219% (0.30 0.02 0.02) = 0.004% 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 = 5.03, residual support = 21.4: HN ILE 100 - QG2 ILE 100 2.80 +/- 0.80 100.000% *100.0000% (0.79 5.03 21.38) = 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): 7 chemical-shift based assignments, quality = 0.532, support = 2.76, residual support = 7.97: T HB THR 38 - QB ALA 37 4.49 +/- 0.57 68.745% * 97.9104% (0.53 10.00 2.76 7.99) = 99.677% kept HB THR 39 - QB ALA 37 7.33 +/- 0.92 19.087% * 0.8825% (0.24 1.00 0.39 0.02) = 0.249% kept T HA LYS+ 44 - QB ALA 37 11.85 +/- 1.30 4.667% * 0.9684% (0.53 10.00 0.02 0.02) = 0.067% HA ASN 89 - QB ALA 37 16.43 +/- 3.27 2.232% * 0.0995% (0.54 1.00 0.02 0.02) = 0.003% HB3 HIS+ 5 - QB ALA 37 20.24 +/- 6.69 2.147% * 0.0411% (0.22 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QB ALA 37 21.66 +/- 3.31 1.089% * 0.0784% (0.43 1.00 0.02 0.02) = 0.001% HB3 SER 85 - QB ALA 37 19.25 +/- 4.35 2.033% * 0.0198% (0.11 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3821 (7.36, 1.14, 19.89 ppm): 2 chemical-shift based assignments, quality = 0.67, support = 0.02, residual support = 0.02: HE22 GLN 102 - QB ALA 33 13.00 +/- 3.11 65.270% * 50.6666% (0.68 0.02 0.02) = 65.872% kept HE ARG+ 53 - QB ALA 33 17.56 +/- 2.68 34.730% * 49.3334% (0.66 0.02 0.02) = 34.128% kept Distance limit 5.50 A violated in 19 structures by 6.75 A, eliminated. Peak unassigned. Peak 3822 (4.12, 0.91, 20.89 ppm): 20 chemical-shift based assignments, quality = 0.353, support = 3.91, residual support = 21.4: O HA VAL 105 - QG2 VAL 105 2.90 +/- 0.31 29.591% * 27.9635% (0.37 10.0 1.00 2.88 20.74) = 51.905% kept T HB2 SER 88 - QG2 VAL 87 3.78 +/- 0.82 20.422% * 17.0287% (0.23 1.0 10.00 5.41 35.28) = 21.814% kept T HB2 SER 88 - QG2 VAL 105 5.95 +/- 2.89 16.535% * 12.8186% (0.17 1.0 10.00 2.87 7.81) = 13.295% kept HA ASN 89 - QG2 VAL 105 5.24 +/- 1.03 6.617% * 17.1067% (0.61 1.0 1.00 7.50 18.83) = 7.100% kept HA ASN 89 - QG2 VAL 87 6.66 +/- 0.88 3.824% * 19.3642% (0.81 1.0 1.00 6.39 7.73) = 4.645% kept HB THR 106 - QG2 VAL 105 5.97 +/- 0.55 4.078% * 4.6411% (0.61 1.0 1.00 2.03 19.95) = 1.187% kept T HA LYS+ 44 - QG2 VAL 105 14.06 +/- 3.12 0.498% * 0.2677% (0.36 1.0 10.00 0.02 0.02) = 0.008% T HA LYS+ 44 - QG2 VAL 87 15.42 +/- 3.12 0.351% * 0.3556% (0.47 1.0 10.00 0.02 0.02) = 0.008% HB THR 106 - QG2 VAL 87 9.41 +/- 2.68 1.817% * 0.0607% (0.81 1.0 1.00 0.02 0.02) = 0.007% HA VAL 105 - QG2 VAL 87 8.40 +/- 1.85 1.960% * 0.0371% (0.49 1.0 1.00 0.02 0.02) = 0.005% HA2 GLY 71 - QG2 VAL 105 9.37 +/- 3.34 3.099% * 0.0224% (0.30 1.0 1.00 0.02 0.02) = 0.004% HA2 GLY 71 - QG2 VAL 87 12.94 +/- 4.33 2.212% * 0.0298% (0.40 1.0 1.00 0.02 0.02) = 0.004% HA ALA 70 - QG2 VAL 87 12.94 +/- 4.74 3.867% * 0.0170% (0.23 1.0 1.00 0.02 0.02) = 0.004% HA THR 46 - QG2 VAL 105 15.08 +/- 4.02 1.473% * 0.0400% (0.53 1.0 1.00 0.02 0.02) = 0.004% HA ARG+ 53 - QG2 VAL 87 18.32 +/- 5.94 0.730% * 0.0611% (0.81 1.0 1.00 0.02 0.02) = 0.003% HD2 PRO 59 - QG2 VAL 105 14.69 +/- 4.30 0.764% * 0.0317% (0.42 1.0 1.00 0.02 0.02) = 0.002% HA THR 46 - QG2 VAL 87 16.25 +/- 3.59 0.346% * 0.0531% (0.71 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 59 - QG2 VAL 87 16.37 +/- 4.36 0.410% * 0.0421% (0.56 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - QG2 VAL 105 17.37 +/- 4.98 0.354% * 0.0460% (0.61 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - QG2 VAL 105 10.36 +/- 2.57 1.051% * 0.0128% (0.17 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.13 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): 56 chemical-shift based assignments, quality = 0.178, support = 2.01, residual support = 10.4: HA LYS+ 60 - QG2 THR 61 4.78 +/- 0.63 15.107% * 22.2288% (0.13 2.59 16.52) = 49.436% kept HA VAL 73 - QG2 THR 95 7.30 +/- 2.32 7.203% * 29.5001% (0.26 1.67 6.46) = 31.283% kept HA ASN 89 - QG2 THR 95 9.86 +/- 1.45 1.889% * 27.1341% (0.20 2.00 2.10) = 7.544% kept HA SER 88 - QG2 THR 95 11.32 +/- 3.11 4.919% * 6.3674% (0.23 0.41 0.02) = 4.611% kept HA VAL 73 - QG2 THR 96 7.97 +/- 2.32 6.457% * 3.9323% (0.07 0.79 0.02) = 3.738% kept HA ASN 57 - QG2 THR 61 9.28 +/- 2.49 5.158% * 1.9475% (0.14 0.20 0.02) = 1.479% kept HA ASN 89 - QG2 THR 96 11.25 +/- 2.14 1.716% * 2.1308% (0.06 0.56 0.02) = 0.538% kept HA SER 88 - QG2 THR 96 13.31 +/- 3.29 2.194% * 1.2753% (0.07 0.29 0.02) = 0.412% kept HA TRP 51 - QG2 THR 61 10.36 +/- 2.53 4.130% * 0.2137% (0.16 0.02 0.02) = 0.130% kept HB3 HIS+ 4 - QG2 THR 95 18.19 +/- 6.01 5.027% * 0.1744% (0.13 0.02 0.02) = 0.129% kept HA LYS+ 60 - QG2 THR 95 15.99 +/- 3.40 1.733% * 0.2869% (0.21 0.02 0.02) = 0.073% HA THR 38 - QG2 THR 96 13.48 +/- 4.88 6.282% * 0.0694% (0.05 0.02 0.02) = 0.064% HA VAL 73 - QG2 THR 79 10.05 +/- 2.31 2.718% * 0.1505% (0.11 0.02 0.02) = 0.060% HA VAL 73 - QG2 THR 61 15.00 +/- 3.12 1.189% * 0.2112% (0.16 0.02 0.02) = 0.037% HA THR 38 - QG2 THR 95 13.68 +/- 3.94 1.009% * 0.2461% (0.18 0.02 0.02) = 0.037% HA LYS+ 117 - QG2 THR 95 15.07 +/- 4.06 2.474% * 0.0996% (0.07 0.02 0.02) = 0.036% HA HIS+ 14 - QG2 THR 95 14.32 +/- 4.01 4.115% * 0.0553% (0.04 0.02 0.02) = 0.033% HA ALA 37 - QG2 THR 95 14.65 +/- 4.32 0.709% * 0.3108% (0.23 0.02 0.02) = 0.032% HA ASN 57 - QG2 THR 95 16.69 +/- 3.67 0.571% * 0.3213% (0.24 0.02 0.02) = 0.027% HA SER 88 - QG2 THR 61 15.91 +/- 3.78 0.771% * 0.1858% (0.14 0.02 0.02) = 0.021% HA ASN 89 - QG2 THR 61 15.05 +/- 3.21 0.829% * 0.1622% (0.12 0.02 0.02) = 0.020% HB3 HIS+ 4 - QG2 THR 96 18.27 +/- 6.11 2.712% * 0.0492% (0.04 0.02 0.02) = 0.020% HA ALA 37 - QG2 THR 96 14.72 +/- 4.76 1.402% * 0.0877% (0.07 0.02 0.02) = 0.018% HA TRP 51 - QG2 THR 95 17.78 +/- 2.05 0.343% * 0.3575% (0.27 0.02 0.02) = 0.018% HA LYS+ 60 - QG2 THR 96 15.43 +/- 3.41 1.468% * 0.0810% (0.06 0.02 0.02) = 0.017% HA THR 38 - QG2 THR 61 13.78 +/- 2.09 0.656% * 0.1471% (0.11 0.02 0.02) = 0.014% HB3 HIS+ 4 - QG2 THR 61 16.26 +/- 6.55 0.886% * 0.1043% (0.08 0.02 0.02) = 0.014% HA ASN 89 - QG2 THR 79 13.23 +/- 2.31 0.794% * 0.1157% (0.09 0.02 0.02) = 0.014% HA ALA 37 - QG2 THR 61 15.68 +/- 2.46 0.457% * 0.1858% (0.14 0.02 0.02) = 0.013% HA ASN 57 - QG2 THR 79 20.42 +/- 5.10 0.590% * 0.1370% (0.10 0.02 0.02) = 0.012% HA SER 88 - QG2 THR 79 15.11 +/- 2.26 0.601% * 0.1325% (0.10 0.02 0.02) = 0.012% HA2 GLY 26 - QG2 THR 61 13.17 +/- 3.27 0.881% * 0.0804% (0.06 0.02 0.02) = 0.010% HA2 GLY 26 - QG2 THR 95 16.31 +/- 2.79 0.519% * 0.1345% (0.10 0.02 0.02) = 0.010% HA ASN 57 - QG2 THR 96 16.23 +/- 2.73 0.551% * 0.0907% (0.07 0.02 0.02) = 0.007% HA MET 1 - QG2 THR 61 18.62 +/- 7.35 1.117% * 0.0424% (0.03 0.02 0.02) = 0.007% HA TRP 51 - QG2 THR 96 16.90 +/- 2.69 0.464% * 0.1009% (0.08 0.02 0.02) = 0.007% HA THR 24 - QG2 THR 95 17.01 +/- 3.20 0.643% * 0.0628% (0.05 0.02 0.02) = 0.006% HA2 GLY 26 - QG2 THR 96 15.64 +/- 3.69 0.990% * 0.0379% (0.03 0.02 0.02) = 0.006% HA LYS+ 60 - QG2 THR 79 20.61 +/- 4.99 0.296% * 0.1223% (0.09 0.02 0.02) = 0.005% HB3 HIS+ 4 - QG2 THR 79 22.76 +/- 6.68 0.427% * 0.0743% (0.06 0.02 0.02) = 0.005% HA THR 38 - QG2 THR 79 21.84 +/- 4.18 0.295% * 0.1049% (0.08 0.02 0.02) = 0.005% HA TRP 51 - QG2 THR 79 21.07 +/- 3.64 0.198% * 0.1524% (0.11 0.02 0.02) = 0.004% HA LYS+ 117 - QG2 THR 61 18.67 +/- 3.84 0.464% * 0.0596% (0.04 0.02 0.02) = 0.004% HA ALA 37 - QG2 THR 79 23.04 +/- 4.02 0.195% * 0.1325% (0.10 0.02 0.02) = 0.004% HA THR 24 - QG2 THR 61 15.22 +/- 2.94 0.606% * 0.0375% (0.03 0.02 0.02) = 0.003% HA HIS+ 14 - QG2 THR 96 15.07 +/- 4.05 1.447% * 0.0156% (0.01 0.02 0.02) = 0.003% HA THR 24 - QG2 THR 96 16.38 +/- 4.05 1.178% * 0.0177% (0.01 0.02 0.02) = 0.003% HA LYS+ 117 - QG2 THR 96 16.38 +/- 4.27 0.732% * 0.0281% (0.02 0.02 0.02) = 0.003% HA LYS+ 117 - QG2 THR 79 16.37 +/- 3.67 0.470% * 0.0425% (0.03 0.02 0.02) = 0.003% HA MET 1 - QG2 THR 95 20.45 +/- 5.79 0.256% * 0.0709% (0.05 0.02 0.02) = 0.003% HA2 GLY 26 - QG2 THR 79 19.67 +/- 4.21 0.309% * 0.0573% (0.04 0.02 0.02) = 0.003% HA HIS+ 14 - QG2 THR 61 18.08 +/- 4.07 0.473% * 0.0330% (0.02 0.02 0.02) = 0.002% HA MET 1 - QG2 THR 96 20.16 +/- 6.29 0.614% * 0.0200% (0.01 0.02 0.02) = 0.002% HA THR 24 - QG2 THR 79 19.65 +/- 4.52 0.353% * 0.0267% (0.02 0.02 0.02) = 0.001% HA HIS+ 14 - QG2 THR 79 19.80 +/- 3.72 0.254% * 0.0236% (0.02 0.02 0.02) = 0.001% HA MET 1 - QG2 THR 79 24.52 +/- 6.14 0.162% * 0.0302% (0.02 0.02 0.02) = 0.001% Distance limit 5.32 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 = 3.35, residual support = 17.5: O HA THR 95 - QG2 THR 95 2.80 +/- 0.34 45.701% * 95.4909% (0.27 10.0 3.36 17.58) = 99.185% kept HA THR 95 - QG2 THR 96 4.61 +/- 0.73 14.616% * 2.1563% (0.07 1.0 1.60 14.10) = 0.716% kept HA ASN 89 - QG2 THR 95 9.86 +/- 1.45 1.538% * 1.7621% (0.05 1.0 2.00 2.10) = 0.062% HA SER 69 - QG2 THR 95 8.76 +/- 4.09 7.158% * 0.0623% (0.17 1.0 0.02 0.02) = 0.010% HA ASN 89 - QG2 THR 96 11.25 +/- 2.14 2.327% * 0.1384% (0.01 1.0 0.56 0.02) = 0.007% HA ILE 19 - QG2 THR 95 8.49 +/- 1.95 3.090% * 0.0836% (0.23 1.0 0.02 0.44) = 0.006% HA SER 69 - QG2 THR 96 9.06 +/- 3.81 13.191% * 0.0176% (0.05 1.0 0.02 0.02) = 0.005% HA SER 69 - QG2 THR 61 10.89 +/- 2.84 3.470% * 0.0373% (0.10 1.0 0.02 0.02) = 0.003% HA ILE 19 - QG2 THR 96 8.60 +/- 2.46 3.377% * 0.0236% (0.07 1.0 0.02 4.14) = 0.002% HA ILE 19 - QG2 THR 61 12.65 +/- 3.24 1.217% * 0.0500% (0.14 1.0 0.02 0.02) = 0.001% HA THR 95 - QG2 THR 79 13.18 +/- 3.53 0.925% * 0.0407% (0.11 1.0 0.02 0.02) = 0.001% HA THR 95 - QG2 THR 61 15.81 +/- 2.96 0.469% * 0.0571% (0.16 1.0 0.02 0.02) = 0.001% HA SER 69 - QG2 THR 79 16.44 +/- 3.91 0.600% * 0.0266% (0.07 1.0 0.02 0.02) = 0.000% HA ILE 19 - QG2 THR 79 15.61 +/- 2.56 0.408% * 0.0356% (0.10 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 79 13.23 +/- 2.31 1.215% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 61 15.05 +/- 3.21 0.698% * 0.0105% (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 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): 7 chemical-shift based assignments, quality = 0.134, support = 0.02, residual support = 0.02: HA MET 118 - QG2 THR 79 15.68 +/- 3.84 20.106% * 14.8059% (0.13 0.02 0.02) = 22.821% kept HA HIS+ 7 - QG2 THR 79 22.84 +/- 6.07 10.907% * 24.1947% (0.21 0.02 0.02) = 20.230% kept HA ASN 89 - QG2 THR 79 13.23 +/- 2.31 28.293% * 7.4210% (0.07 0.02 0.02) = 16.096% kept HA PRO 31 - QG2 THR 79 18.24 +/- 3.34 10.527% * 16.7679% (0.15 0.02 0.02) = 13.532% kept HA HIS+ 5 - QG2 THR 79 23.68 +/- 6.79 8.410% * 14.8059% (0.13 0.02 0.02) = 9.546% kept HA2 GLY 30 - QG2 THR 79 17.66 +/- 3.79 12.920% * 9.1616% (0.08 0.02 0.02) = 9.074% kept HA VAL 40 - QG2 THR 79 20.00 +/- 3.11 8.837% * 12.8430% (0.11 0.02 0.02) = 8.700% kept Distance limit 5.30 A violated in 18 structures by 5.57 A, eliminated. Peak unassigned. Peak 3830 (3.47, -0.11, 21.88 ppm): 7 chemical-shift based assignments, quality = 0.836, support = 1.44, residual support = 2.66: HD3 PRO 31 - QD1 LEU 43 5.86 +/- 1.76 22.680% * 79.8102% (0.96 1.45 3.10) = 82.537% kept HA1 GLY 30 - QD1 LEU 43 6.50 +/- 2.50 20.507% * 17.1687% (0.19 1.56 0.65) = 16.054% kept HA1 GLY 71 - QD1 LEU 43 8.46 +/- 1.90 12.344% * 1.1116% (0.97 0.02 0.02) = 0.626% kept HA ASN 89 - QD1 LEU 43 10.54 +/- 3.15 12.218% * 0.4520% (0.39 0.02 0.02) = 0.252% kept HA VAL 62 - QD1 LEU 43 8.58 +/- 2.35 15.041% * 0.3098% (0.27 0.02 0.02) = 0.212% kept HA ILE 48 - QD1 LEU 43 8.13 +/- 2.11 13.784% * 0.2962% (0.26 0.02 0.02) = 0.186% kept HA VAL 80 - QD1 LEU 43 15.82 +/- 3.72 3.426% * 0.8514% (0.74 0.02 0.02) = 0.133% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3831 (2.59, -0.11, 21.88 ppm): 5 chemical-shift based assignments, quality = 0.817, support = 1.49, residual support = 6.79: HB2 PHE 34 - QD1 LEU 43 5.90 +/- 1.51 40.202% * 77.9259% (0.84 1.62 7.65) = 88.721% kept HA1 GLY 58 - QD1 LEU 43 10.79 +/- 2.50 14.873% * 13.5632% (0.96 0.25 0.02) = 5.713% kept HE2 LYS+ 20 - QD1 LEU 43 8.07 +/- 1.99 24.627% * 7.2116% (0.17 0.74 0.02) = 5.030% kept HB3 ASP- 36 - QD1 LEU 43 9.20 +/- 2.18 16.864% * 1.0793% (0.94 0.02 0.02) = 0.515% kept HB2 ASP- 25 - QD1 LEU 43 14.83 +/- 2.06 3.434% * 0.2199% (0.19 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 1 structures by 0.18 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): 13 chemical-shift based assignments, quality = 0.95, support = 3.85, residual support = 17.3: HN VAL 94 - QG2 VAL 94 3.24 +/- 0.53 58.824% * 69.1230% (0.95 4.05 18.90) = 91.273% kept HN VAL 105 - QG2 VAL 94 6.84 +/- 2.04 13.239% * 29.0502% (0.95 1.71 0.84) = 8.633% kept HN LYS+ 117 - QG2 VAL 94 11.37 +/- 3.09 4.828% * 0.1660% (0.46 0.02 0.02) = 0.018% HN LEU 67 - QG2 VAL 94 9.41 +/- 2.40 4.363% * 0.1280% (0.36 0.02 0.02) = 0.013% HN GLU- 45 - QG2 VAL 94 12.28 +/- 2.54 1.795% * 0.3059% (0.85 0.02 0.02) = 0.012% HN ALA 33 - QG2 VAL 94 9.54 +/- 2.54 4.911% * 0.0948% (0.26 0.02 0.02) = 0.010% HN ALA 11 - QG2 VAL 94 15.27 +/- 3.85 1.419% * 0.3226% (0.90 0.02 0.02) = 0.010% HN LYS+ 81 - QG2 VAL 94 12.09 +/- 2.11 2.114% * 0.1280% (0.36 0.02 0.02) = 0.006% HN MET 118 - QG2 VAL 94 12.57 +/- 2.71 1.830% * 0.1402% (0.39 0.02 0.02) = 0.006% HN SER 49 - QG2 VAL 94 13.40 +/- 1.67 1.162% * 0.2206% (0.62 0.02 0.02) = 0.006% HN GLU- 12 - QG2 VAL 94 14.93 +/- 3.67 2.618% * 0.0948% (0.26 0.02 0.02) = 0.006% HN GLY 58 - QG2 VAL 94 13.98 +/- 2.33 1.419% * 0.1660% (0.46 0.02 0.02) = 0.005% HN ASN 119 - QG2 VAL 94 12.85 +/- 2.46 1.478% * 0.0597% (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): 38 chemical-shift based assignments, quality = 0.426, support = 5.01, residual support = 19.3: HA VAL 73 - QG2 VAL 94 3.89 +/- 2.27 24.839% * 46.4483% (0.37 5.98 21.98) = 71.811% kept HA ASN 89 - QG2 VAL 94 6.06 +/- 1.88 11.485% * 34.4244% (0.59 2.80 14.26) = 24.607% kept HA GLU- 75 - QG2 VAL 94 8.03 +/- 1.79 2.977% * 7.4480% (0.65 0.55 0.02) = 1.380% kept HA GLU- 18 - QG2 VAL 94 7.38 +/- 2.89 5.197% * 1.7736% (0.09 0.96 1.66) = 0.574% kept HA ALA 91 - QG2 VAL 94 8.14 +/- 1.23 2.629% * 2.6133% (0.43 0.30 0.63) = 0.428% kept HA HIS+ 8 - QD1 LEU 9 4.98 +/- 1.04 11.829% * 0.4357% (0.02 1.38 4.30) = 0.321% kept HA PRO 59 - QD1 LEU 9 15.50 +/- 4.27 3.762% * 0.7246% (0.03 1.05 0.29) = 0.170% kept HA VAL 73 - QD1 LEU 9 15.24 +/- 5.20 4.545% * 0.5665% (0.03 0.88 0.02) = 0.160% kept HA HIS+ 4 - QD1 LEU 9 8.95 +/- 2.91 3.070% * 0.8185% (0.04 0.90 0.20) = 0.156% kept HD3 PRO 59 - QD1 LEU 9 15.19 +/- 4.28 1.807% * 1.0570% (0.04 1.35 0.29) = 0.119% kept HA GLU- 75 - QD1 LEU 9 16.55 +/- 4.56 1.502% * 0.8874% (0.05 0.79 0.02) = 0.083% HA THR 106 - QG2 VAL 94 8.57 +/- 2.56 3.781% * 0.3081% (0.15 0.10 0.02) = 0.073% HA2 GLY 114 - QG2 VAL 94 12.15 +/- 3.73 1.276% * 0.2455% (0.59 0.02 0.02) = 0.019% HA SER 85 - QG2 VAL 94 9.37 +/- 1.50 1.513% * 0.1881% (0.45 0.02 0.02) = 0.018% HA LYS+ 108 - QG2 VAL 94 12.02 +/- 3.49 1.448% * 0.1771% (0.43 0.02 0.02) = 0.016% HA ARG+ 84 - QG2 VAL 94 10.27 +/- 1.37 0.990% * 0.2192% (0.53 0.02 0.02) = 0.014% HA GLU- 56 - QD1 LEU 9 15.80 +/- 5.21 2.062% * 0.1039% (0.05 0.09 0.02) = 0.013% HA VAL 65 - QG2 VAL 94 12.93 +/- 2.51 0.605% * 0.2092% (0.50 0.02 0.02) = 0.008% HA PRO 59 - QG2 VAL 94 13.95 +/- 2.60 0.490% * 0.1661% (0.40 0.02 0.02) = 0.005% HD3 PRO 59 - QG2 VAL 94 14.16 +/- 2.39 0.417% * 0.1881% (0.45 0.02 0.02) = 0.005% HA GLU- 56 - QG2 VAL 94 15.39 +/- 2.90 0.281% * 0.2642% (0.64 0.02 0.02) = 0.005% HA HIS+ 4 - QG2 VAL 94 16.69 +/- 4.36 0.325% * 0.2192% (0.53 0.02 0.02) = 0.004% HA PRO 52 - QG2 VAL 94 17.08 +/- 2.22 0.186% * 0.1881% (0.45 0.02 0.02) = 0.002% HA HIS+ 8 - QG2 VAL 94 15.97 +/- 4.52 0.380% * 0.0761% (0.18 0.02 0.02) = 0.002% HA GLU- 18 - QD1 LEU 9 11.72 +/- 4.99 7.108% * 0.0031% (0.01 0.02 0.02) = 0.001% HA SER 49 - QG2 VAL 94 14.20 +/- 2.03 0.496% * 0.0422% (0.10 0.02 0.02) = 0.001% HA VAL 65 - QD1 LEU 9 16.04 +/- 5.56 0.839% * 0.0174% (0.04 0.02 0.02) = 0.001% HA GLU- 54 - QG2 VAL 94 17.01 +/- 3.69 0.216% * 0.0542% (0.13 0.02 0.02) = 0.001% HA ALA 91 - QD1 LEU 9 17.74 +/- 5.77 0.783% * 0.0147% (0.04 0.02 0.02) = 0.001% HA ASN 89 - QD1 LEU 9 15.90 +/- 4.40 0.511% * 0.0204% (0.05 0.02 0.02) = 0.001% HA PRO 52 - QD1 LEU 9 16.62 +/- 4.53 0.481% * 0.0156% (0.04 0.02 0.02) = 0.000% HA ARG+ 84 - QD1 LEU 9 19.83 +/- 4.23 0.279% * 0.0182% (0.04 0.02 0.02) = 0.000% HA2 GLY 114 - QD1 LEU 9 19.55 +/- 5.87 0.207% * 0.0204% (0.05 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 9 18.69 +/- 3.92 0.221% * 0.0156% (0.04 0.02 0.02) = 0.000% HA LYS+ 108 - QD1 LEU 9 21.13 +/- 5.64 0.189% * 0.0147% (0.04 0.02 0.02) = 0.000% HA GLU- 54 - QD1 LEU 9 16.63 +/- 4.62 0.572% * 0.0045% (0.01 0.02 0.02) = 0.000% HA THR 106 - QD1 LEU 9 19.26 +/- 5.17 0.335% * 0.0051% (0.01 0.02 0.02) = 0.000% HA SER 49 - QD1 LEU 9 15.05 +/- 3.50 0.369% * 0.0035% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3835 (4.80, 0.92, 21.14 ppm): 14 chemical-shift based assignments, quality = 0.187, support = 5.9, residual support = 12.3: HA ASN 89 - QG2 VAL 105 5.24 +/- 1.03 13.209% * 44.4638% (0.15 7.50 18.83) = 54.100% kept HA ASN 89 - QG2 VAL 87 6.66 +/- 0.88 8.203% * 36.5099% (0.14 6.39 7.73) = 27.585% kept HA GLU- 107 - QG2 VAL 105 6.41 +/- 1.10 10.512% * 11.1150% (0.51 0.53 0.02) = 10.762% kept HA PRO 116 - QG2 VAL 87 6.05 +/- 3.65 16.670% * 2.6406% (0.20 0.32 0.02) = 4.055% kept HA ASP- 115 - QG2 VAL 87 7.64 +/- 3.77 10.486% * 1.5852% (0.13 0.29 0.02) = 1.531% kept HA PRO 116 - QG2 VAL 105 10.13 +/- 3.47 7.202% * 1.8684% (0.21 0.22 0.02) = 1.239% kept HA LYS+ 113 - QG2 VAL 87 8.82 +/- 3.64 9.371% * 0.2734% (0.34 0.02 0.02) = 0.236% kept HA LYS+ 113 - QG2 VAL 105 10.16 +/- 3.27 6.622% * 0.2838% (0.35 0.02 0.02) = 0.173% kept HA GLU- 107 - QG2 VAL 87 11.11 +/- 2.50 2.749% * 0.4034% (0.49 0.02 0.02) = 0.102% kept HA ASP- 115 - QG2 VAL 105 10.75 +/- 3.69 6.654% * 0.1116% (0.14 0.02 0.02) = 0.068% HA MET 97 - QG2 VAL 87 14.87 +/- 3.73 2.660% * 0.2165% (0.27 0.02 0.02) = 0.053% HA MET 97 - QG2 VAL 105 11.34 +/- 2.47 2.254% * 0.2247% (0.28 0.02 0.02) = 0.047% HA ASN 15 - QG2 VAL 105 12.02 +/- 3.01 2.163% * 0.1547% (0.19 0.02 0.02) = 0.031% HA ASN 15 - QG2 VAL 87 14.37 +/- 4.19 1.247% * 0.1491% (0.18 0.02 0.02) = 0.017% 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 = 1.99, residual support = 4.05: HN LEU 43 - QG2 THR 38 4.96 +/- 1.00 86.660% * 98.5219% (0.62 2.00 4.05) = 99.918% kept HN MET 126 - QG2 THR 38 20.33 +/- 6.71 5.312% * 0.8177% (0.52 0.02 0.02) = 0.051% HN SER 27 - QG2 THR 38 15.36 +/- 2.52 4.298% * 0.3302% (0.21 0.02 0.02) = 0.017% HN LYS+ 111 - QG2 THR 38 17.41 +/- 3.87 3.729% * 0.3302% (0.21 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.21 A, kept. Peak 3837 (7.87, 1.42, 21.50 ppm): 4 chemical-shift based assignments, quality = 0.648, support = 3.57, residual support = 20.5: HN THR 38 - QG2 THR 38 2.66 +/- 0.69 86.533% * 91.2772% (0.65 3.61 20.69) = 98.950% kept HN LYS+ 44 - QG2 THR 38 6.48 +/- 1.07 10.450% * 7.9035% (0.35 0.57 0.02) = 1.035% kept HN LEU 90 - QG2 THR 38 13.21 +/- 3.37 1.884% * 0.3810% (0.49 0.02 0.02) = 0.009% HD22 ASN 89 - QG2 THR 38 13.68 +/- 3.50 1.133% * 0.4383% (0.56 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3838 (7.73, 1.42, 21.50 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 2.44, residual support = 3.16: HN ALA 42 - QG2 THR 38 5.09 +/- 0.83 42.957% * 81.9386% (0.67 2.52 1.99) = 80.456% kept HN ALA 37 - QG2 THR 38 4.69 +/- 0.89 48.732% * 17.5118% (0.17 2.15 7.99) = 19.507% kept HN VAL 13 - QG2 THR 38 14.52 +/- 4.26 4.999% * 0.2227% (0.23 0.02 0.02) = 0.025% HN VAL 125 - QG2 THR 38 19.83 +/- 6.66 1.528% * 0.1815% (0.19 0.02 0.02) = 0.006% HN SER 124 - QG2 THR 38 19.16 +/- 6.41 1.785% * 0.1453% (0.15 0.02 0.02) = 0.006% 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 = 3.09, residual support = 14.6: O HN ALA 103 - QB ALA 103 2.65 +/- 0.40 83.584% * 99.4052% (0.83 10.0 3.09 14.63) = 99.954% kept HN GLY 71 - QB ALA 103 8.71 +/- 3.37 8.759% * 0.3841% (0.81 1.0 0.08 0.02) = 0.040% HN LYS+ 108 - QB ALA 103 10.70 +/- 1.47 2.025% * 0.1042% (0.87 1.0 0.02 0.02) = 0.003% HN GLU- 109 - QB ALA 103 11.09 +/- 1.94 2.260% * 0.0803% (0.67 1.0 0.02 0.02) = 0.002% HN GLU- 50 - QB ALA 103 11.56 +/- 2.91 3.371% * 0.0262% (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): 14 chemical-shift based assignments, quality = 0.466, support = 1.25, residual support = 1.18: HN VAL 105 - QB ALA 103 4.71 +/- 0.85 28.094% * 30.5438% (0.30 1.76 0.85) = 55.312% kept HN GLY 58 - QB ALA 103 11.45 +/- 3.95 10.570% * 37.4313% (0.86 0.75 2.79) = 25.504% kept HN VAL 94 - QB ALA 103 7.10 +/- 1.88 15.414% * 10.3712% (0.33 0.54 0.02) = 10.304% kept HN THR 106 - QB ALA 103 7.17 +/- 0.78 8.523% * 11.3962% (0.53 0.37 0.02) = 6.261% kept HN GLU- 45 - QB ALA 103 11.78 +/- 3.67 4.445% * 4.0986% (0.15 0.46 0.02) = 1.174% kept HN LEU 67 - QB ALA 103 10.10 +/- 2.67 5.692% * 1.0183% (0.88 0.02 0.02) = 0.374% kept HN ASP- 115 - QB ALA 103 10.33 +/- 2.79 7.488% * 0.5358% (0.46 0.02 0.02) = 0.259% kept HN MET 118 - QB ALA 103 11.47 +/- 2.53 3.202% * 1.0161% (0.88 0.02 0.02) = 0.210% kept HN SER 49 - QB ALA 103 11.51 +/- 2.49 2.983% * 0.9133% (0.79 0.02 0.02) = 0.176% kept HN LYS+ 81 - QB ALA 103 12.35 +/- 2.07 2.396% * 1.0183% (0.88 0.02 0.02) = 0.157% kept HN GLU- 12 - QB ALA 103 14.50 +/- 3.70 1.975% * 0.9982% (0.86 0.02 0.02) = 0.127% kept HN GLN 16 - QB ALA 103 9.76 +/- 2.97 6.150% * 0.2539% (0.22 0.02 0.02) = 0.101% kept HN ALA 11 - QB ALA 103 15.07 +/- 3.93 1.720% * 0.2267% (0.20 0.02 0.02) = 0.025% HN HIS+ 7 - QB ALA 103 16.79 +/- 4.22 1.349% * 0.1783% (0.15 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3841 (8.23, 1.11, 21.74 ppm): 48 chemical-shift based assignments, quality = 0.567, support = 1.4, residual support = 2.59: HN LYS+ 81 - QG2 THR 79 4.50 +/- 0.99 12.981% * 23.4986% (0.48 1.73 0.88) = 43.670% kept HN GLY 58 - QG2 THR 61 8.05 +/- 2.11 6.103% * 24.3425% (0.87 0.99 1.30) = 21.268% kept HN VAL 94 - QG2 THR 95 6.11 +/- 0.53 5.957% * 17.0251% (0.24 2.46 12.71) = 14.520% kept HN LEU 67 - QG2 THR 61 6.87 +/- 1.86 7.389% * 11.5214% (0.79 0.51 0.02) = 12.188% kept HN GLU- 45 - QG2 THR 61 7.34 +/- 1.94 6.047% * 3.5077% (0.38 0.33 0.02) = 3.037% kept HN SER 49 - QG2 THR 61 6.97 +/- 1.29 4.022% * 3.1498% (0.91 0.12 0.02) = 1.814% kept HN VAL 94 - QG2 THR 96 7.31 +/- 0.89 3.884% * 1.5583% (0.56 0.10 9.09) = 0.867% kept HN VAL 94 - QG2 THR 79 12.01 +/- 3.61 2.039% * 2.5621% (0.38 0.24 0.02) = 0.748% kept HN LEU 67 - QG2 THR 96 10.19 +/- 3.68 5.481% * 0.4027% (0.71 0.02 0.02) = 0.316% kept HN VAL 105 - QG2 THR 95 9.80 +/- 2.40 3.330% * 0.6598% (0.23 0.10 0.02) = 0.315% kept HN VAL 105 - QG2 THR 96 11.46 +/- 2.55 4.152% * 0.3003% (0.53 0.02 0.02) = 0.179% kept HN LYS+ 81 - QG2 THR 96 15.09 +/- 2.82 0.369% * 3.1513% (0.71 0.16 0.02) = 0.166% kept HN LEU 67 - QG2 THR 95 10.49 +/- 4.15 6.237% * 0.1745% (0.31 0.02 0.02) = 0.156% kept HN GLU- 12 - QG2 THR 96 16.55 +/- 4.99 1.243% * 0.3548% (0.63 0.02 0.02) = 0.063% HN ALA 11 - QG2 THR 95 16.31 +/- 5.29 3.387% * 0.0979% (0.17 0.02 0.02) = 0.047% HN GLU- 12 - QG2 THR 95 16.32 +/- 5.08 2.130% * 0.1537% (0.27 0.02 0.02) = 0.047% HN THR 106 - QG2 THR 79 12.30 +/- 4.51 2.926% * 0.0966% (0.17 0.02 0.02) = 0.040% HN GLU- 45 - QG2 THR 96 13.22 +/- 3.45 1.470% * 0.1909% (0.34 0.02 0.02) = 0.040% HN ALA 11 - QG2 THR 96 16.64 +/- 5.27 1.239% * 0.2260% (0.40 0.02 0.02) = 0.040% HN VAL 105 - QG2 THR 79 12.66 +/- 3.76 1.234% * 0.2025% (0.36 0.02 0.02) = 0.036% HN THR 106 - QG2 THR 95 10.18 +/- 2.94 3.989% * 0.0621% (0.11 0.02 0.02) = 0.035% HN SER 49 - QG2 THR 96 14.64 +/- 2.22 0.489% * 0.4632% (0.82 0.02 0.02) = 0.032% HN THR 106 - QG2 THR 96 11.98 +/- 2.88 1.299% * 0.1433% (0.25 0.02 0.02) = 0.027% HN GLU- 12 - QG2 THR 61 18.74 +/- 4.37 0.455% * 0.3964% (0.70 0.02 0.02) = 0.026% HN GLY 58 - QG2 THR 96 15.08 +/- 2.46 0.390% * 0.4392% (0.77 0.02 0.02) = 0.025% HN VAL 105 - QG2 THR 61 15.96 +/- 3.40 0.504% * 0.3356% (0.59 0.02 0.02) = 0.024% HN ASP- 115 - QG2 THR 96 15.08 +/- 4.90 1.390% * 0.1158% (0.20 0.02 0.02) = 0.023% HN VAL 94 - QG2 THR 61 16.01 +/- 3.28 0.447% * 0.3563% (0.63 0.02 0.02) = 0.023% HN MET 118 - QG2 THR 96 16.39 +/- 3.72 0.339% * 0.4164% (0.73 0.02 0.02) = 0.020% HN ASP- 115 - QG2 THR 95 13.53 +/- 5.02 2.707% * 0.0502% (0.09 0.02 0.02) = 0.019% HN LYS+ 81 - QG2 THR 95 13.93 +/- 3.36 0.755% * 0.1745% (0.31 0.02 0.02) = 0.019% HN MET 118 - QG2 THR 61 18.59 +/- 3.69 0.276% * 0.4652% (0.82 0.02 0.02) = 0.018% HN ALA 11 - QG2 THR 61 18.00 +/- 4.61 0.498% * 0.2525% (0.45 0.02 0.02) = 0.018% HN MET 118 - QG2 THR 79 15.69 +/- 3.77 0.422% * 0.2808% (0.50 0.02 0.02) = 0.017% HN LYS+ 81 - QG2 THR 61 20.64 +/- 4.33 0.225% * 0.4500% (0.79 0.02 0.02) = 0.014% HN MET 118 - QG2 THR 95 15.04 +/- 3.76 0.508% * 0.1804% (0.32 0.02 0.02) = 0.013% HN SER 49 - QG2 THR 95 15.37 +/- 2.42 0.411% * 0.2007% (0.35 0.02 0.02) = 0.012% HN LEU 67 - QG2 THR 79 17.78 +/- 4.14 0.290% * 0.2716% (0.48 0.02 0.02) = 0.011% HN GLY 58 - QG2 THR 95 15.76 +/- 3.06 0.361% * 0.1903% (0.34 0.02 0.02) = 0.010% HN SER 49 - QG2 THR 79 20.09 +/- 3.50 0.208% * 0.3124% (0.55 0.02 0.02) = 0.009% HN GLY 58 - QG2 THR 79 19.90 +/- 4.46 0.198% * 0.2961% (0.52 0.02 0.02) = 0.008% HN GLU- 45 - QG2 THR 95 13.91 +/- 3.05 0.646% * 0.0827% (0.15 0.02 0.02) = 0.008% HN THR 106 - QG2 THR 61 17.58 +/- 3.11 0.296% * 0.1601% (0.28 0.02 0.02) = 0.007% HN ASP- 115 - QG2 THR 79 16.67 +/- 2.71 0.490% * 0.0781% (0.14 0.02 0.02) = 0.005% HN ASP- 115 - QG2 THR 61 18.13 +/- 3.74 0.288% * 0.1293% (0.23 0.02 0.02) = 0.005% HN GLU- 12 - QG2 THR 79 21.85 +/- 3.53 0.140% * 0.2392% (0.42 0.02 0.02) = 0.005% HN GLU- 45 - QG2 THR 79 20.15 +/- 3.17 0.198% * 0.1287% (0.23 0.02 0.02) = 0.004% HN ALA 11 - QG2 THR 79 22.35 +/- 4.08 0.159% * 0.1524% (0.27 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 = 3.05, residual support = 7.05: HN LYS+ 63 - QG2 THR 61 2.09 +/- 0.66 80.367% * 97.4121% (0.91 3.05 7.05) = 99.961% kept HN LYS+ 55 - QG2 THR 61 10.46 +/- 2.93 2.352% * 0.3367% (0.48 0.02 0.02) = 0.010% HN ALA 93 - QG2 THR 79 12.57 +/- 3.66 6.234% * 0.0860% (0.12 0.02 0.02) = 0.007% HN LYS+ 63 - QG2 THR 96 14.95 +/- 3.87 0.635% * 0.5716% (0.82 0.02 0.02) = 0.005% HN ALA 93 - QG2 THR 61 16.99 +/- 3.76 1.915% * 0.1425% (0.20 0.02 0.02) = 0.003% HN ALA 93 - QG2 THR 95 8.44 +/- 0.74 4.385% * 0.0553% (0.08 0.02 0.02) = 0.003% HN ALA 93 - QG2 THR 96 10.25 +/- 0.86 1.831% * 0.1275% (0.18 0.02 0.02) = 0.003% HN LYS+ 63 - QG2 THR 95 15.86 +/- 3.48 0.897% * 0.2477% (0.35 0.02 0.02) = 0.003% HN LYS+ 63 - QG2 THR 79 21.64 +/- 4.41 0.375% * 0.3854% (0.55 0.02 0.02) = 0.002% HN LYS+ 55 - QG2 THR 96 16.99 +/- 2.89 0.288% * 0.3014% (0.43 0.02 0.02) = 0.001% HN LYS+ 55 - QG2 THR 79 21.01 +/- 4.25 0.399% * 0.2032% (0.29 0.02 0.02) = 0.001% HN LYS+ 55 - QG2 THR 95 17.76 +/- 3.12 0.323% * 0.1306% (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 = 0.962, residual support = 4.05: T QD1 LEU 43 - QG2 THR 38 3.60 +/- 1.51 100.000% *100.0000% (0.71 10.00 0.96 4.05) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.12 A, kept. Peak 3846 (2.23, 1.32, 21.79 ppm): 14 chemical-shift based assignments, quality = 0.612, support = 1.02, residual support = 1.24: HG3 GLU- 18 - QB ALA 103 7.13 +/- 4.27 22.446% * 26.6455% (0.82 0.73 1.10) = 50.925% kept HA1 GLY 58 - QB ALA 103 10.70 +/- 3.67 9.027% * 31.5307% (0.33 2.13 2.79) = 24.234% kept HG3 GLU- 54 - QB ALA 103 12.81 +/- 6.11 11.993% * 10.7819% (0.30 0.80 0.02) = 11.011% kept HG3 MET 126 - QB ALA 103 17.46 +/- 6.96 5.316% * 14.4179% (0.61 0.53 0.02) = 6.526% kept HG2 GLU- 56 - QB ALA 103 13.08 +/- 5.25 5.632% * 8.0571% (0.54 0.33 0.02) = 3.864% kept HG3 GLU- 107 - QB ALA 103 11.52 +/- 1.26 3.276% * 3.2066% (0.79 0.09 0.02) = 0.895% kept HB VAL 80 - QB ALA 103 11.46 +/- 2.83 7.151% * 1.0830% (0.22 0.11 0.02) = 0.659% kept HB2 GLU- 50 - QB ALA 103 11.46 +/- 3.64 8.821% * 0.6887% (0.77 0.02 0.02) = 0.517% kept HG3 GLU- 75 - QB ALA 103 10.21 +/- 1.80 8.439% * 0.7121% (0.79 0.02 0.02) = 0.512% kept HG3 GLU- 109 - QB ALA 103 10.97 +/- 2.62 6.399% * 0.6068% (0.68 0.02 0.02) = 0.331% kept HG3 MET 118 - QB ALA 103 12.41 +/- 2.34 4.504% * 0.7870% (0.88 0.02 0.02) = 0.302% kept HB3 PRO 52 - QB ALA 103 15.09 +/- 4.14 1.292% * 0.7922% (0.88 0.02 0.02) = 0.087% HG3 GLU- 10 - QB ALA 103 15.53 +/- 4.56 1.805% * 0.5136% (0.57 0.02 0.02) = 0.079% HB2 LYS+ 113 - QB ALA 103 11.95 +/- 2.90 3.898% * 0.1768% (0.20 0.02 0.02) = 0.059% Distance limit 5.50 A violated in 1 structures by 0.24 A, kept. Peak 3847 (1.67, 1.08, 21.47 ppm): 21 chemical-shift based assignments, quality = 0.0888, support = 1.28, residual support = 1.7: T HB3 MET 97 - QG2 THR 95 5.67 +/- 1.94 17.014% * 70.1443% (0.11 10.00 1.19 0.99) = 72.293% kept T HB3 MET 97 - QG2 THR 96 5.44 +/- 0.85 16.413% * 27.3918% (0.03 10.00 1.54 3.62) = 27.233% kept HB3 MET 126 - QG2 THR 96 14.99 +/- 8.60 8.555% * 0.2248% (0.05 1.00 0.08 0.12) = 0.117% kept HB3 MET 126 - QG2 THR 95 14.35 +/- 8.50 8.659% * 0.1910% (0.18 1.00 0.02 0.02) = 0.100% kept T HB3 MET 97 - QG2 THR 61 13.68 +/- 2.26 1.299% * 0.7210% (0.07 10.00 0.02 0.02) = 0.057% HB VAL 99 - QG2 THR 95 10.22 +/- 2.47 6.866% * 0.1025% (0.10 1.00 0.02 0.02) = 0.043% HD3 LYS+ 55 - QG2 THR 61 9.90 +/- 3.81 8.119% * 0.0625% (0.06 1.00 0.02 0.02) = 0.031% HB2 HIS+ 8 - QG2 THR 96 16.98 +/- 6.80 9.017% * 0.0491% (0.05 1.00 0.02 0.02) = 0.027% HG3 ARG+ 84 - QG2 THR 95 13.38 +/- 2.92 2.138% * 0.1628% (0.15 1.00 0.02 0.02) = 0.021% HB2 HIS+ 8 - QG2 THR 95 17.19 +/- 6.10 1.541% * 0.1628% (0.15 1.00 0.02 0.02) = 0.015% HB3 ARG+ 22 - QG2 THR 61 12.52 +/- 3.06 3.894% * 0.0625% (0.06 1.00 0.02 0.02) = 0.015% HB3 ARG+ 22 - QG2 THR 96 12.12 +/- 3.52 5.803% * 0.0309% (0.03 1.00 0.02 0.02) = 0.011% HB VAL 99 - QG2 THR 96 9.56 +/- 1.90 4.342% * 0.0309% (0.03 1.00 0.02 0.02) = 0.008% HB3 ARG+ 22 - QG2 THR 95 12.97 +/- 2.33 0.998% * 0.1025% (0.10 1.00 0.02 0.02) = 0.006% HB2 HIS+ 8 - QG2 THR 61 18.03 +/- 4.49 0.905% * 0.0993% (0.09 1.00 0.02 0.02) = 0.005% HB VAL 99 - QG2 THR 61 13.52 +/- 2.70 1.396% * 0.0625% (0.06 1.00 0.02 0.02) = 0.005% HD3 LYS+ 55 - QG2 THR 95 18.12 +/- 4.38 0.673% * 0.1025% (0.10 1.00 0.02 0.02) = 0.004% HB3 MET 126 - QG2 THR 61 22.01 +/- 7.90 0.423% * 0.1165% (0.11 1.00 0.02 0.02) = 0.003% HG3 ARG+ 84 - QG2 THR 96 14.84 +/- 1.93 0.738% * 0.0491% (0.05 1.00 0.02 0.02) = 0.002% HG3 ARG+ 84 - QG2 THR 61 19.61 +/- 3.39 0.289% * 0.0993% (0.09 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - QG2 THR 96 17.52 +/- 3.51 0.918% * 0.0309% (0.03 1.00 0.02 0.02) = 0.002% Distance limit 5.28 A violated in 0 structures by 0.04 A, kept. Not enough quality. Peak unassigned. Peak 3848 (1.83, 0.82, 21.38 ppm): 10 chemical-shift based assignments, quality = 0.394, support = 3.3, residual support = 20.5: T HB3 LYS+ 72 - QG1 VAL 94 4.49 +/- 2.29 24.959% * 66.8446% (0.34 10.00 3.66 21.51) = 69.236% kept HB VAL 73 - QG1 VAL 94 4.67 +/- 1.90 26.437% * 16.5313% (0.63 1.00 2.65 21.98) = 18.136% kept HD3 LYS+ 72 - QG1 VAL 94 5.46 +/- 2.51 17.330% * 9.3774% (0.40 1.00 2.39 21.51) = 6.744% kept HB2 PRO 104 - QG1 VAL 94 5.00 +/- 1.61 21.582% * 6.5215% (0.31 1.00 2.13 2.08) = 5.841% kept HG3 PRO 112 - QG1 VAL 94 11.78 +/- 3.38 3.189% * 0.1410% (0.72 1.00 0.02 0.02) = 0.019% HB2 GLU- 109 - QG1 VAL 94 11.20 +/- 3.19 3.549% * 0.0613% (0.31 1.00 0.02 0.02) = 0.009% HB2 LYS+ 66 - QG1 VAL 94 12.19 +/- 2.79 1.010% * 0.1245% (0.63 1.00 0.02 0.02) = 0.005% HB2 PRO 59 - QG1 VAL 94 15.38 +/- 2.88 0.627% * 0.1491% (0.76 1.00 0.02 0.02) = 0.004% HB3 PRO 59 - QG1 VAL 94 15.36 +/- 3.21 0.649% * 0.1410% (0.72 1.00 0.02 0.02) = 0.004% HD3 LYS+ 117 - QG1 VAL 94 13.94 +/- 2.61 0.668% * 0.1083% (0.55 1.00 0.02 0.02) = 0.003% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 3849 (1.99, 0.82, 21.38 ppm): 11 chemical-shift based assignments, quality = 0.387, support = 1.39, residual support = 1.12: T HB VAL 105 - QG1 VAL 94 7.15 +/- 2.28 13.370% * 81.5493% (0.40 10.00 1.33 0.84) = 73.463% kept HG3 PRO 104 - QG1 VAL 94 4.03 +/- 2.22 30.609% * 7.6089% (0.37 1.00 1.34 2.08) = 15.692% kept HB2 GLU- 18 - QG1 VAL 94 7.30 +/- 3.50 15.589% * 10.0544% (0.34 1.00 1.92 1.66) = 10.561% kept HB2 LYS+ 108 - QG1 VAL 94 11.38 +/- 3.35 9.392% * 0.2206% (0.72 1.00 0.02 0.02) = 0.140% kept HG2 PRO 86 - QG1 VAL 94 8.52 +/- 2.18 5.237% * 0.1508% (0.49 1.00 0.02 0.02) = 0.053% HB3 GLU- 75 - QG1 VAL 94 7.42 +/- 2.34 11.214% * 0.0454% (0.15 1.00 0.02 0.02) = 0.034% HB3 PRO 112 - QG1 VAL 94 12.10 +/- 3.86 6.574% * 0.0519% (0.17 1.00 0.02 0.02) = 0.023% HG2 PRO 116 - QG1 VAL 94 9.94 +/- 3.18 3.208% * 0.0581% (0.19 1.00 0.02 0.02) = 0.013% HB2 HIS+ 14 - QG1 VAL 94 13.19 +/- 2.92 1.050% * 0.1320% (0.43 1.00 0.02 0.02) = 0.009% HB2 PRO 112 - QG1 VAL 94 12.03 +/- 3.50 3.056% * 0.0408% (0.13 1.00 0.02 0.02) = 0.008% HG2 GLU- 64 - QG1 VAL 94 16.26 +/- 2.11 0.702% * 0.0875% (0.28 1.00 0.02 0.02) = 0.004% Distance limit 4.97 A violated in 0 structures by 0.07 A, kept. Peak 3850 (4.01, 0.82, 21.38 ppm): 8 chemical-shift based assignments, quality = 0.696, support = 3.09, residual support = 13.8: HA ASN 89 - QG1 VAL 94 4.70 +/- 2.22 33.602% * 82.4510% (0.75 3.29 14.26) = 89.259% kept HB THR 95 - QG1 VAL 94 5.37 +/- 0.78 20.047% * 13.4902% (0.23 1.73 12.71) = 8.713% kept HA1 GLY 92 - QG1 VAL 94 4.91 +/- 1.06 27.692% * 1.9927% (0.23 0.26 0.02) = 1.778% kept HB3 SER 77 - QG1 VAL 94 10.07 +/- 3.03 8.127% * 0.4323% (0.65 0.02 0.02) = 0.113% kept HB THR 38 - QG1 VAL 94 12.63 +/- 3.63 4.529% * 0.3857% (0.58 0.02 0.02) = 0.056% HA LYS+ 44 - QG1 VAL 94 12.36 +/- 2.53 2.306% * 0.4960% (0.74 0.02 0.02) = 0.037% HB3 HIS+ 5 - QG1 VAL 94 18.56 +/- 4.84 2.090% * 0.3665% (0.55 0.02 0.02) = 0.025% HB THR 39 - QG1 VAL 94 13.57 +/- 3.02 1.607% * 0.3857% (0.58 0.02 0.02) = 0.020% 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 = 0.297, support = 4.78, residual support = 21.1: O HA VAL 87 - QG2 VAL 87 3.02 +/- 0.20 20.994% * 17.7579% (0.20 10.0 1.00 4.30 28.68) = 41.377% kept T HB3 SER 88 - QG2 VAL 105 5.31 +/- 2.86 16.149% * 10.7896% (0.12 1.0 10.00 4.24 7.81) = 19.338% kept HA ASN 89 - QG2 VAL 105 5.24 +/- 1.03 4.984% * 19.0012% (0.56 1.0 1.00 7.50 18.83) = 10.511% kept T HB3 SER 88 - QG2 VAL 87 5.04 +/- 0.76 6.893% * 12.6395% (0.14 1.0 10.00 5.66 35.28) = 9.670% kept HD2 PRO 86 - QG2 VAL 87 5.36 +/- 0.79 6.078% * 12.4597% (0.67 1.0 1.00 4.12 21.49) = 8.405% kept HA ASN 89 - QG2 VAL 87 6.66 +/- 0.88 3.471% * 18.9672% (0.66 1.0 1.00 6.39 7.73) = 7.307% kept HB2 SER 85 - QG2 VAL 87 6.09 +/- 1.21 5.191% * 2.6571% (0.40 1.0 1.00 1.47 0.21) = 1.531% kept HD2 PRO 116 - QG2 VAL 87 6.39 +/- 3.65 6.658% * 1.7626% (0.64 1.0 1.00 0.62 0.02) = 1.302% kept HA VAL 87 - QG2 VAL 105 7.55 +/- 2.20 4.098% * 0.5657% (0.17 1.0 1.00 0.75 0.02) = 0.257% kept HB2 SER 85 - QG2 VAL 105 6.80 +/- 2.14 7.559% * 0.1275% (0.34 1.0 1.00 0.08 0.02) = 0.107% kept HD2 PRO 116 - QG2 VAL 105 9.39 +/- 3.62 5.687% * 0.0489% (0.54 1.0 1.00 0.02 0.02) = 0.031% HD2 PRO 86 - QG2 VAL 105 7.12 +/- 1.98 4.398% * 0.0516% (0.57 1.0 1.00 0.02 0.02) = 0.025% T HB3 SER 77 - QG2 VAL 105 11.73 +/- 3.71 1.358% * 0.1646% (0.18 1.0 10.00 0.02 0.02) = 0.025% T HB2 SER 77 - QG2 VAL 105 12.36 +/- 3.39 0.852% * 0.2241% (0.25 1.0 10.00 0.02 0.02) = 0.021% T HA LYS+ 44 - QG2 VAL 105 14.06 +/- 3.12 0.388% * 0.4100% (0.46 1.0 10.00 0.02 0.02) = 0.018% T HA LYS+ 44 - QG2 VAL 87 15.42 +/- 3.12 0.290% * 0.4803% (0.53 1.0 10.00 0.02 0.02) = 0.015% T HA ILE 48 - QG2 VAL 105 13.34 +/- 2.92 0.649% * 0.1878% (0.21 1.0 10.00 0.02 0.02) = 0.014% T HA VAL 125 - QG2 VAL 87 17.78 +/- 4.20 0.184% * 0.5335% (0.59 1.0 10.00 0.02 0.02) = 0.011% T HA VAL 125 - QG2 VAL 105 17.08 +/- 4.17 0.190% * 0.4554% (0.51 1.0 10.00 0.02 0.02) = 0.010% T HA ILE 48 - QG2 VAL 87 14.90 +/- 2.49 0.370% * 0.2200% (0.24 1.0 10.00 0.02 0.02) = 0.009% T HB2 SER 77 - QG2 VAL 87 16.09 +/- 1.98 0.178% * 0.2626% (0.29 1.0 10.00 0.02 0.02) = 0.005% T HB3 SER 77 - QG2 VAL 87 15.53 +/- 1.91 0.210% * 0.1928% (0.21 1.0 10.00 0.02 0.02) = 0.004% HA THR 96 - QG2 VAL 87 14.22 +/- 3.61 1.605% * 0.0218% (0.24 1.0 1.00 0.02 0.02) = 0.004% HA THR 96 - QG2 VAL 105 10.37 +/- 2.85 1.566% * 0.0186% (0.21 1.0 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3852 (1.86, 0.68, 21.81 ppm): 9 chemical-shift based assignments, quality = 0.808, support = 4.75, residual support = 19.2: HB3 LYS+ 72 - QG2 VAL 94 3.59 +/- 2.78 61.072% * 72.8763% (0.81 5.15 21.51) = 87.909% kept HB2 PRO 104 - QG2 VAL 94 6.15 +/- 1.54 23.170% * 26.3419% (0.83 1.82 2.08) = 12.055% kept HG3 PRO 112 - QG2 VAL 94 12.50 +/- 3.51 4.868% * 0.1259% (0.36 0.02 0.02) = 0.012% HB2 LYS+ 66 - QG2 VAL 94 11.27 +/- 3.02 2.054% * 0.1734% (0.49 0.02 0.02) = 0.007% HB3 ARG+ 84 - QG2 VAL 94 11.72 +/- 1.53 1.981% * 0.1150% (0.33 0.02 0.02) = 0.004% HB3 PRO 59 - QG2 VAL 94 14.73 +/- 3.11 1.708% * 0.1259% (0.36 0.02 0.02) = 0.004% HG3 LYS+ 120 - QG2 VAL 94 13.60 +/- 3.47 1.533% * 0.1045% (0.30 0.02 0.02) = 0.003% HB2 GLU- 10 - QG2 VAL 94 15.26 +/- 4.20 2.288% * 0.0606% (0.17 0.02 0.02) = 0.003% HB2 PRO 59 - QG2 VAL 94 14.73 +/- 2.81 1.326% * 0.0764% (0.22 0.02 0.02) = 0.002% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 3853 (1.36, 0.68, 21.81 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 2.15, residual support = 2.15: HG13 ILE 19 - QG2 VAL 94 5.80 +/- 2.24 16.295% * 18.8394% (0.86 1.77 0.55) = 27.118% kept HG LEU 74 - QG2 VAL 94 5.88 +/- 1.46 11.532% * 19.5571% (0.48 3.30 2.48) = 19.922% kept HG3 LYS+ 20 - QG2 VAL 94 6.96 +/- 2.18 9.232% * 19.3846% (0.70 2.23 3.84) = 15.808% kept HB3 LYS+ 20 - QG2 VAL 94 7.07 +/- 2.36 9.427% * 17.0486% (0.56 2.42 3.84) = 14.196% kept QB ALA 91 - QG2 VAL 94 5.83 +/- 1.13 12.395% * 8.2956% (0.86 0.78 0.63) = 9.083% kept HB2 LYS+ 20 - QG2 VAL 94 6.76 +/- 2.05 9.601% * 9.1664% (0.30 2.47 3.84) = 7.774% kept HB2 LEU 17 - QG2 VAL 94 8.77 +/- 3.60 9.083% * 5.8227% (0.46 1.02 0.02) = 4.672% kept HG2 LYS+ 78 - QG2 VAL 94 12.25 +/- 3.74 9.474% * 1.5064% (0.53 0.23 0.02) = 1.261% kept HG3 ARG+ 22 - QG2 VAL 94 11.59 +/- 2.79 6.358% * 0.2156% (0.87 0.02 0.02) = 0.121% kept QB ALA 11 - QG2 VAL 94 13.37 +/- 3.54 4.448% * 0.0742% (0.30 0.02 0.02) = 0.029% QG2 THR 39 - QG2 VAL 94 10.47 +/- 2.54 2.156% * 0.0894% (0.36 0.02 0.02) = 0.017% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 3854 (1.98, 0.68, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.459, support = 1.36, residual support = 1.71: HG3 PRO 104 - QG2 VAL 94 5.13 +/- 1.78 22.647% * 42.8962% (0.63 1.13 2.08) = 56.503% kept HB2 GLU- 18 - QG2 VAL 94 7.73 +/- 2.95 14.388% * 30.0359% (0.22 2.30 1.66) = 25.136% kept HB VAL 105 - QG2 VAL 94 7.81 +/- 2.92 16.249% * 14.4200% (0.27 0.89 0.84) = 13.628% kept HB3 GLU- 75 - QG2 VAL 94 7.63 +/- 2.05 11.987% * 4.5468% (0.14 0.54 0.02) = 3.170% kept HB3 GLU- 109 - QG2 VAL 94 11.78 +/- 3.33 2.599% * 5.4864% (0.22 0.42 0.02) = 0.829% kept HB2 LYS+ 108 - QG2 VAL 94 12.11 +/- 3.54 5.660% * 1.0436% (0.87 0.02 0.02) = 0.344% kept HG2 PRO 86 - QG2 VAL 94 9.75 +/- 2.09 5.752% * 0.4300% (0.36 0.02 0.02) = 0.144% kept HB VAL 122 - QG2 VAL 94 12.89 +/- 4.90 7.762% * 0.2329% (0.19 0.02 0.02) = 0.105% kept HG3 PRO 116 - QG2 VAL 94 10.05 +/- 3.45 9.047% * 0.1614% (0.13 0.02 0.02) = 0.085% HB2 HIS+ 14 - QG2 VAL 94 13.40 +/- 2.65 1.351% * 0.3568% (0.30 0.02 0.02) = 0.028% HB VAL 13 - QG2 VAL 94 12.95 +/- 2.62 1.620% * 0.1832% (0.15 0.02 0.02) = 0.017% HG2 GLU- 64 - QG2 VAL 94 15.38 +/- 2.29 0.935% * 0.2070% (0.17 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.03 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): 14 chemical-shift based assignments, quality = 0.516, support = 1.11, residual support = 0.826: HN SER 41 - QD1 LEU 9 13.98 +/- 6.73 12.539% * 52.0383% (0.43 1.50 0.83) = 51.188% kept HN ALA 33 - QD1 LEU 9 12.28 +/- 6.05 13.271% * 40.8515% (0.67 0.75 0.94) = 42.529% kept HN ALA 11 - QD1 LEU 9 6.47 +/- 1.12 22.042% * 3.2330% (0.12 0.34 0.02) = 5.590% kept HN ASN 119 - QD1 LEU 9 19.69 +/- 5.98 2.033% * 1.2784% (0.79 0.02 0.02) = 0.204% kept HN LYS+ 117 - QD1 LEU 9 18.56 +/- 5.50 2.360% * 0.7500% (0.46 0.02 0.02) = 0.139% kept HN GLU- 45 - QD1 LEU 9 14.11 +/- 4.85 6.548% * 0.2496% (0.15 0.02 0.02) = 0.128% kept HN LYS+ 120 - QD1 LEU 9 20.50 +/- 5.04 1.151% * 1.3972% (0.86 0.02 0.02) = 0.126% kept HN ALA 33 - QG2 VAL 94 9.54 +/- 2.54 12.468% * 0.0389% (0.02 0.02 0.02) = 0.038% HN LYS+ 117 - QG2 VAL 94 11.37 +/- 3.09 8.236% * 0.0268% (0.02 0.02 0.02) = 0.017% HN LYS+ 120 - QG2 VAL 94 12.58 +/- 2.94 3.775% * 0.0499% (0.03 0.02 0.02) = 0.015% HN ASN 119 - QG2 VAL 94 12.85 +/- 2.46 3.379% * 0.0457% (0.03 0.02 0.02) = 0.012% HN SER 41 - QG2 VAL 94 12.92 +/- 2.31 3.842% * 0.0248% (0.02 0.02 0.02) = 0.007% HN GLU- 45 - QG2 VAL 94 12.28 +/- 2.54 4.115% * 0.0089% (0.01 0.02 0.02) = 0.003% HN ALA 11 - QG2 VAL 94 15.27 +/- 3.85 4.241% * 0.0069% (0.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 3 structures by 0.65 A, kept. Peak 3857 (8.73, 0.73, 22.10 ppm): 8 chemical-shift based assignments, quality = 0.41, support = 1.35, residual support = 2.18: HN VAL 40 - QD1 LEU 9 14.02 +/- 7.23 18.651% * 77.2387% (0.39 1.50 2.48) = 87.637% kept HN GLU- 56 - QD1 LEU 9 15.71 +/- 4.60 12.279% * 9.0820% (0.74 0.09 0.02) = 6.784% kept HN VAL 62 - QD1 LEU 9 15.47 +/- 5.01 5.902% * 11.6578% (0.12 0.75 0.02) = 4.186% kept HN ILE 101 - QD1 LEU 9 14.12 +/- 3.74 10.962% * 1.8393% (0.71 0.02 0.02) = 1.227% kept HN ILE 101 - QG2 VAL 94 7.46 +/- 1.38 29.667% * 0.0657% (0.03 0.02 0.02) = 0.119% kept HN VAL 40 - QG2 VAL 94 12.31 +/- 2.25 10.665% * 0.0368% (0.01 0.02 0.02) = 0.024% HN GLU- 56 - QG2 VAL 94 15.13 +/- 2.89 4.637% * 0.0686% (0.03 0.02 0.02) = 0.019% HN VAL 62 - QG2 VAL 94 13.63 +/- 1.96 7.238% * 0.0111% (0.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 6 structures by 1.21 A, kept. Peak 3858 (4.27, 0.68, 21.70 ppm): 16 chemical-shift based assignments, quality = 0.657, support = 5.02, residual support = 19.4: HA VAL 73 - QG2 VAL 94 3.89 +/- 2.27 38.480% * 50.4062% (0.59 5.98 21.98) = 72.073% kept HA ASN 89 - QG2 VAL 94 6.06 +/- 1.88 19.670% * 33.7680% (0.85 2.80 14.26) = 24.681% kept HA GLU- 75 - QG2 VAL 94 8.03 +/- 1.79 5.264% * 6.6751% (0.85 0.55 0.02) = 1.306% kept HA LEU 90 - QG2 VAL 94 7.84 +/- 2.01 9.723% * 2.6996% (0.36 0.53 0.02) = 0.975% kept HA ALA 91 - QG2 VAL 94 8.14 +/- 1.23 4.679% * 3.7850% (0.90 0.30 0.63) = 0.658% kept HA THR 106 - QG2 VAL 94 8.57 +/- 2.56 7.732% * 0.7212% (0.50 0.10 0.02) = 0.207% kept HA SER 85 - QG2 VAL 94 9.37 +/- 1.50 2.635% * 0.2617% (0.92 0.02 0.02) = 0.026% HA2 GLY 114 - QG2 VAL 94 12.15 +/- 3.73 3.408% * 0.1535% (0.54 0.02 0.02) = 0.019% HA ARG+ 84 - QG2 VAL 94 10.27 +/- 1.37 1.842% * 0.2706% (0.95 0.02 0.02) = 0.019% HA VAL 65 - QG2 VAL 94 12.93 +/- 2.51 1.092% * 0.2688% (0.94 0.02 0.02) = 0.011% HA LYS+ 108 - QG2 VAL 94 12.02 +/- 3.49 2.634% * 0.0837% (0.29 0.02 0.02) = 0.008% HD3 PRO 59 - QG2 VAL 94 14.16 +/- 2.39 0.684% * 0.2617% (0.92 0.02 0.02) = 0.007% HA GLU- 56 - QG2 VAL 94 15.39 +/- 2.90 0.452% * 0.1863% (0.65 0.02 0.02) = 0.003% HA HIS+ 4 - QG2 VAL 94 16.69 +/- 4.36 0.657% * 0.1216% (0.43 0.02 0.02) = 0.003% HA PRO 52 - QG2 VAL 94 17.08 +/- 2.22 0.287% * 0.2617% (0.92 0.02 0.02) = 0.003% HA PRO 59 - QG2 VAL 94 13.95 +/- 2.60 0.762% * 0.0754% (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): 7 chemical-shift based assignments, quality = 0.424, support = 1.77, residual support = 3.43: HN SER 41 - QG2 THR 39 4.03 +/- 0.40 49.525% * 75.0384% (0.41 1.88 3.68) = 93.292% kept HN LYS+ 117 - QG2 THR 39 15.29 +/- 6.49 11.509% * 18.8975% (0.60 0.32 0.02) = 5.460% kept HN ASN 119 - QG2 THR 39 16.74 +/- 6.79 15.800% * 1.8357% (0.94 0.02 0.02) = 0.728% kept HN ALA 33 - QG2 THR 39 10.85 +/- 2.36 7.003% * 1.6209% (0.83 0.02 0.02) = 0.285% kept HN GLU- 45 - QG2 THR 39 7.83 +/- 1.37 10.815% * 0.4320% (0.22 0.02 0.02) = 0.117% kept HN LYS+ 120 - QG2 THR 39 17.85 +/- 6.07 1.932% * 1.8357% (0.94 0.02 0.02) = 0.089% HN ALA 11 - QG2 THR 39 16.41 +/- 5.14 3.415% * 0.3399% (0.17 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3863 (8.08, -0.03, 22.30 ppm): 7 chemical-shift based assignments, quality = 0.306, support = 1.76, residual support = 4.93: HN CYS 121 - QD1 LEU 74 10.52 +/- 3.93 20.889% * 54.4377% (0.37 1.57 5.44) = 58.230% kept HN VAL 122 - QD1 LEU 74 11.36 +/- 4.24 18.128% * 43.8218% (0.22 2.08 4.34) = 40.679% kept HN LYS+ 110 - QD1 LEU 74 11.73 +/- 2.28 15.605% * 0.6927% (0.37 0.02 0.02) = 0.554% kept HN HIS+ 5 - QD1 LEU 74 17.43 +/- 4.01 7.120% * 0.5799% (0.31 0.02 0.02) = 0.211% kept HN ASN 15 - QD1 LEU 74 11.52 +/- 3.26 19.794% * 0.1930% (0.10 0.02 0.02) = 0.196% kept HN HIS+ 3 - QD1 LEU 74 17.10 +/- 4.02 10.473% * 0.1374% (0.07 0.02 0.02) = 0.074% HN GLY 2 - QD1 LEU 74 18.07 +/- 4.26 7.991% * 0.1374% (0.07 0.02 0.02) = 0.056% Distance limit 5.50 A violated in 13 structures by 2.39 A, kept. Peak 3864 (6.74, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.359, support = 4.04, residual support = 27.7: QE TYR 83 - QD1 LEU 74 3.61 +/- 0.96 92.246% * 99.5498% (0.36 4.05 27.68) = 99.962% kept HZ3 TRP 51 - QD1 LEU 74 10.68 +/- 2.51 7.754% * 0.4502% (0.33 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.00 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): 4 chemical-shift based assignments, quality = 0.903, support = 0.981, residual support = 1.08: HA1 GLY 58 - QD1 LEU 9 14.64 +/- 4.00 22.040% * 96.9944% (0.92 1.01 1.11) = 97.213% kept HB2 HIS+ 6 - QD1 LEU 9 9.37 +/- 1.78 52.137% * 0.5940% (0.28 0.02 0.02) = 1.408% kept HB3 ASP- 82 - QD1 LEU 9 20.89 +/- 5.37 16.479% * 1.0896% (0.52 0.02 0.02) = 0.817% kept HE2 LYS+ 120 - QD1 LEU 9 23.24 +/- 5.55 9.344% * 1.3220% (0.63 0.02 0.02) = 0.562% kept Distance limit 5.50 A violated in 17 structures by 3.04 A, eliminated. Peak unassigned. Peak 3868 (3.92, 0.73, 22.13 ppm): 11 chemical-shift based assignments, quality = 0.857, support = 0.915, residual support = 0.424: T HB THR 96 - QD1 LEU 9 14.65 +/- 6.12 14.924% * 83.2515% (0.87 10.00 0.93 0.34) = 89.493% kept HA LEU 74 - QD1 LEU 9 15.75 +/- 3.98 7.677% * 10.2028% (0.82 1.00 1.21 1.98) = 5.642% kept HA THR 96 - QD1 LEU 9 14.96 +/- 5.36 8.350% * 3.6855% (0.77 1.00 0.47 0.34) = 2.217% kept T HA LYS+ 44 - QD1 LEU 9 13.77 +/- 5.07 15.293% * 1.6512% (0.80 10.00 0.02 0.02) = 1.819% kept T HA ILE 48 - QD1 LEU 9 13.92 +/- 3.52 14.600% * 0.4547% (0.22 10.00 0.02 0.02) = 0.478% kept HA ASN 89 - QD1 LEU 9 15.90 +/- 4.40 10.459% * 0.1795% (0.87 1.00 0.02 0.02) = 0.135% kept HB2 SER 77 - QD1 LEU 9 19.49 +/- 5.45 5.556% * 0.1440% (0.70 1.00 0.02 0.02) = 0.058% HB3 CYS 121 - QD1 LEU 9 20.69 +/- 4.36 4.763% * 0.1509% (0.73 1.00 0.02 0.02) = 0.052% HB3 SER 77 - QD1 LEU 9 18.84 +/- 5.28 5.468% * 0.1133% (0.55 1.00 0.02 0.02) = 0.045% HA VAL 122 - QD1 LEU 9 21.58 +/- 4.56 4.114% * 0.1294% (0.63 1.00 0.02 0.02) = 0.038% HA1 GLY 114 - QD1 LEU 9 19.10 +/- 5.71 8.795% * 0.0373% (0.18 1.00 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 14 structures by 3.73 A, kept. Peak 3869 (1.15, 0.73, 22.13 ppm): 8 chemical-shift based assignments, quality = 0.664, support = 1.0, residual support = 1.39: HG LEU 74 - QD1 LEU 9 14.80 +/- 3.34 12.778% * 43.6008% (0.91 1.19 1.98) = 41.740% kept QB ALA 33 - QD1 LEU 9 10.23 +/- 5.86 26.258% * 9.7226% (0.34 0.70 0.94) = 19.127% kept HG3 PRO 59 - QD1 LEU 9 15.80 +/- 4.18 13.054% * 17.6495% (0.80 0.55 0.29) = 17.262% kept HB2 LEU 74 - QD1 LEU 9 15.48 +/- 3.51 9.890% * 22.9078% (0.38 1.51 1.98) = 16.974% kept HG3 LYS+ 32 - QD1 LEU 9 12.98 +/- 4.73 10.973% * 5.2493% (0.34 0.38 0.02) = 4.315% kept HB3 LYS+ 66 - QD1 LEU 9 14.52 +/- 5.10 13.411% * 0.2769% (0.34 0.02 0.02) = 0.278% kept QG2 THR 106 - QD1 LEU 9 17.19 +/- 4.30 6.893% * 0.3881% (0.48 0.02 0.02) = 0.200% kept HD3 LYS+ 111 - QD1 LEU 9 22.30 +/- 5.31 6.742% * 0.2051% (0.25 0.02 0.02) = 0.104% kept Distance limit 5.50 A violated in 11 structures by 2.52 A, kept. Peak 3870 (0.72, 0.73, 22.13 ppm): 1 diagonal assignment: QD1 LEU 9 - QD1 LEU 9 (0.63) kept Peak 3871 (2.15, 0.89, 22.12 ppm): 18 chemical-shift based assignments, quality = 0.619, support = 4.08, residual support = 46.5: O T HB VAL 47 - QG1 VAL 47 2.13 +/- 0.01 40.158% * 76.9969% (0.74 10.0 10.00 4.05 46.50) = 77.258% kept O T HB VAL 47 - QG2 VAL 47 2.12 +/- 0.02 40.530% * 22.4371% (0.22 10.0 10.00 4.18 46.50) = 22.722% kept HB2 ASP- 28 - QG1 VAL 47 8.84 +/- 3.45 6.084% * 0.0770% (0.74 1.0 1.00 0.02 0.02) = 0.012% HB2 ASP- 28 - QG2 VAL 47 8.47 +/- 4.11 4.748% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 58 - QG1 VAL 47 8.92 +/- 2.06 2.077% * 0.0236% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - QG1 VAL 47 11.53 +/- 2.64 0.530% * 0.0910% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - QG1 VAL 47 14.06 +/- 3.97 0.346% * 0.0649% (0.62 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 16 - QG1 VAL 47 11.71 +/- 3.19 0.597% * 0.0267% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 47 12.50 +/- 2.58 0.301% * 0.0468% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 47 11.73 +/- 2.86 0.472% * 0.0265% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG1 VAL 47 18.55 +/- 4.27 0.106% * 0.0953% (0.91 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - QG2 VAL 47 11.42 +/- 3.77 1.118% * 0.0078% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 47 8.76 +/- 2.19 1.158% * 0.0069% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 47 14.22 +/- 3.88 0.360% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 47 11.16 +/- 2.58 0.505% * 0.0130% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 47 12.65 +/- 2.51 0.280% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG2 VAL 47 18.64 +/- 4.20 0.127% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG2 VAL 47 11.35 +/- 2.75 0.504% * 0.0038% (0.04 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 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): 22 chemical-shift based assignments, quality = 0.265, support = 0.251, residual support = 0.155: HB3 LYS+ 55 - QG2 VAL 62 10.61 +/- 3.21 7.739% * 48.8737% (0.29 1.00 0.40 0.25) = 58.399% kept HB ILE 29 - QG1 VAL 47 7.38 +/- 2.05 14.342% * 3.4255% (0.08 1.00 0.10 0.02) = 7.586% kept T HB ILE 29 - QG2 VAL 62 9.61 +/- 2.25 7.838% * 5.8223% (0.07 10.00 0.02 0.02) = 7.046% kept HG3 PRO 31 - QG1 VAL 47 7.86 +/- 2.63 12.827% * 2.9088% (0.35 1.00 0.02 0.02) = 5.761% kept HG3 PRO 31 - QG2 VAL 62 8.95 +/- 2.82 13.408% * 2.4739% (0.30 1.00 0.02 0.02) = 5.121% kept HB3 LYS+ 55 - QG1 VAL 47 10.56 +/- 3.01 8.560% * 2.8385% (0.34 1.00 0.02 0.02) = 3.752% kept HB VAL 122 - QG1 VAL 47 17.87 +/- 5.23 5.801% * 2.8385% (0.34 1.00 0.02 0.02) = 2.543% kept HB VAL 13 - QG1 VAL 47 14.76 +/- 3.66 5.259% * 2.9675% (0.36 1.00 0.02 0.02) = 2.410% kept HG3 PRO 116 - QG1 VAL 47 14.07 +/- 3.38 2.305% * 3.0141% (0.36 1.00 0.02 0.02) = 1.073% kept HB2 GLU- 75 - QG1 VAL 47 14.73 +/- 3.93 2.206% * 2.3500% (0.28 1.00 0.02 0.02) = 0.801% kept HB VAL 122 - QG2 VAL 62 19.43 +/- 6.00 2.095% * 2.4141% (0.29 1.00 0.02 0.02) = 0.781% kept HB3 GLU- 109 - QG1 VAL 47 16.82 +/- 3.87 1.696% * 2.7577% (0.33 1.00 0.02 0.02) = 0.722% kept HG3 PRO 104 - QG1 VAL 47 12.44 +/- 2.41 2.897% * 1.2642% (0.15 1.00 0.02 0.02) = 0.565% kept HG2 PRO 112 - QG1 VAL 47 16.53 +/- 4.20 2.106% * 1.6178% (0.19 1.00 0.02 0.02) = 0.526% kept HB VAL 13 - QG2 VAL 62 17.33 +/- 3.42 1.267% * 2.5238% (0.30 1.00 0.02 0.02) = 0.494% kept HB2 PRO 116 - QG1 VAL 47 13.86 +/- 3.22 2.146% * 1.3786% (0.17 1.00 0.02 0.02) = 0.457% kept HG3 PRO 116 - QG2 VAL 62 16.48 +/- 2.70 1.149% * 2.5634% (0.31 1.00 0.02 0.02) = 0.455% kept HB2 GLU- 75 - QG2 VAL 62 16.16 +/- 3.67 1.337% * 1.9986% (0.24 1.00 0.02 0.02) = 0.413% kept HB3 GLU- 109 - QG2 VAL 62 19.35 +/- 3.90 1.048% * 2.3454% (0.28 1.00 0.02 0.02) = 0.379% kept HG3 PRO 104 - QG2 VAL 62 14.39 +/- 2.45 1.953% * 1.0751% (0.13 1.00 0.02 0.02) = 0.324% kept HB2 PRO 116 - QG2 VAL 62 16.27 +/- 2.54 1.141% * 1.1725% (0.14 1.00 0.02 0.02) = 0.207% kept HG2 PRO 112 - QG2 VAL 62 19.41 +/- 3.92 0.881% * 1.3759% (0.17 1.00 0.02 0.02) = 0.187% kept Distance limit 4.54 A violated in 2 structures by 0.58 A, kept. Not enough total support, support cutoff is 0.48 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): 13 chemical-shift based assignments, quality = 0.109, support = 3.91, residual support = 27.3: HB THR 61 - QG2 VAL 62 4.38 +/- 0.42 50.960% * 74.0411% (0.11 4.10 29.10) = 93.922% kept HA HIS+ 3 - QG2 VAL 62 16.65 +/- 6.41 10.881% * 13.6307% (0.11 0.74 0.02) = 3.692% kept HA LYS+ 60 - QG2 VAL 62 7.00 +/- 0.51 12.722% * 6.1600% (0.02 1.80 0.14) = 1.951% kept HB3 HIS+ 4 - QG2 VAL 62 16.05 +/- 6.13 2.993% * 3.8735% (0.05 0.48 0.02) = 0.289% kept HA MET 1 - QG2 VAL 62 18.44 +/- 7.55 4.380% * 0.2993% (0.09 0.02 0.02) = 0.033% HA VAL 73 - QG2 VAL 62 14.24 +/- 3.01 2.487% * 0.3832% (0.12 0.02 0.02) = 0.024% HA ASN 89 - QG2 VAL 62 14.32 +/- 2.69 2.746% * 0.3152% (0.10 0.02 0.02) = 0.022% HA1 GLY 26 - QG2 VAL 62 13.29 +/- 2.72 2.502% * 0.3397% (0.10 0.02 0.02) = 0.021% HA VAL 94 - QG2 VAL 62 15.14 +/- 3.12 1.864% * 0.3397% (0.10 0.02 0.02) = 0.016% HA2 GLY 26 - QG2 VAL 62 13.00 +/- 2.94 2.766% * 0.2061% (0.06 0.02 0.02) = 0.014% HA THR 38 - QG2 VAL 62 11.73 +/- 2.37 3.862% * 0.0977% (0.03 0.02 0.02) = 0.009% HA LYS+ 117 - QG2 VAL 62 17.56 +/- 3.37 1.100% * 0.2534% (0.08 0.02 0.02) = 0.007% HA PRO 112 - QG2 VAL 62 19.58 +/- 3.12 0.736% * 0.0604% (0.02 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3877 (7.07, 0.95, 22.14 ppm): 2 chemical-shift based assignments, quality = 0.168, support = 0.02, residual support = 0.02: QD TYR 83 - QG2 VAL 62 14.58 +/- 3.35 50.266% * 56.4636% (0.19 0.02 0.02) = 56.725% kept HE21 GLN 16 - QG2 VAL 62 14.68 +/- 3.26 49.734% * 43.5364% (0.14 0.02 0.02) = 43.275% kept Distance limit 5.50 A violated in 20 structures by 6.60 A, eliminated. Peak unassigned. Peak 3878 (6.87, 1.32, 21.79 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 0.948, residual support = 2.22: QD PHE 21 - QB ALA 103 7.18 +/- 3.54 43.027% * 47.8272% (0.71 0.75 2.25) = 67.082% kept HZ PHE 21 - QB ALA 103 9.78 +/- 4.34 19.426% * 50.0683% (0.40 1.40 2.25) = 31.706% kept HD21 ASN 119 - QB ALA 103 13.41 +/- 2.83 16.204% * 1.5067% (0.83 0.02 0.02) = 0.796% kept HD22 ASN 15 - QB ALA 103 11.66 +/- 3.52 21.343% * 0.5978% (0.33 0.02 0.02) = 0.416% kept Distance limit 5.50 A violated in 7 structures by 1.31 A, kept. Peak 3879 (3.18, 1.42, 21.49 ppm): 5 chemical-shift based assignments, quality = 0.588, support = 1.48, residual support = 4.53: HB3 PHE 34 - QG2 THR 38 3.98 +/- 0.91 64.007% * 82.0381% (0.62 1.55 4.98) = 91.040% kept HD3 PRO 35 - QG2 THR 38 5.84 +/- 1.50 31.625% * 16.2766% (0.24 0.81 0.02) = 8.924% kept HD3 ARG+ 84 - QG2 THR 38 18.95 +/- 3.79 1.004% * 1.1811% (0.69 0.02 0.02) = 0.021% HA1 GLY 58 - QG2 THR 38 14.09 +/- 1.99 1.916% * 0.2407% (0.14 0.02 0.02) = 0.008% HD2 ARG+ 53 - QG2 THR 38 17.09 +/- 3.55 1.448% * 0.2635% (0.15 0.02 0.02) = 0.007% 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): 12 chemical-shift based assignments, quality = 0.301, support = 2.65, residual support = 3.11: T HB3 GLU- 75 - HA VAL 73 5.99 +/- 1.19 21.375% * 50.1772% (0.12 10.00 2.60 1.92) = 50.866% kept HG3 PRO 104 - HA VAL 73 5.76 +/- 2.37 27.179% * 29.1268% (0.56 1.00 2.57 4.91) = 37.544% kept HB VAL 105 - HA VAL 73 8.81 +/- 3.61 13.983% * 16.1859% (0.24 1.00 3.35 2.73) = 10.734% kept HB2 GLU- 18 - HA VAL 73 10.53 +/- 3.77 11.545% * 0.6715% (0.19 1.00 0.17 0.02) = 0.368% kept HG2 PRO 86 - HA VAL 73 11.31 +/- 2.35 3.311% * 2.1472% (0.32 1.00 0.33 0.02) = 0.337% kept T HB2 HIS+ 14 - HA VAL 73 16.21 +/- 3.26 0.965% * 1.0668% (0.26 10.00 0.02 0.02) = 0.049% HB2 LYS+ 108 - HA VAL 73 14.41 +/- 4.40 2.830% * 0.3121% (0.77 1.00 0.02 0.02) = 0.042% HB VAL 122 - HA VAL 73 14.34 +/- 6.21 7.590% * 0.0696% (0.17 1.00 0.02 0.02) = 0.025% HB3 GLU- 109 - HA VAL 73 14.14 +/- 4.50 5.511% * 0.0780% (0.19 1.00 0.02 0.02) = 0.020% HG3 PRO 116 - HA VAL 73 12.27 +/- 3.00 3.373% * 0.0483% (0.12 1.00 0.02 0.02) = 0.008% HB VAL 13 - HA VAL 73 15.89 +/- 3.21 1.299% * 0.0548% (0.14 1.00 0.02 0.02) = 0.003% HG2 GLU- 64 - HA VAL 73 19.07 +/- 3.89 1.040% * 0.0619% (0.15 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3885 (1.84, 4.38, 63.05 ppm): 10 chemical-shift based assignments, quality = 0.507, support = 3.2, residual support = 20.0: O T HB VAL 73 - HA VAL 73 2.63 +/- 0.24 63.444% * 28.6525% (0.50 10.0 10.00 3.08 23.15) = 75.196% kept T HB3 LYS+ 72 - HA VAL 73 4.86 +/- 0.42 10.815% * 28.6525% (0.50 1.0 10.00 3.98 16.99) = 12.819% kept T HB2 PRO 104 - HA VAL 73 7.26 +/- 2.44 6.354% * 26.8643% (0.47 1.0 10.00 4.73 4.91) = 7.061% kept T HB2 LYS+ 66 - HA VAL 73 14.22 +/- 4.60 7.915% * 13.6505% (0.74 1.0 10.00 0.64 0.02) = 4.470% kept HD3 LYS+ 72 - HA VAL 73 6.34 +/- 0.67 5.377% * 2.0154% (0.26 1.0 1.00 2.67 16.99) = 0.448% kept HG3 PRO 112 - HA VAL 73 15.40 +/- 4.39 1.559% * 0.0443% (0.77 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 59 - HA VAL 73 18.18 +/- 4.74 0.753% * 0.0443% (0.77 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 109 - HA VAL 73 14.29 +/- 4.29 2.894% * 0.0110% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 59 - HA VAL 73 18.14 +/- 4.42 0.547% * 0.0419% (0.73 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HA VAL 73 17.10 +/- 3.16 0.342% * 0.0233% (0.41 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 : 183 without assignment possibility : 622 with one assignment possibility : 33 with multiple assignment possibilities : 1059 with given assignment possibilities : 0 with unique volume contribution : 188 with multiple volume contributions : 904 eliminated by violation filter : 81 Peaks: selected : 1897 without assignment : 803 with assignment : 1094 with unique assignment : 311 with multiple assignment : 783 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 : 1094 Atoms with eliminated volume contribution > 2.5: HA HIS+ 4 2.6 HB2 HIS+ 8 6.7 QD2 LEU 23 4.0 QB ALA 33 3.3 HA LYS+ 44 4.5 HB3 LYS+ 55 2.8 HA1 GLY 58 11.9 HA PRO 59 2.7 HB VAL 62 4.1 QG2 VAL 62 3.2 HN LYS+ 66 3.0 HB3 SER 69 4.0 HG LEU 74 9.6 QD1 LEU 74 3.0 HG3 ARG+ 84 3.8 HB2 PRO 86 2.6 HA ASN 89 10.4 QD1 ILE 100 4.0 QG2 ILE 101 7.0 QD1 ILE 101 4.9 QB ALA 103 3.0 HG3 LYS+ 108 5.9 QG2 VAL 125 4.1 HB3 MET 126 5.0 HG3 MET 126 4.4 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 = 1.62, residual support = 4.5: T HA VAL 80 - QD TYR 83 3.18 +/- 0.98 62.281% * 91.9063% (0.55 10.00 1.64 4.57) = 98.401% kept HB THR 79 - QD TYR 83 6.61 +/- 1.13 15.843% * 4.3799% (0.89 1.00 0.48 0.02) = 1.193% kept HA ASN 89 - QD TYR 83 8.06 +/- 1.92 7.122% * 3.0945% (0.36 1.00 0.84 0.02) = 0.379% kept HA VAL 62 - QD TYR 83 16.90 +/- 4.35 3.197% * 0.1944% (0.95 1.00 0.02 0.02) = 0.011% HB2 SER 69 - QD TYR 83 13.22 +/- 3.81 3.378% * 0.1779% (0.86 1.00 0.02 0.02) = 0.010% HA1 GLY 71 - QD TYR 83 11.30 +/- 2.03 2.917% * 0.0347% (0.17 1.00 0.02 0.02) = 0.002% HA ILE 48 - QD TYR 83 15.10 +/- 3.50 2.483% * 0.0375% (0.18 1.00 0.02 0.02) = 0.002% HA THR 39 - QD TYR 83 18.30 +/- 3.19 0.532% * 0.1440% (0.70 1.00 0.02 0.02) = 0.001% HD3 PRO 31 - QD TYR 83 12.21 +/- 2.52 2.247% * 0.0306% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 4.96 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 = 5.59, residual support = 70.4: * HN TYR 83 - QD TYR 83 3.11 +/- 0.92 100.000% *100.0000% (0.72 5.59 70.42) = 100.000% kept Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 272 (4.67, 7.06, 133.71 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 4.57, residual support = 69.8: * HA TYR 83 - QD TYR 83 2.90 +/- 0.62 69.106% * 92.2376% (0.93 4.60 70.42) = 99.079% kept HA ASN 89 - QD TYR 83 8.06 +/- 1.92 8.515% * 6.2948% (0.35 0.84 0.02) = 0.833% kept HA ASN 119 - QD TYR 83 11.62 +/- 4.32 9.290% * 0.3064% (0.71 0.02 0.02) = 0.044% HA GLN 16 - QD TYR 83 14.31 +/- 4.11 5.008% * 0.2432% (0.56 0.02 0.02) = 0.019% HA LYS+ 120 - QD TYR 83 11.17 +/- 3.45 3.151% * 0.2594% (0.60 0.02 0.02) = 0.013% HA LYS+ 20 - QD TYR 83 10.93 +/- 2.34 3.801% * 0.1238% (0.29 0.02 0.02) = 0.007% HA THR 61 - QD TYR 83 16.48 +/- 3.78 0.768% * 0.2594% (0.60 0.02 0.02) = 0.003% HA ASP- 36 - QD TYR 83 20.91 +/- 3.17 0.360% * 0.2754% (0.64 0.02 0.02) = 0.002% Distance limit 4.80 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 = 3.72, residual support = 70.4: O T HB3 TYR 83 - QD TYR 83 2.58 +/- 0.18 94.293% * 98.6674% (0.84 10.0 10.00 3.73 70.42) = 99.918% kept HA ASN 89 - QD TYR 83 8.06 +/- 1.92 5.707% * 1.3326% (0.27 1.0 1.00 0.84 0.02) = 0.082% Distance limit 4.64 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 = 3.88, residual support = 48.6: O T HB3 PHE 34 - QD PHE 34 2.51 +/- 0.16 75.007% * 91.3916% (0.86 10.0 10.00 3.93 49.84) = 97.505% kept HD3 PRO 35 - QD PHE 34 4.22 +/- 0.62 21.399% * 8.1828% (0.89 1.0 1.00 1.73 0.14) = 2.491% kept T HA1 GLY 58 - QD PHE 34 13.76 +/- 2.69 0.710% * 0.2341% (0.22 1.0 10.00 0.02 0.02) = 0.002% HB3 HIS+ 98 - QD PHE 34 11.21 +/- 2.96 2.153% * 0.0513% (0.48 1.0 1.00 0.02 0.02) = 0.002% HD2 ARG+ 53 - QD PHE 34 16.93 +/- 3.29 0.470% * 0.0805% (0.76 1.0 1.00 0.02 0.02) = 0.001% HD3 ARG+ 84 - QD PHE 34 18.69 +/- 3.53 0.262% * 0.0596% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.67 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 = 3.8, residual support = 49.6: * O T HB2 PHE 34 - QD PHE 34 2.46 +/- 0.17 90.442% * 87.4108% (0.74 10.0 10.00 3.81 49.84) = 99.550% kept HE2 LYS+ 20 - QD PHE 34 9.58 +/- 2.06 3.045% * 11.2630% (0.81 1.0 1.00 2.36 1.44) = 0.432% kept T HA1 GLY 58 - QD PHE 34 13.76 +/- 2.69 0.864% * 1.1350% (0.97 1.0 10.00 0.02 0.02) = 0.012% HB3 ASP- 36 - QD PHE 34 7.40 +/- 1.34 4.681% * 0.0765% (0.65 1.0 1.00 0.02 0.02) = 0.005% HB2 ASP- 25 - QD PHE 34 17.13 +/- 2.93 0.709% * 0.0992% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 82 - QD PHE 34 19.12 +/- 3.04 0.259% * 0.0155% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 289 (1.57, 7.32, 133.45 ppm): 10 chemical-shift based assignments, quality = 0.73, support = 4.26, residual support = 32.3: T HB ILE 19 - QD PHE 34 4.97 +/- 1.12 22.066% * 55.8789% (0.96 10.00 4.04 31.62) = 52.254% kept T HB3 LYS+ 32 - QD PHE 34 4.30 +/- 0.96 28.718% * 31.9185% (0.55 10.00 4.67 33.56) = 38.845% kept T HD3 LYS+ 32 - QD PHE 34 4.97 +/- 1.25 22.131% * 8.6988% (0.15 10.00 4.06 33.56) = 8.158% kept T HB3 LEU 90 - QD PHE 34 12.21 +/- 3.41 5.749% * 2.7825% (0.55 10.00 0.17 0.02) = 0.678% kept T HD3 LYS+ 60 - QD PHE 34 14.55 +/- 3.33 1.426% * 0.5333% (0.92 10.00 0.02 0.02) = 0.032% HG LEU 17 - QD PHE 34 8.63 +/- 2.40 7.384% * 0.0553% (0.95 1.00 0.02 0.45) = 0.017% HG13 ILE 29 - QD PHE 34 10.54 +/- 2.74 5.867% * 0.0253% (0.43 1.00 0.02 0.02) = 0.006% HG3 LYS+ 60 - QD PHE 34 14.65 +/- 3.77 1.903% * 0.0563% (0.97 1.00 0.02 0.02) = 0.005% HB3 LEU 9 - QD PHE 34 13.88 +/- 6.23 2.004% * 0.0319% (0.55 1.00 0.02 0.02) = 0.003% QG2 THR 24 - QD PHE 34 14.12 +/- 2.84 2.750% * 0.0192% (0.33 1.00 0.02 0.02) = 0.002% Distance limit 4.58 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 = 1.35, residual support = 4.83: T QG2 THR 38 - QD PHE 34 3.38 +/- 0.69 50.253% * 85.8304% (0.96 10.00 1.37 4.98) = 96.860% kept QB ALA 42 - QD PHE 34 6.79 +/- 2.08 18.299% * 4.7555% (0.92 1.00 0.79 0.25) = 1.954% kept HD3 LYS+ 44 - QD PHE 34 11.21 +/- 2.71 7.752% * 2.4372% (0.89 1.00 0.42 0.02) = 0.424% kept HD3 LYS+ 20 - QD PHE 34 9.63 +/- 1.75 3.906% * 4.3886% (0.45 1.00 1.51 1.44) = 0.385% kept QB ALA 37 - QD PHE 34 6.78 +/- 1.39 8.760% * 1.6314% (0.96 1.00 0.26 0.02) = 0.321% kept HG LEU 90 - QD PHE 34 12.58 +/- 3.94 3.285% * 0.5931% (0.28 1.00 0.33 0.02) = 0.044% HG3 LYS+ 108 - QD PHE 34 17.08 +/- 3.71 1.175% * 0.1163% (0.89 1.00 0.02 0.02) = 0.003% HD3 LYS+ 113 - QD PHE 34 16.94 +/- 5.08 1.449% * 0.0787% (0.60 1.00 0.02 0.02) = 0.003% HG LEU 74 - QD PHE 34 11.83 +/- 1.85 2.222% * 0.0512% (0.39 1.00 0.02 0.02) = 0.003% HB3 LYS+ 60 - QD PHE 34 13.93 +/- 3.13 1.904% * 0.0442% (0.34 1.00 0.02 0.02) = 0.002% HG3 LYS+ 55 - QD PHE 34 16.02 +/- 3.32 0.994% * 0.0734% (0.56 1.00 0.02 0.02) = 0.002% Distance limit 4.68 A violated in 0 structures by 0.02 A, kept. Peak 291 (0.69, 7.32, 133.42 ppm): 9 chemical-shift based assignments, quality = 0.993, support = 4.93, residual support = 31.6: QD1 ILE 19 - QD PHE 34 3.72 +/- 1.25 40.160% * 63.4972% (1.00 5.57 31.62) = 73.603% kept HG12 ILE 19 - QD PHE 34 4.72 +/- 1.20 25.600% * 35.5194% (0.98 3.18 31.62) = 26.246% kept QG2 VAL 94 - QD PHE 34 7.98 +/- 2.48 7.027% * 0.2261% (0.99 0.02 0.02) = 0.046% QG1 VAL 62 - QD PHE 34 10.53 +/- 3.04 8.416% * 0.1292% (0.57 0.02 0.02) = 0.031% HG LEU 67 - QD PHE 34 8.79 +/- 2.62 6.302% * 0.1657% (0.73 0.02 0.02) = 0.030% HB2 LEU 9 - QD PHE 34 13.90 +/- 5.93 6.325% * 0.1567% (0.69 0.02 0.02) = 0.029% QG2 ILE 48 - QD PHE 34 9.63 +/- 1.98 3.631% * 0.0634% (0.28 0.02 0.02) = 0.007% QG2 ILE 101 - QD PHE 34 11.31 +/- 1.94 1.642% * 0.0856% (0.38 0.02 0.02) = 0.004% HG2 PRO 59 - QD PHE 34 14.95 +/- 3.03 0.896% * 0.1567% (0.69 0.02 0.02) = 0.004% Distance limit 4.66 A violated in 0 structures by 0.03 A, kept. Peak 295 (8.92, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.269, support = 3.89, residual support = 18.3: * HN PHE 21 - QD PHE 21 3.20 +/- 1.04 44.761% * 60.9304% (0.31 4.10 24.54) = 65.111% kept HN ARG+ 22 - QD PHE 21 3.35 +/- 0.88 45.021% * 30.9078% (0.17 3.67 6.97) = 33.220% kept HN GLN 102 - QD PHE 21 8.54 +/- 3.29 8.759% * 7.9476% (0.79 0.21 0.02) = 1.662% kept HN THR 96 - QD PHE 21 11.47 +/- 2.23 1.458% * 0.2143% (0.22 0.02 0.02) = 0.007% Distance limit 5.24 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 = 2.92, residual support = 24.5: O T QE PHE 21 - QD PHE 21 2.23 +/- 0.00 100.000% *100.0000% (0.44 10.0 10.00 2.92 24.54) = 100.000% kept Distance limit 4.09 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 = 2.2, residual support = 24.5: O HB2 PHE 21 - QD PHE 21 2.38 +/- 0.12 89.450% * 96.8871% (0.65 10.0 2.21 24.54) = 99.773% kept HA1 GLY 58 - QD PHE 21 8.56 +/- 3.43 6.613% * 2.9549% (0.53 1.0 0.74 0.14) = 0.225% kept HE3 LYS+ 113 - QD PHE 21 16.60 +/- 5.15 1.189% * 0.0529% (0.35 1.0 0.02 0.02) = 0.001% HB3 ASN 76 - QD PHE 21 14.72 +/- 4.33 1.212% * 0.0352% (0.23 1.0 0.02 0.02) = 0.000% HE3 LYS+ 55 - QD PHE 21 13.84 +/- 3.52 1.102% * 0.0218% (0.15 1.0 0.02 0.02) = 0.000% HE2 LYS+ 117 - QD PHE 21 16.47 +/- 4.02 0.435% * 0.0481% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 300 (2.76, 6.88, 131.84 ppm): 8 chemical-shift based assignments, quality = 0.471, support = 2.66, residual support = 23.0: O HB3 PHE 21 - QD PHE 21 2.62 +/- 0.13 60.959% * 63.0285% (0.45 10.0 1.00 2.76 24.54) = 92.049% kept HE3 LYS+ 20 - QD PHE 21 5.98 +/- 1.91 17.572% * 11.0156% (0.69 1.0 1.00 2.28 8.81) = 4.637% kept T HB3 ASN 15 - QD PHE 21 10.04 +/- 4.21 5.453% * 20.6170% (0.76 1.0 10.00 0.38 0.02) = 2.693% kept HA1 GLY 58 - QD PHE 21 8.56 +/- 3.43 5.207% * 4.8639% (0.93 1.0 1.00 0.74 0.14) = 0.607% kept HB3 ASN 57 - QD PHE 21 11.49 +/- 3.58 7.313% * 0.0278% (0.20 1.0 1.00 0.02 0.02) = 0.005% T HB2 ASN 119 - QD PHE 21 15.60 +/- 3.38 0.512% * 0.2782% (0.20 1.0 10.00 0.02 0.02) = 0.003% HB2 HIS+ 5 - QD PHE 21 16.86 +/- 4.93 0.881% * 0.1298% (0.92 1.0 1.00 0.02 0.02) = 0.003% HB3 ASP- 115 - QD PHE 21 13.49 +/- 5.44 2.102% * 0.0391% (0.28 1.0 1.00 0.02 0.02) = 0.002% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.94, 6.89, 131.81 ppm): 15 chemical-shift based assignments, quality = 0.788, support = 5.3, residual support = 30.1: T HB ILE 29 - QD PHE 21 3.54 +/- 1.33 31.612% * 95.6024% (0.79 10.00 5.38 30.52) = 98.479% kept HG3 PRO 31 - QD PHE 21 5.87 +/- 2.37 18.945% * 1.3168% (0.75 1.00 0.29 0.30) = 0.813% kept HB2 LEU 23 - QD PHE 21 6.42 +/- 1.57 13.483% * 1.1619% (0.52 1.00 0.37 0.02) = 0.510% kept HB3 GLN 102 - QD PHE 21 8.91 +/- 3.45 11.866% * 0.1900% (0.15 1.00 0.21 0.02) = 0.073% HB2 PRO 116 - QD PHE 21 12.49 +/- 4.15 1.885% * 1.0524% (0.97 1.00 0.18 0.02) = 0.065% HB3 LYS+ 55 - QD PHE 21 11.60 +/- 3.21 8.456% * 0.0956% (0.79 1.00 0.02 0.02) = 0.026% HB2 GLU- 75 - QD PHE 21 12.30 +/- 4.05 4.414% * 0.1129% (0.93 1.00 0.02 0.02) = 0.016% HB3 GLU- 56 - QD PHE 21 12.20 +/- 2.91 2.388% * 0.0581% (0.48 1.00 0.02 0.02) = 0.005% HG3 PRO 116 - QD PHE 21 12.57 +/- 4.25 1.724% * 0.0535% (0.44 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - QD PHE 21 15.83 +/- 3.84 0.614% * 0.1191% (0.99 1.00 0.02 0.02) = 0.002% HB VAL 13 - QD PHE 21 12.79 +/- 3.12 1.342% * 0.0491% (0.41 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - QD PHE 21 14.77 +/- 3.67 1.351% * 0.0332% (0.27 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QD PHE 21 14.68 +/- 2.57 0.562% * 0.0772% (0.64 1.00 0.02 0.02) = 0.001% HB VAL 122 - QD PHE 21 17.14 +/- 4.04 0.758% * 0.0407% (0.34 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - QD PHE 21 16.00 +/- 3.88 0.600% * 0.0369% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.66, 6.88, 131.76 ppm): 7 chemical-shift based assignments, quality = 0.637, support = 2.53, residual support = 6.91: HB3 ARG+ 22 - QD PHE 21 4.42 +/- 1.25 44.799% * 95.3247% (0.64 2.55 6.97) = 99.085% kept HB3 MET 97 - QD PHE 21 8.84 +/- 2.78 19.716% * 0.8302% (0.71 0.02 0.14) = 0.380% kept HG3 ARG+ 84 - QD PHE 21 15.82 +/- 4.98 10.567% * 1.0277% (0.88 0.02 0.02) = 0.252% kept HB VAL 99 - QD PHE 21 8.40 +/- 2.67 14.050% * 0.4077% (0.35 0.02 0.02) = 0.133% kept HD3 LYS+ 55 - QD PHE 21 12.71 +/- 3.48 7.443% * 0.4077% (0.35 0.02 0.02) = 0.070% HB2 HIS+ 8 - QD PHE 21 15.08 +/- 2.73 1.727% * 1.0277% (0.88 0.02 0.02) = 0.041% HB3 MET 126 - QD PHE 21 18.78 +/- 7.66 1.699% * 0.9743% (0.83 0.02 0.02) = 0.038% Distance limit 5.16 A violated in 0 structures by 0.04 A, kept. Peak 303 (0.94, 6.88, 131.84 ppm): 10 chemical-shift based assignments, quality = 0.875, support = 3.2, residual support = 22.6: QG2 ILE 29 - QD PHE 21 3.04 +/- 1.58 30.356% * 23.0476% (0.90 2.77 30.52) = 37.862% kept HG12 ILE 29 - QD PHE 21 4.17 +/- 1.21 16.683% * 33.2821% (0.97 3.72 30.52) = 30.048% kept HG LEU 74 - QD PHE 21 8.28 +/- 3.94 12.580% * 26.7320% (0.67 4.29 6.81) = 18.200% kept HG12 ILE 68 - QD PHE 21 5.17 +/- 2.28 15.991% * 15.5127% (0.90 1.86 4.64) = 13.424% kept QD1 LEU 17 - QD PHE 21 8.42 +/- 2.43 8.414% * 0.7488% (0.95 0.09 0.02) = 0.341% kept QG2 VAL 62 - QD PHE 21 8.68 +/- 2.95 8.896% * 0.1756% (0.95 0.02 0.02) = 0.085% QG2 VAL 99 - QD PHE 21 7.31 +/- 2.36 3.481% * 0.0903% (0.49 0.02 0.02) = 0.017% QG1 VAL 105 - QD PHE 21 10.90 +/- 2.44 1.193% * 0.1791% (0.97 0.02 0.02) = 0.012% QG2 VAL 73 - QD PHE 21 10.27 +/- 2.41 1.962% * 0.0832% (0.45 0.02 0.02) = 0.009% HG3 LYS+ 63 - QD PHE 21 13.65 +/- 3.59 0.444% * 0.1486% (0.80 0.02 0.02) = 0.004% Distance limit 4.34 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): 11 chemical-shift based assignments, quality = 0.729, support = 4.61, residual support = 32.9: T HB3 LYS+ 32 - QE PHE 34 3.84 +/- 1.49 28.281% * 44.4180% (0.90 10.00 5.36 33.56) = 45.293% kept T HB ILE 19 - QE PHE 34 3.60 +/- 1.48 30.813% * 32.2541% (0.65 10.00 4.02 31.62) = 35.834% kept T HD3 LYS+ 32 - QE PHE 34 4.19 +/- 1.46 22.867% * 22.8557% (0.46 10.00 3.94 33.56) = 18.845% kept T HD3 LYS+ 60 - QE PHE 34 13.42 +/- 3.00 1.152% * 0.2658% (0.54 10.00 0.02 0.02) = 0.011% HG LEU 17 - QE PHE 34 7.86 +/- 2.33 5.328% * 0.0304% (0.62 1.00 0.02 0.45) = 0.006% T HB3 LEU 90 - QE PHE 34 11.30 +/- 3.16 1.637% * 0.0929% (0.19 10.00 0.02 0.02) = 0.005% HB3 LEU 17 - QE PHE 34 8.08 +/- 1.90 4.349% * 0.0176% (0.36 1.00 0.02 0.45) = 0.003% HG3 LYS+ 60 - QE PHE 34 13.60 +/- 3.51 2.010% * 0.0341% (0.69 1.00 0.02 0.02) = 0.002% HB3 LEU 9 - QE PHE 34 13.42 +/- 5.82 2.745% * 0.0093% (0.19 1.00 0.02 0.02) = 0.001% HG3 LYS+ 110 - QE PHE 34 15.82 +/- 4.24 0.415% * 0.0117% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QE PHE 34 15.84 +/- 3.93 0.404% * 0.0105% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.614, support = 1.8, residual support = 4.6: T QG2 THR 38 - QE PHE 34 4.50 +/- 0.96 28.196% * 76.3365% (0.62 10.00 1.82 4.98) = 90.475% kept HD3 LYS+ 20 - QE PHE 34 7.97 +/- 1.68 7.378% * 10.3243% (0.78 1.00 1.95 1.44) = 3.202% kept QB ALA 42 - QE PHE 34 6.79 +/- 2.29 15.805% * 3.7520% (0.68 1.00 0.82 0.25) = 2.493% kept HB2 LYS+ 20 - QE PHE 34 6.92 +/- 1.23 11.401% * 4.9613% (0.39 1.00 1.86 1.44) = 2.378% kept HB3 LYS+ 20 - QE PHE 34 7.02 +/- 1.15 8.600% * 2.5154% (0.18 1.00 2.06 1.44) = 0.909% kept QG2 THR 39 - QE PHE 34 7.10 +/- 1.97 11.185% * 0.5083% (0.33 1.00 0.23 0.02) = 0.239% kept QB ALA 37 - QE PHE 34 8.35 +/- 1.33 3.786% * 0.9449% (0.62 1.00 0.23 0.02) = 0.150% kept HD3 LYS+ 44 - QE PHE 34 10.88 +/- 2.71 6.196% * 0.5450% (0.28 1.00 0.29 0.02) = 0.142% kept HG LEU 74 - QE PHE 34 10.27 +/- 1.94 3.448% * 0.0475% (0.35 1.00 0.02 0.02) = 0.007% HG2 LYS+ 78 - QE PHE 34 19.18 +/- 3.90 3.272% * 0.0273% (0.20 1.00 0.02 0.02) = 0.004% HG3 LYS+ 108 - QE PHE 34 16.18 +/- 3.06 0.734% * 0.0374% (0.28 1.00 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 318 (0.69, 7.34, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 5.05, residual support = 31.6: QD1 ILE 19 - QE PHE 34 2.92 +/- 0.90 38.707% * 60.7303% (0.89 5.66 31.62) = 66.753% kept HG12 ILE 19 - QE PHE 34 3.40 +/- 1.36 30.532% * 38.1999% (0.83 3.83 31.62) = 33.120% kept HB2 LEU 9 - QE PHE 34 13.36 +/- 5.61 9.091% * 0.1858% (0.77 0.02 0.02) = 0.048% QG2 ILE 48 - QE PHE 34 8.60 +/- 2.05 11.059% * 0.0914% (0.38 0.02 0.02) = 0.029% QG2 VAL 94 - QE PHE 34 7.11 +/- 2.53 4.854% * 0.2053% (0.85 0.02 0.02) = 0.028% HG LEU 67 - QE PHE 34 8.27 +/- 2.09 1.622% * 0.1930% (0.80 0.02 0.02) = 0.009% QG1 VAL 62 - QE PHE 34 10.15 +/- 2.90 2.231% * 0.0914% (0.38 0.02 0.02) = 0.006% HG2 PRO 59 - QE PHE 34 13.66 +/- 3.07 0.771% * 0.1858% (0.77 0.02 0.02) = 0.004% QG2 ILE 101 - QE PHE 34 10.03 +/- 1.86 1.132% * 0.1170% (0.49 0.02 0.02) = 0.004% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 320 (7.34, 7.04, 130.49 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 1.4, residual support = 0.611: QE PHE 34 - QE PHE 21 6.25 +/- 2.93 19.680% * 73.2046% (0.71 1.59 0.66) = 80.575% kept QD PHE 34 - QE PHE 21 7.55 +/- 3.08 12.318% * 17.0878% (0.32 0.83 0.66) = 11.773% kept HE22 GLN 102 - QE PHE 21 10.06 +/- 4.41 14.655% * 6.9415% (0.26 0.41 0.02) = 5.689% kept HZ2 TRP 51 - QE PHE 21 8.01 +/- 3.36 17.502% * 0.9218% (0.71 0.02 0.02) = 0.902% kept HZ PHE 34 - QE PHE 21 6.92 +/- 3.07 12.365% * 0.9218% (0.71 0.02 0.66) = 0.637% kept HN VAL 47 - QE PHE 21 8.06 +/- 2.71 12.215% * 0.3406% (0.26 0.02 0.02) = 0.233% kept HN ARG+ 84 - QE PHE 21 15.52 +/- 5.23 9.607% * 0.3068% (0.24 0.02 0.02) = 0.165% kept HE ARG+ 53 - QE PHE 21 13.46 +/- 3.06 1.657% * 0.2752% (0.21 0.02 0.02) = 0.026% Distance limit 5.14 A violated in 0 structures by 0.10 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 = 0.452, support = 2.01, residual support = 13.1: HG LEU 74 - QE PHE 21 9.40 +/- 3.97 6.290% * 33.6874% (0.62 3.04 6.81) = 25.232% kept QG2 ILE 29 - QE PHE 21 4.23 +/- 1.88 16.542% * 9.7609% (0.33 1.62 30.52) = 19.226% kept HG12 ILE 68 - QE PHE 21 5.80 +/- 3.06 12.446% * 10.0243% (0.33 1.67 4.64) = 14.856% kept HG13 ILE 68 - QE PHE 21 6.16 +/- 2.75 6.335% * 17.9020% (0.44 2.26 4.64) = 13.504% kept HG12 ILE 29 - QE PHE 21 5.65 +/- 1.28 8.670% * 12.8146% (0.44 1.62 30.52) = 13.229% kept QD1 LEU 67 - QE PHE 21 7.08 +/- 3.61 9.110% * 9.7856% (0.37 1.48 1.31) = 10.615% kept QD1 LEU 17 - QE PHE 21 8.81 +/- 2.84 10.041% * 1.2045% (0.78 0.09 0.02) = 1.440% kept QG2 VAL 73 - QE PHE 21 10.59 +/- 3.04 3.198% * 3.6207% (0.95 0.21 0.02) = 1.379% kept QG2 VAL 99 - QE PHE 21 8.04 +/- 2.63 3.562% * 0.3457% (0.96 0.02 0.02) = 0.147% kept QG2 VAL 62 - QE PHE 21 8.65 +/- 3.62 6.920% * 0.1450% (0.40 0.02 0.02) = 0.119% kept QG1 VAL 47 - QE PHE 21 6.71 +/- 2.49 7.641% * 0.1089% (0.30 0.02 0.02) = 0.099% QG2 VAL 105 - QE PHE 21 10.38 +/- 3.66 5.276% * 0.0981% (0.27 0.02 0.02) = 0.062% QG1 VAL 105 - QE PHE 21 11.39 +/- 3.11 1.794% * 0.2695% (0.75 0.02 0.02) = 0.058% QG2 VAL 87 - QE PHE 21 12.19 +/- 4.16 1.697% * 0.1450% (0.40 0.02 0.02) = 0.029% HG3 LYS+ 63 - QE PHE 21 13.72 +/- 4.48 0.479% * 0.0879% (0.24 0.02 0.02) = 0.005% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 323 (6.89, 7.04, 130.37 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 2.92, residual support = 24.5: O QD PHE 21 - QE PHE 21 2.23 +/- 0.00 94.917% * 99.8255% (0.97 10.0 2.92 24.54) = 99.995% kept HD22 ASN 15 - QE PHE 21 12.92 +/- 4.41 4.736% * 0.0841% (0.82 1.0 0.02 0.02) = 0.004% HD21 ASN 119 - QE PHE 21 16.56 +/- 3.58 0.347% * 0.0903% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.768, support = 4.26, residual support = 33.2: T HB3 LYS+ 32 - HZ PHE 34 5.25 +/- 1.76 24.197% * 44.9566% (0.93 10.00 5.32 33.56) = 41.708% kept T HD3 LYS+ 32 - HZ PHE 34 5.37 +/- 2.00 26.471% * 38.9101% (0.81 10.00 4.16 33.56) = 39.493% kept T HB ILE 19 - HZ PHE 34 4.65 +/- 2.04 30.822% * 15.8901% (0.33 10.00 2.14 31.62) = 18.779% kept HB3 LEU 17 - HZ PHE 34 9.18 +/- 2.13 6.466% * 0.0338% (0.70 1.00 0.02 0.45) = 0.008% T HD3 LYS+ 60 - HZ PHE 34 14.84 +/- 3.14 1.217% * 0.1162% (0.24 10.00 0.02 0.02) = 0.005% HG LEU 17 - HZ PHE 34 9.00 +/- 2.54 7.250% * 0.0144% (0.30 1.00 0.02 0.45) = 0.004% HG3 LYS+ 60 - HZ PHE 34 15.08 +/- 3.80 1.568% * 0.0175% (0.36 1.00 0.02 0.02) = 0.001% HG3 LYS+ 110 - HZ PHE 34 17.48 +/- 4.77 0.569% * 0.0264% (0.55 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HZ PHE 34 17.55 +/- 4.39 0.520% * 0.0245% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HZ PHE 34 20.92 +/- 4.52 0.920% * 0.0104% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 333 (1.32, 7.33, 128.67 ppm): 7 chemical-shift based assignments, quality = 0.868, support = 1.09, residual support = 1.95: T QB ALA 103 - HZ PHE 34 7.59 +/- 3.54 29.583% * 97.3869% (0.88 10.00 1.09 1.96) = 98.354% kept HG3 LYS+ 20 - HZ PHE 34 7.59 +/- 2.25 22.335% * 1.4275% (0.15 1.00 0.96 1.44) = 1.089% kept HB2 LEU 17 - HZ PHE 34 8.59 +/- 2.59 17.357% * 0.5710% (0.33 1.00 0.17 0.45) = 0.338% kept QG2 THR 46 - HZ PHE 34 10.26 +/- 3.57 14.728% * 0.3478% (0.36 1.00 0.10 0.02) = 0.175% kept HG LEU 74 - HZ PHE 34 11.01 +/- 2.33 4.614% * 0.1269% (0.63 1.00 0.02 0.02) = 0.020% QB ALA 11 - HZ PHE 34 13.76 +/- 3.43 4.263% * 0.1017% (0.50 1.00 0.02 0.02) = 0.015% HB2 LYS+ 55 - HZ PHE 34 16.15 +/- 4.19 7.120% * 0.0382% (0.19 1.00 0.02 0.02) = 0.009% Distance limit 4.64 A violated in 0 structures by 0.17 A, kept. Peak 334 (9.49, 7.15, 128.31 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 1.77, residual support = 60.9: * O HE1 TRP 51 - HD1 TRP 51 2.64 +/- 0.00 98.699% * 99.8485% (0.87 10.0 1.77 60.87) = 99.999% kept HN ALA 70 - HD1 TRP 51 18.32 +/- 3.05 0.447% * 0.1287% (0.99 1.0 0.02 0.02) = 0.001% HN HIS+ 98 - HD1 TRP 51 16.67 +/- 4.35 0.854% * 0.0227% (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 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): 3 chemical-shift based assignments, quality = 0.67, support = 2.85, residual support = 60.5: O HB2 TRP 51 - HD1 TRP 51 3.24 +/- 0.43 80.923% * 97.1568% (0.67 10.0 2.86 60.87) = 99.389% kept HA1 GLY 58 - HD1 TRP 51 7.84 +/- 2.81 17.372% * 2.7744% (0.41 1.0 0.93 4.06) = 0.609% kept HB3 HIS+ 8 - HD1 TRP 51 18.71 +/- 6.30 1.705% * 0.0688% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 342 (1.79, 7.15, 128.34 ppm): 15 chemical-shift based assignments, quality = 0.686, support = 1.08, residual support = 1.55: HB3 ARG+ 53 - HD1 TRP 51 4.87 +/- 3.02 34.921% * 80.3027% (0.68 1.11 1.60) = 96.804% kept HB3 LYS+ 63 - HD1 TRP 51 15.21 +/- 3.50 7.423% * 2.0567% (0.97 0.02 0.02) = 0.527% kept HB3 GLU- 18 - HD1 TRP 51 17.10 +/- 4.05 9.397% * 1.4413% (0.68 0.02 0.02) = 0.468% kept HB3 LYS+ 117 - HD1 TRP 51 21.08 +/- 5.63 6.907% * 1.6802% (0.80 0.02 0.02) = 0.401% kept HG2 PRO 31 - HD1 TRP 51 14.21 +/- 2.39 4.229% * 2.0936% (0.99 0.02 0.02) = 0.306% kept HB3 HIS+ 7 - HD1 TRP 51 19.09 +/- 7.30 4.523% * 1.8818% (0.89 0.02 0.02) = 0.294% kept HB2 LYS+ 117 - HD1 TRP 51 20.84 +/- 5.72 4.529% * 1.8201% (0.86 0.02 0.02) = 0.285% kept HB3 LYS+ 44 - HD1 TRP 51 14.78 +/- 2.88 4.595% * 1.4413% (0.68 0.02 0.02) = 0.229% kept HB3 PRO 116 - HD1 TRP 51 19.77 +/- 4.82 2.423% * 2.0797% (0.98 0.02 0.02) = 0.174% kept HB3 LYS+ 108 - HD1 TRP 51 24.45 +/- 6.41 2.441% * 1.7526% (0.83 0.02 0.02) = 0.148% kept HB2 GLU- 109 - HD1 TRP 51 23.07 +/- 6.80 7.816% * 0.5232% (0.25 0.02 0.02) = 0.141% kept HB3 LYS+ 113 - HD1 TRP 51 21.66 +/- 7.27 1.793% * 1.8201% (0.86 0.02 0.02) = 0.113% kept HB2 HIS+ 7 - HD1 TRP 51 18.53 +/- 6.90 4.360% * 0.3238% (0.15 0.02 0.02) = 0.049% HB2 ARG+ 84 - HD1 TRP 51 21.40 +/- 5.91 2.984% * 0.4152% (0.20 0.02 0.02) = 0.043% HD3 LYS+ 72 - HD1 TRP 51 19.63 +/- 3.65 1.659% * 0.3675% (0.17 0.02 0.02) = 0.021% Distance limit 5.16 A violated in 3 structures by 0.56 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 = 1.76, residual support = 60.9: * O HZ2 TRP 51 - HH2 TRP 51 2.52 +/- 0.00 87.966% * 99.5757% (0.99 10.0 1.76 60.87) = 99.987% kept HZ PHE 34 - HH2 TRP 51 12.11 +/- 3.28 3.296% * 0.1130% (0.99 1.0 0.02 0.02) = 0.004% QE PHE 34 - HH2 TRP 51 11.46 +/- 2.76 3.186% * 0.1130% (0.99 1.0 0.02 0.02) = 0.004% HN VAL 47 - HH2 TRP 51 11.26 +/- 3.10 3.507% * 0.0646% (0.56 1.0 0.02 4.64) = 0.003% QD PHE 34 - HH2 TRP 51 13.12 +/- 2.69 1.488% * 0.0738% (0.64 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HH2 TRP 51 18.17 +/- 4.36 0.558% * 0.0600% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 351 (6.74, 7.20, 125.26 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 2.0, residual support = 60.9: * O HZ3 TRP 51 - HH2 TRP 51 2.44 +/- 0.00 99.327% * 99.9200% (0.99 10.0 2.00 60.87) = 99.999% kept QE TYR 83 - HH2 TRP 51 14.17 +/- 2.46 0.673% * 0.0800% (0.79 1.0 0.02 0.02) = 0.001% Distance limit 4.52 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 = 0.876, support = 4.91, residual support = 32.4: T QD1 LEU 23 - HH2 TRP 51 2.33 +/- 0.70 96.761% * 97.4627% (0.88 10.00 4.92 32.45) = 99.913% kept T QD1 ILE 101 - HH2 TRP 51 10.72 +/- 3.00 3.239% * 2.5373% (0.26 10.00 0.17 0.02) = 0.087% Distance limit 5.09 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 = 3.66, residual support = 60.9: HE3 TRP 51 - HN TRP 51 3.32 +/- 1.03 62.905% * 37.8398% (0.25 1.0 4.53 60.87) = 50.795% kept O HE3 TRP 51 - HH2 TRP 51 4.34 +/- 0.00 37.095% * 62.1602% (0.09 10.0 2.77 60.87) = 49.205% kept Distance limit 4.78 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): 3 chemical-shift based assignments, quality = 0.284, support = 0.02, residual support = 0.02: HE22 GLN 102 - HN VAL 47 14.26 +/- 4.19 31.030% * 45.7267% (0.31 0.02 0.02) = 48.142% kept HE ARG+ 53 - HN VAL 47 14.36 +/- 2.90 25.830% * 46.9625% (0.32 0.02 0.02) = 41.157% kept HN GLU- 64 - HN VAL 47 11.34 +/- 1.65 43.140% * 7.3108% (0.05 0.02 0.02) = 10.701% kept Distance limit 4.17 A violated in 20 structures by 5.59 A, eliminated. Peak unassigned. Peak 362 (7.37, 7.28, 122.66 ppm): 3 chemical-shift based assignments, quality = 0.0315, support = 0.02, residual support = 0.02: HE22 GLN 102 - HN VAL 47 14.26 +/- 4.19 31.030% * 44.2512% (0.03 0.02 0.02) = 46.119% kept HE ARG+ 53 - HN VAL 47 14.36 +/- 2.90 25.830% * 46.2622% (0.04 0.02 0.02) = 40.135% kept HN GLU- 64 - HN VAL 47 11.34 +/- 1.65 43.140% * 9.4866% (0.01 0.02 0.02) = 13.746% kept Distance limit 4.77 A violated in 20 structures by 4.99 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 = 2.63, residual support = 60.9: O HZ3 TRP 51 - HE3 TRP 51 2.49 +/- 0.00 99.434% * 99.7968% (0.36 10.0 2.63 60.87) = 99.999% kept QE TYR 83 - HE3 TRP 51 15.50 +/- 2.85 0.566% * 0.2032% (0.74 1.0 0.02 0.02) = 0.001% Distance limit 4.92 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 = 0.794, support = 1.84, residual support = 4.59: QG2 VAL 47 - HE3 TRP 51 7.24 +/- 3.20 20.893% * 45.4592% (0.78 1.83 4.64) = 52.188% kept QG1 VAL 47 - HE3 TRP 51 7.52 +/- 3.05 17.221% * 49.4790% (0.82 1.90 4.64) = 46.822% kept QD1 LEU 67 - HE3 TRP 51 11.15 +/- 2.86 6.924% * 0.4754% (0.75 0.02 0.02) = 0.181% kept QG2 VAL 105 - HE3 TRP 51 14.35 +/- 3.40 4.920% * 0.5396% (0.85 0.02 0.02) = 0.146% kept QG2 VAL 87 - HE3 TRP 51 15.28 +/- 3.88 4.667% * 0.4518% (0.71 0.02 0.02) = 0.116% kept HG13 ILE 68 - HE3 TRP 51 12.49 +/- 2.27 3.763% * 0.4273% (0.67 0.02 0.02) = 0.088% HG LEU 74 - HE3 TRP 51 13.77 +/- 2.56 3.888% * 0.3336% (0.52 0.02 0.02) = 0.071% QG2 ILE 100 - HE3 TRP 51 10.53 +/- 2.39 10.528% * 0.1231% (0.19 0.02 0.02) = 0.071% QG1 VAL 40 - HE3 TRP 51 15.31 +/- 2.76 2.169% * 0.4518% (0.71 0.02 0.02) = 0.054% QG2 VAL 99 - HE3 TRP 51 11.32 +/- 3.37 9.919% * 0.0960% (0.15 0.02 0.02) = 0.052% QG1 VAL 80 - HE3 TRP 51 18.51 +/- 3.08 1.462% * 0.6166% (0.97 0.02 0.02) = 0.050% QG1 VAL 122 - HE3 TRP 51 19.39 +/- 4.95 1.526% * 0.5743% (0.90 0.02 0.02) = 0.048% QD1 LEU 90 - HE3 TRP 51 14.80 +/- 3.98 6.873% * 0.1090% (0.17 0.02 0.02) = 0.041% QG2 VAL 125 - HE3 TRP 51 21.77 +/- 6.03 1.232% * 0.4754% (0.75 0.02 0.02) = 0.032% QG2 VAL 122 - HE3 TRP 51 19.58 +/- 4.88 1.650% * 0.2789% (0.44 0.02 0.02) = 0.025% QG2 VAL 73 - HE3 TRP 51 15.99 +/- 2.40 2.365% * 0.1090% (0.17 0.02 0.02) = 0.014% Distance limit 4.68 A violated in 9 structures by 1.72 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): 11 chemical-shift based assignments, quality = 0.633, support = 1.86, residual support = 11.1: HB2 ASP- 82 - QE TYR 83 6.67 +/- 1.76 9.349% * 56.8727% (0.86 2.45 23.59) = 44.998% kept HB3 GLU- 75 - QE TYR 83 4.81 +/- 1.63 21.861% * 17.8903% (0.41 1.62 0.42) = 33.100% kept HB3 LYS+ 78 - QE TYR 83 7.79 +/- 2.09 10.934% * 14.2007% (0.33 1.61 2.46) = 13.140% kept HG2 GLN 102 - QE TYR 83 7.34 +/- 2.70 8.668% * 5.5538% (0.89 0.23 0.02) = 4.074% kept HG2 PRO 104 - QE TYR 83 6.73 +/- 2.32 12.964% * 1.8920% (0.89 0.08 0.02) = 2.076% kept HB3 PRO 104 - QE TYR 83 7.42 +/- 2.70 11.412% * 1.4883% (0.70 0.08 0.02) = 1.437% kept HG3 GLN 102 - QE TYR 83 7.36 +/- 2.65 10.790% * 0.9283% (0.15 0.23 0.02) = 0.848% kept HG3 GLN 16 - QE TYR 83 13.41 +/- 3.64 3.029% * 0.5180% (0.96 0.02 0.02) = 0.133% kept HG2 GLN 16 - QE TYR 83 13.20 +/- 3.40 3.481% * 0.3959% (0.73 0.02 0.02) = 0.117% kept HG2 MET 126 - QE TYR 83 15.80 +/- 6.57 5.896% * 0.1153% (0.21 0.02 0.02) = 0.058% HA1 GLY 58 - QE TYR 83 14.74 +/- 3.50 1.616% * 0.1448% (0.27 0.02 0.02) = 0.020% Distance limit 5.01 A violated in 0 structures by 0.01 A, kept. Peak 475 (7.06, 6.73, 118.61 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.7, residual support = 70.4: * O QD TYR 83 - QE TYR 83 2.26 +/- 0.00 80.154% * 99.8728% (0.87 10.0 2.70 70.42) = 99.989% kept QE PHE 21 - QE TYR 83 10.98 +/- 4.23 17.074% * 0.0380% (0.33 1.0 0.02 0.02) = 0.008% HE21 GLN 16 - QE TYR 83 14.12 +/- 4.10 2.771% * 0.0892% (0.77 1.0 0.02 0.02) = 0.003% Distance limit 3.78 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 = 0.02, residual support = 2.34: T HB2 LYS+ 78 - QE TYR 83 6.93 +/- 2.12 63.194% * 84.5056% (0.85 10.00 0.02 2.46) = 94.728% kept HB3 ASP- 28 - QE TYR 83 11.90 +/- 3.13 22.684% * 9.1544% (0.92 1.00 0.02 0.02) = 3.684% kept HA1 GLY 58 - QE TYR 83 14.74 +/- 3.50 14.122% * 6.3400% (0.63 1.00 0.02 0.02) = 1.588% kept Distance limit 4.77 A violated in 15 structures by 2.04 A, eliminated. Peak unassigned. Peak 480 (0.90, 6.73, 118.58 ppm): 14 chemical-shift based assignments, quality = 0.544, support = 2.95, residual support = 16.6: HG LEU 74 - QE TYR 83 4.40 +/- 0.99 19.225% * 47.3433% (0.52 4.25 27.68) = 56.683% kept QG2 VAL 73 - QE TYR 83 4.93 +/- 2.06 20.144% * 14.8686% (0.35 1.98 0.98) = 18.652% kept QG1 VAL 80 - QE TYR 83 4.43 +/- 1.72 22.345% * 11.4712% (0.78 0.69 4.57) = 15.963% kept QG1 VAL 122 - QE TYR 83 9.99 +/- 4.30 7.282% * 12.6599% (0.64 0.92 0.29) = 5.741% kept QG2 VAL 105 - QE TYR 83 7.22 +/- 3.01 10.061% * 1.6512% (0.94 0.08 0.02) = 1.035% kept QG2 VAL 87 - QE TYR 83 9.52 +/- 1.71 2.476% * 6.4545% (0.89 0.34 0.02) = 0.995% kept QG2 VAL 122 - QE TYR 83 10.42 +/- 3.72 3.060% * 3.6754% (0.21 0.82 0.29) = 0.700% kept QG2 VAL 99 - QE TYR 83 8.19 +/- 2.35 6.617% * 0.1367% (0.32 0.02 0.02) = 0.056% QG1 VAL 47 - QE TYR 83 12.37 +/- 3.81 2.235% * 0.3972% (0.93 0.02 0.02) = 0.055% QD1 LEU 67 - QE TYR 83 11.76 +/- 3.68 2.024% * 0.3867% (0.91 0.02 0.02) = 0.049% HG13 ILE 68 - QE TYR 83 11.21 +/- 2.47 1.413% * 0.3699% (0.87 0.02 0.02) = 0.033% QG2 VAL 47 - QE TYR 83 12.64 +/- 3.34 1.271% * 0.2108% (0.49 0.02 0.02) = 0.017% QG2 VAL 125 - QE TYR 83 12.90 +/- 4.34 0.997% * 0.1950% (0.46 0.02 0.02) = 0.012% QG1 VAL 40 - QE TYR 83 14.44 +/- 3.29 0.852% * 0.1796% (0.42 0.02 0.02) = 0.010% Distance limit 4.54 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 = 0.962, support = 1.79, residual support = 60.9: * O HH2 TRP 51 - HZ2 TRP 51 2.52 +/- 0.00 77.974% * 84.4104% (0.96 10.0 1.76 60.87) = 98.366% kept HN TRP 51 - HZ2 TRP 51 6.13 +/- 1.21 7.012% * 15.5646% (0.87 1.0 3.62 60.87) = 1.631% kept HH2 TRP 51 - HN ILE 48 9.80 +/- 3.08 10.069% * 0.0132% (0.13 1.0 0.02 2.32) = 0.002% HN TRP 51 - HN ILE 48 7.45 +/- 1.70 4.946% * 0.0118% (0.12 1.0 0.02 2.32) = 0.001% Distance limit 4.06 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 2.78 +/- 0.63 71.030% * 99.7636% (0.52 2.81 49.84) = 99.903% kept HA ILE 68 - QD PHE 34 5.79 +/- 2.52 28.970% * 0.2364% (0.17 0.02 0.02) = 0.097% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 518 (7.04, 6.85, 129.44 ppm): 3 chemical-shift based assignments, quality = 0.971, support = 1.0, residual support = 24.5: * O QE PHE 21 - HZ PHE 21 2.18 +/- 0.00 88.760% * 99.7639% (0.97 10.0 1.00 24.54) = 99.986% kept QD TYR 83 - HZ PHE 21 13.80 +/- 4.84 8.695% * 0.1059% (0.52 1.0 0.02 0.02) = 0.010% HE21 GLN 16 - HZ PHE 21 12.39 +/- 4.06 2.545% * 0.1302% (0.63 1.0 0.02 0.02) = 0.004% Distance limit 4.93 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 = 2.7, residual support = 70.4: * O QE TYR 83 - QD TYR 83 2.26 +/- 0.00 99.530% * 99.8807% (0.81 10.0 2.70 70.42) = 99.999% kept HZ3 TRP 51 - QD TYR 83 14.80 +/- 2.85 0.470% * 0.1193% (0.97 1.0 0.02 0.02) = 0.001% Distance limit 3.74 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 = 0.365, support = 0.02, residual support = 0.02: HB3 ASN 76 - QD TYR 83 5.73 +/- 1.91 52.263% * 18.2215% (0.37 0.02 0.02) = 54.408% kept HB2 PHE 21 - QD TYR 83 13.03 +/- 3.60 15.323% * 17.2752% (0.35 0.02 0.02) = 15.123% kept HE2 LYS+ 117 - QD TYR 83 13.90 +/- 5.03 13.226% * 19.0920% (0.39 0.02 0.02) = 14.427% kept HE3 LYS+ 113 - QD TYR 83 15.83 +/- 3.03 7.528% * 19.2197% (0.39 0.02 0.02) = 8.267% kept HA1 GLY 58 - QD TYR 83 15.30 +/- 3.68 8.605% * 10.1022% (0.21 0.02 0.02) = 4.966% kept HE3 LYS+ 55 - QD TYR 83 18.97 +/- 4.72 3.055% * 16.0894% (0.33 0.02 0.02) = 2.808% kept Distance limit 4.94 A violated in 6 structures by 1.04 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 523 (3.86, 7.32, 133.43 ppm): 11 chemical-shift based assignments, quality = 0.784, support = 0.403, residual support = 0.0921: HA ASN 89 - QD PHE 34 10.82 +/- 3.19 12.800% * 53.6074% (0.89 1.00 0.59 0.15) = 53.903% kept HA LYS+ 44 - QD PHE 34 9.21 +/- 2.21 19.121% * 16.8995% (0.61 1.00 0.27 0.02) = 25.383% kept HA VAL 87 - QD PHE 34 14.26 +/- 4.85 9.314% * 12.9389% (0.91 1.00 0.14 0.02) = 9.467% kept T HA ILE 48 - QD PHE 34 11.66 +/- 2.29 9.535% * 9.3102% (0.46 10.00 0.02 0.02) = 6.974% kept HB3 SER 88 - QD PHE 34 11.48 +/- 3.62 11.889% * 1.9707% (0.97 1.00 0.02 0.02) = 1.841% kept HD3 PRO 86 - QD PHE 34 13.71 +/- 3.83 6.411% * 1.7440% (0.86 1.00 0.02 0.02) = 0.878% kept HB2 SER 85 - QD PHE 34 14.37 +/- 3.83 4.970% * 1.3006% (0.64 1.00 0.02 0.02) = 0.508% kept HA VAL 13 - QD PHE 34 13.12 +/- 2.91 10.554% * 0.3521% (0.17 1.00 0.02 0.02) = 0.292% kept HA VAL 125 - QD PHE 34 20.45 +/- 6.92 4.779% * 0.7546% (0.37 1.00 0.02 0.02) = 0.283% kept HD2 PRO 116 - QD PHE 34 14.81 +/- 4.24 5.621% * 0.6206% (0.30 1.00 0.02 0.02) = 0.274% kept HD2 PRO 86 - QD PHE 34 14.54 +/- 3.70 5.006% * 0.5013% (0.25 1.00 0.02 0.02) = 0.197% kept Distance limit 5.40 A violated in 12 structures by 1.75 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 524 (8.75, 7.32, 133.43 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 4.32, residual support = 49.8: * HN PHE 34 - QD PHE 34 2.76 +/- 0.69 92.943% * 98.3651% (0.64 4.33 49.84) = 99.957% kept HN VAL 62 - QD PHE 34 12.27 +/- 2.77 3.323% * 0.5872% (0.82 0.02 0.02) = 0.021% HN ILE 101 - QD PHE 34 12.56 +/- 1.91 2.008% * 0.5373% (0.75 0.02 0.02) = 0.012% HN GLU- 56 - QD PHE 34 15.62 +/- 3.34 1.726% * 0.5105% (0.72 0.02 0.02) = 0.010% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 525 (3.69, 7.15, 128.34 ppm): 6 chemical-shift based assignments, quality = 0.916, support = 2.39, residual support = 8.72: HD2 PRO 52 - HD1 TRP 51 4.80 +/- 1.12 40.064% * 58.4738% (0.97 2.82 10.30) = 74.875% kept HA ILE 48 - HD1 TRP 51 8.35 +/- 2.67 17.641% * 21.0342% (0.98 1.01 2.32) = 11.859% kept HB2 HIS+ 4 - HD1 TRP 51 16.78 +/-11.05 23.216% * 15.8137% (0.55 1.34 6.27) = 11.734% kept HA ASN 89 - HD1 TRP 51 16.64 +/- 4.51 11.403% * 3.9840% (0.69 0.27 0.02) = 1.452% kept HA SER 27 - HD1 TRP 51 10.62 +/- 3.02 7.170% * 0.3195% (0.75 0.02 0.02) = 0.073% HA LYS+ 81 - HD1 TRP 51 23.44 +/- 5.51 0.506% * 0.3749% (0.88 0.02 0.02) = 0.006% Distance limit 5.45 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 = 1.64, residual support = 60.9: * O HE1 TRP 51 - HZ2 TRP 51 2.85 +/- 0.00 90.152% * 99.8560% (0.98 10.0 1.64 60.87) = 99.997% kept HE1 TRP 51 - HN ILE 48 10.33 +/- 2.74 6.966% * 0.0170% (0.14 1.0 0.02 2.32) = 0.001% HN ALA 70 - HZ2 TRP 51 16.64 +/- 2.97 0.664% * 0.1114% (0.90 1.0 0.02 0.02) = 0.001% HN ALA 70 - HN ILE 48 12.06 +/- 2.74 2.217% * 0.0156% (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 527 (1.96, 7.33, 114.77 ppm): 20 chemical-shift based assignments, quality = 0.501, support = 0.681, residual support = 3.68: HB3 LYS+ 55 - HZ2 TRP 51 9.25 +/- 2.10 13.913% * 73.1992% (0.49 0.75 4.07) = 90.509% kept HB VAL 13 - HZ2 TRP 51 14.73 +/- 5.07 5.914% * 3.4786% (0.87 0.02 0.02) = 1.828% kept HG3 PRO 31 - HZ2 TRP 51 11.86 +/- 2.38 7.553% * 2.1099% (0.53 0.02 0.02) = 1.416% kept HG3 PRO 104 - HZ2 TRP 51 14.33 +/- 3.91 4.454% * 3.4786% (0.87 0.02 0.02) = 1.377% kept HG3 PRO 116 - HZ2 TRP 51 16.76 +/- 5.63 3.947% * 3.3496% (0.83 0.02 0.02) = 1.175% kept HB3 GLU- 109 - HZ2 TRP 51 20.24 +/- 5.82 2.623% * 3.7935% (0.94 0.02 0.02) = 0.884% kept HB2 GLU- 75 - HZ2 TRP 51 16.67 +/- 3.25 4.734% * 1.2377% (0.31 0.02 0.02) = 0.521% kept HB VAL 122 - HZ2 TRP 51 22.47 +/- 5.41 1.190% * 3.7019% (0.92 0.02 0.02) = 0.391% kept HG3 PRO 31 - HN ILE 48 8.96 +/- 2.04 14.641% * 0.2950% (0.07 0.02 0.02) = 0.384% kept HG2 PRO 112 - HZ2 TRP 51 19.10 +/- 6.91 6.747% * 0.6188% (0.15 0.02 0.02) = 0.371% kept HB3 LYS+ 55 - HN ILE 48 10.89 +/- 3.07 10.920% * 0.2729% (0.07 0.02 0.02) = 0.265% kept HB VAL 122 - HN ILE 48 21.47 +/- 5.51 3.564% * 0.5176% (0.13 0.02 0.02) = 0.164% kept HB VAL 13 - HN ILE 48 18.24 +/- 3.66 3.755% * 0.4864% (0.12 0.02 0.02) = 0.162% kept HG3 PRO 104 - HN ILE 48 14.82 +/- 1.94 2.953% * 0.4864% (0.12 0.02 0.02) = 0.128% kept HB2 LYS+ 108 - HZ2 TRP 51 22.26 +/- 4.79 0.892% * 1.5051% (0.37 0.02 0.02) = 0.119% kept HG3 PRO 116 - HN ILE 48 17.12 +/- 3.12 2.452% * 0.4684% (0.12 0.02 0.02) = 0.102% kept HB3 GLU- 109 - HN ILE 48 20.58 +/- 4.42 1.593% * 0.5304% (0.13 0.02 0.02) = 0.075% HB2 LYS+ 108 - HN ILE 48 22.46 +/- 4.31 3.897% * 0.2105% (0.05 0.02 0.02) = 0.073% HB2 GLU- 75 - HN ILE 48 17.24 +/- 3.89 2.943% * 0.1731% (0.04 0.02 0.02) = 0.045% HG2 PRO 112 - HN ILE 48 20.33 +/- 4.51 1.314% * 0.0865% (0.02 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 6 structures by 0.96 A, kept. Peak 528 (0.58, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 3.24, residual support = 32.4: QD1 LEU 23 - HZ2 TRP 51 3.32 +/- 0.80 74.707% * 99.5546% (0.80 3.24 32.45) = 99.956% kept QD1 ILE 101 - HZ2 TRP 51 11.24 +/- 3.10 5.259% * 0.3154% (0.41 0.02 0.02) = 0.022% QD1 LEU 23 - HN ILE 48 7.69 +/- 1.46 16.816% * 0.0859% (0.11 0.02 0.02) = 0.019% QD1 ILE 101 - HN ILE 48 11.46 +/- 2.30 3.218% * 0.0441% (0.06 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.39, 7.15, 128.34 ppm): 13 chemical-shift based assignments, quality = 0.91, support = 2.85, residual support = 59.0: * HA TRP 51 - HD1 TRP 51 4.26 +/- 0.53 37.899% * 87.2676% (0.92 2.93 60.87) = 96.877% kept HA ASN 89 - HD1 TRP 51 16.64 +/- 4.51 7.791% * 6.4028% (0.74 0.27 0.02) = 1.461% kept HB3 HIS+ 4 - HD1 TRP 51 17.24 +/-10.60 15.679% * 2.8304% (0.33 0.26 6.27) = 1.300% kept HA ASN 57 - HD1 TRP 51 9.23 +/- 2.13 6.688% * 0.4811% (0.75 0.02 0.02) = 0.094% HA SER 88 - HD1 TRP 51 17.90 +/- 5.36 4.914% * 0.6075% (0.94 0.02 0.02) = 0.087% HA LYS+ 60 - HD1 TRP 51 11.60 +/- 3.28 5.215% * 0.4072% (0.63 0.02 0.02) = 0.062% HA THR 24 - HD1 TRP 51 10.71 +/- 2.35 9.766% * 0.1750% (0.27 0.02 0.02) = 0.050% HA2 GLY 26 - HD1 TRP 51 9.21 +/- 2.74 7.369% * 0.1570% (0.24 0.02 0.02) = 0.034% HA VAL 73 - HD1 TRP 51 18.73 +/- 2.90 0.554% * 0.6159% (0.96 0.02 0.02) = 0.010% HA HIS+ 14 - HD1 TRP 51 18.13 +/- 6.72 1.655% * 0.1570% (0.24 0.02 0.02) = 0.008% HA THR 38 - HD1 TRP 51 20.28 +/- 4.47 0.752% * 0.3312% (0.51 0.02 0.02) = 0.007% HA ALA 37 - HD1 TRP 51 22.77 +/- 4.05 0.363% * 0.4571% (0.71 0.02 0.02) = 0.005% HA LYS+ 117 - HD1 TRP 51 20.86 +/- 5.95 1.356% * 0.1102% (0.17 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 530 (3.04, 7.49, 120.17 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 3.37, residual support = 60.7: O T HB2 TRP 51 - HE3 TRP 51 3.40 +/- 0.62 78.784% * 98.5348% (0.59 10.0 10.00 3.38 60.87) = 99.734% kept HA1 GLY 58 - HE3 TRP 51 7.79 +/- 2.61 14.637% * 1.3732% (0.41 1.0 1.00 0.41 4.06) = 0.258% kept HB3 HIS+ 8 - HE3 TRP 51 16.87 +/- 6.46 6.579% * 0.0920% (0.55 1.0 1.00 0.02 0.02) = 0.008% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.69, 7.49, 120.17 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 3.31, residual support = 6.77: HD2 PRO 52 - HE3 TRP 51 5.24 +/- 0.98 31.616% * 45.0551% (0.97 3.76 10.30) = 49.027% kept HA ILE 48 - HE3 TRP 51 7.12 +/- 2.99 27.663% * 39.0173% (0.98 3.23 2.32) = 37.148% kept HB2 HIS+ 4 - HE3 TRP 51 15.02 +/-11.00 29.995% * 13.1731% (0.55 1.93 6.27) = 13.599% kept HA ASN 89 - HE3 TRP 51 15.60 +/- 3.21 2.101% * 2.3530% (0.69 0.28 0.02) = 0.170% kept HA SER 27 - HE3 TRP 51 9.07 +/- 2.30 8.016% * 0.1847% (0.75 0.02 0.02) = 0.051% HA LYS+ 81 - HE3 TRP 51 22.54 +/- 4.73 0.609% * 0.2168% (0.88 0.02 0.02) = 0.005% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.40, 7.49, 120.17 ppm): 12 chemical-shift based assignments, quality = 0.517, support = 3.56, residual support = 59.8: HA TRP 51 - HE3 TRP 51 3.75 +/- 0.79 58.126% * 80.4693% (0.51 3.62 60.87) = 98.170% kept HA THR 24 - HE3 TRP 51 9.10 +/- 2.24 8.406% * 7.2734% (0.71 0.24 0.02) = 1.283% kept HA ASN 89 - HE3 TRP 51 15.60 +/- 3.21 1.566% * 8.6011% (0.72 0.28 0.02) = 0.283% kept HA HIS+ 14 - HE3 TRP 51 16.50 +/- 6.98 9.564% * 0.5807% (0.67 0.02 0.02) = 0.117% kept HA ASN 57 - HE3 TRP 51 10.06 +/- 2.31 10.021% * 0.2609% (0.30 0.02 0.02) = 0.055% HA SER 88 - HE3 TRP 51 16.74 +/- 4.36 2.148% * 0.7333% (0.85 0.02 0.02) = 0.033% HA LYS+ 60 - HE3 TRP 51 11.29 +/- 2.84 4.554% * 0.1882% (0.22 0.02 0.02) = 0.018% HA VAL 73 - HE3 TRP 51 17.24 +/- 2.83 0.912% * 0.8010% (0.93 0.02 0.02) = 0.015% HA LYS+ 66 - HE3 TRP 51 14.12 +/- 2.39 1.767% * 0.3790% (0.44 0.02 0.02) = 0.014% HA CYS 121 - HE3 TRP 51 21.58 +/- 5.02 0.688% * 0.3475% (0.40 0.02 0.02) = 0.005% HA THR 38 - HE3 TRP 51 18.91 +/- 4.35 1.608% * 0.1304% (0.15 0.02 0.02) = 0.004% HA ALA 37 - HE3 TRP 51 21.52 +/- 3.98 0.642% * 0.2350% (0.27 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): 8 chemical-shift based assignments, quality = 0.736, support = 0.694, residual support = 0.247: HN VAL 122 - QE TYR 83 10.88 +/- 4.74 21.713% * 55.0289% (0.95 0.78 0.29) = 54.144% kept HN CYS 121 - QE TYR 83 10.31 +/- 4.24 22.939% * 23.6817% (0.43 0.74 0.28) = 24.616% kept HN SER 88 - QE TYR 83 9.20 +/- 1.97 25.711% * 17.4375% (0.55 0.43 0.10) = 20.316% kept HN LYS+ 110 - QE TYR 83 13.12 +/- 3.23 13.184% * 0.6415% (0.43 0.02 0.02) = 0.383% kept HN GLY 26 - QE TYR 83 15.32 +/- 3.41 8.008% * 0.5370% (0.36 0.02 0.02) = 0.195% kept HN HIS+ 3 - QE TYR 83 20.79 +/- 4.22 3.150% * 1.1951% (0.81 0.02 0.02) = 0.171% kept HN GLY 2 - QE TYR 83 21.78 +/- 4.60 2.593% * 1.1951% (0.81 0.02 0.02) = 0.140% kept HN HIS+ 5 - QE TYR 83 21.04 +/- 4.32 2.702% * 0.2832% (0.19 0.02 0.02) = 0.035% Distance limit 5.42 A violated in 11 structures by 1.74 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 = 0.536, support = 1.46, residual support = 13.1: HA LEU 74 - QE TYR 83 4.32 +/- 1.69 32.788% * 24.0995% (0.31 2.20 27.68) = 47.049% kept HA ASN 89 - QE TYR 83 7.93 +/- 2.29 12.191% * 30.1881% (0.89 0.97 0.02) = 21.913% kept HB3 SER 77 - QE TYR 83 6.78 +/- 2.17 16.536% * 15.8377% (0.81 0.56 0.12) = 15.594% kept HB3 CYS 121 - QE TYR 83 10.66 +/- 5.02 14.958% * 11.4118% (0.41 0.79 0.28) = 10.163% kept HA VAL 122 - QE TYR 83 11.78 +/- 4.81 4.897% * 16.4581% (0.52 0.90 0.29) = 4.799% kept HA ALA 93 - QE TYR 83 9.23 +/- 3.54 11.919% * 0.4666% (0.67 0.02 0.02) = 0.331% kept HA1 GLY 114 - QE TYR 83 12.03 +/- 2.62 1.990% * 0.6369% (0.91 0.02 0.02) = 0.075% HA LYS+ 44 - QE TYR 83 15.11 +/- 3.49 1.152% * 0.6165% (0.88 0.02 0.02) = 0.042% HB THR 96 - QE TYR 83 11.47 +/- 2.65 2.295% * 0.1787% (0.25 0.02 0.02) = 0.024% HA ILE 48 - QE TYR 83 14.55 +/- 3.69 1.273% * 0.1061% (0.15 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 547 (4.70, 6.73, 118.60 ppm): 7 chemical-shift based assignments, quality = 0.295, support = 1.86, residual support = 55.7: HA TYR 83 - QE TYR 83 5.01 +/- 0.52 42.683% * 62.0715% (0.28 2.11 70.42) = 79.075% kept HA ASN 89 - QE TYR 83 7.93 +/- 2.29 20.378% * 32.0797% (0.32 0.97 0.02) = 19.511% kept HA ASN 119 - QE TYR 83 11.56 +/- 4.20 12.462% * 1.3811% (0.67 0.02 0.02) = 0.514% kept HA GLN 16 - QE TYR 83 13.99 +/- 4.21 9.503% * 1.6498% (0.79 0.02 0.02) = 0.468% kept HA THR 61 - QE TYR 83 15.79 +/- 3.99 4.325% * 1.5887% (0.77 0.02 0.02) = 0.205% kept HA2 GLY 30 - QE TYR 83 12.94 +/- 3.56 7.560% * 0.8527% (0.41 0.02 0.02) = 0.192% kept HA PRO 31 - QE TYR 83 13.68 +/- 2.68 3.088% * 0.3764% (0.18 0.02 0.02) = 0.035% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 548 (0.46, 6.73, 118.58 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 4.29, residual support = 27.7: QD2 LEU 74 - QE TYR 83 3.52 +/- 1.10 83.183% * 99.0330% (0.72 4.29 27.68) = 99.901% kept QG2 ILE 68 - QE TYR 83 9.93 +/- 2.25 10.111% * 0.4835% (0.75 0.02 0.02) = 0.059% QD2 LEU 43 - QE TYR 83 12.30 +/- 3.12 6.706% * 0.4835% (0.75 0.02 0.02) = 0.039% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 549 (-0.05, 6.73, 118.58 ppm): 1 chemical-shift based assignment, quality = 0.682, support = 4.05, residual support = 27.7: T QD1 LEU 74 - QE TYR 83 3.61 +/- 0.96 100.000% *100.0000% (0.68 10.00 4.05 27.68) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 550 (2.32, 7.06, 133.69 ppm): 6 chemical-shift based assignments, quality = 0.662, support = 3.73, residual support = 70.4: O HB2 TYR 83 - QD TYR 83 2.49 +/- 0.16 90.856% * 99.5712% (0.66 10.0 3.73 70.42) = 99.989% kept HB3 PRO 86 - QD TYR 83 9.25 +/- 1.80 4.401% * 0.1437% (0.96 1.0 0.02 0.02) = 0.007% HB2 PRO 86 - QD TYR 83 9.60 +/- 1.75 2.690% * 0.0596% (0.40 1.0 0.02 0.02) = 0.002% HG3 GLU- 64 - QD TYR 83 18.13 +/- 5.40 1.111% * 0.1108% (0.74 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - QD TYR 83 15.30 +/- 3.68 0.703% * 0.0786% (0.52 1.0 0.02 0.02) = 0.001% HB2 HIS+ 3 - QD TYR 83 20.89 +/- 4.45 0.240% * 0.0361% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.68, 7.06, 133.69 ppm): 6 chemical-shift based assignments, quality = 0.374, support = 3.28, residual support = 14.2: HG3 ARG+ 84 - QD TYR 83 4.64 +/- 0.79 50.031% * 70.0721% (0.33 3.53 15.38) = 92.050% kept HD3 LYS+ 55 - QD TYR 83 17.93 +/- 5.02 9.572% * 23.5067% (0.93 0.42 0.02) = 5.908% kept HB3 MET 126 - QD TYR 83 15.36 +/- 6.11 12.413% * 4.6974% (0.77 0.10 0.02) = 1.531% kept HB VAL 99 - QD TYR 83 10.31 +/- 3.02 14.576% * 1.1231% (0.93 0.02 0.02) = 0.430% kept HB3 MET 97 - QD TYR 83 10.30 +/- 3.13 11.529% * 0.2038% (0.17 0.02 0.02) = 0.062% HB2 HIS+ 8 - QD TYR 83 19.96 +/- 4.75 1.878% * 0.3970% (0.33 0.02 0.02) = 0.020% Distance limit 5.36 A violated in 0 structures by 0.01 A, kept. Peak 552 (0.90, 7.06, 133.69 ppm): 13 chemical-shift based assignments, quality = 0.592, support = 2.51, residual support = 13.0: HG LEU 74 - QD TYR 83 5.04 +/- 1.07 18.164% * 45.8436% (0.55 3.87 27.68) = 40.701% kept QG1 VAL 80 - QD TYR 83 3.97 +/- 1.28 29.878% * 22.0977% (0.66 1.54 4.57) = 32.271% kept QG2 VAL 73 - QD TYR 83 5.12 +/- 1.90 22.233% * 20.6048% (0.51 1.87 0.98) = 22.391% kept QG2 VAL 105 - QD TYR 83 7.33 +/- 2.64 10.037% * 8.9391% (0.95 0.44 0.02) = 4.385% kept QG2 VAL 99 - QD TYR 83 8.89 +/- 2.40 5.606% * 0.2034% (0.47 0.02 0.02) = 0.056% QG1 VAL 122 - QD TYR 83 10.20 +/- 4.19 5.128% * 0.2199% (0.51 0.02 0.29) = 0.055% QG2 VAL 87 - QD TYR 83 9.45 +/- 1.23 2.136% * 0.4170% (0.96 0.02 0.02) = 0.044% QG1 VAL 47 - QD TYR 83 12.81 +/- 3.47 1.547% * 0.4142% (0.96 0.02 0.02) = 0.031% QD1 LEU 67 - QD TYR 83 12.40 +/- 3.64 1.178% * 0.4179% (0.96 0.02 0.02) = 0.024% HG13 ILE 68 - QD TYR 83 11.77 +/- 2.19 1.044% * 0.4142% (0.96 0.02 0.02) = 0.021% QG2 VAL 125 - QD TYR 83 13.14 +/- 3.99 1.444% * 0.1425% (0.33 0.02 0.02) = 0.010% QG2 VAL 47 - QD TYR 83 13.06 +/- 3.09 1.099% * 0.1568% (0.36 0.02 0.02) = 0.008% QG1 VAL 40 - QD TYR 83 15.01 +/- 3.01 0.505% * 0.1290% (0.30 0.02 0.02) = 0.003% Distance limit 5.35 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 = 0.736, support = 3.51, residual support = 27.6: QD2 LEU 74 - QD TYR 83 4.05 +/- 1.23 78.499% * 98.8226% (0.74 3.52 27.68) = 99.837% kept QG2 ILE 68 - QD TYR 83 10.37 +/- 2.03 12.869% * 0.5887% (0.77 0.02 0.02) = 0.098% QD2 LEU 43 - QD TYR 83 12.89 +/- 2.87 8.633% * 0.5887% (0.77 0.02 0.02) = 0.065% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 554 (-0.05, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.7, support = 3.92, residual support = 27.7: T QD1 LEU 74 - QD TYR 83 3.76 +/- 1.02 100.000% *100.0000% (0.70 10.00 3.92 27.68) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 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 = 60.7: O HZ3 TRP 51 - HZ2 TRP 51 4.30 +/- 0.00 68.366% * 99.3967% (0.98 10.0 1.76 60.87) = 99.802% kept HZ3 TRP 51 - HN ILE 48 8.83 +/- 3.18 25.846% * 0.5134% (0.13 1.0 0.66 2.32) = 0.195% kept QE TYR 83 - HZ2 TRP 51 14.67 +/- 2.46 2.240% * 0.0791% (0.69 1.0 0.02 0.02) = 0.003% QE TYR 83 - HN ILE 48 14.70 +/- 3.56 3.548% * 0.0109% (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 557 (1.63, 7.19, 125.29 ppm): 11 chemical-shift based assignments, quality = 0.929, support = 1.43, residual support = 30.6: HG LEU 23 - HH2 TRP 51 3.05 +/- 1.03 66.061% * 55.8719% (0.95 1.48 32.45) = 94.446% kept HB3 ARG+ 22 - HH2 TRP 51 7.80 +/- 1.56 11.036% * 10.2228% (0.32 0.79 0.02) = 2.887% kept HB ILE 100 - HH2 TRP 51 11.17 +/- 2.45 3.062% * 24.6537% (0.95 0.65 0.02) = 1.931% kept HG12 ILE 101 - HH2 TRP 51 12.97 +/- 3.33 3.514% * 6.5392% (0.95 0.17 0.02) = 0.588% kept HB2 LEU 67 - HH2 TRP 51 13.19 +/- 3.07 2.983% * 0.7566% (0.95 0.02 0.02) = 0.058% HB3 LEU 17 - HH2 TRP 51 13.11 +/- 3.12 5.177% * 0.2340% (0.29 0.02 0.02) = 0.031% HG3 LYS+ 110 - HH2 TRP 51 20.11 +/- 5.88 2.160% * 0.3399% (0.43 0.02 0.02) = 0.019% HG2 LYS+ 110 - HH2 TRP 51 20.49 +/- 5.54 1.282% * 0.3691% (0.46 0.02 0.02) = 0.012% HD3 LYS+ 32 - HH2 TRP 51 13.42 +/- 3.11 2.744% * 0.1688% (0.21 0.02 0.02) = 0.012% HG3 LYS+ 78 - HH2 TRP 51 21.73 +/- 4.07 0.511% * 0.6333% (0.79 0.02 0.02) = 0.008% HB3 MET 97 - HH2 TRP 51 14.40 +/- 3.72 1.471% * 0.2108% (0.26 0.02 0.02) = 0.008% Distance limit 5.34 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 = 0.865, support = 0.147, residual support = 0.02: QG1 VAL 99 - HH2 TRP 51 9.31 +/- 3.87 32.448% * 77.4692% (0.88 0.17 0.02) = 83.022% kept HG2 LYS+ 20 - HH2 TRP 51 9.57 +/- 2.61 28.626% * 9.6878% (0.95 0.02 0.02) = 9.159% kept HG LEU 74 - HH2 TRP 51 12.20 +/- 2.32 15.563% * 8.1169% (0.79 0.02 0.02) = 4.172% kept HG13 ILE 100 - HH2 TRP 51 10.59 +/- 3.15 23.363% * 4.7261% (0.46 0.02 0.02) = 3.647% kept Distance limit 5.48 A violated in 10 structures by 1.83 A, kept. Not enough support, support cutoff is 0.24 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 = 3.96, residual support = 31.6: QG2 ILE 19 - QE PHE 34 2.64 +/- 0.85 100.000% *100.0000% (0.74 3.96 31.62) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 562 (-0.11, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 1.72, residual support = 7.65: T QD1 LEU 43 - QE PHE 34 3.92 +/- 1.50 100.000% *100.0000% (0.80 10.00 1.72 7.65) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 563 (0.01, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 3.22, residual support = 31.6: QG2 ILE 19 - QD PHE 34 3.75 +/- 0.87 100.000% *100.0000% (0.80 3.22 31.62) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 564 (-0.12, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 2.53, residual support = 7.65: T QD1 LEU 43 - QD PHE 34 4.34 +/- 1.38 100.000% *100.0000% (0.41 10.00 2.53 7.65) = 100.000% kept Distance limit 5.49 A violated in 1 structures by 0.20 A, kept. Peak 565 (3.16, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.898, support = 2.31, residual support = 49.4: T HB3 PHE 34 - QE PHE 34 4.49 +/- 0.04 55.369% * 97.4638% (0.90 10.00 2.33 49.84) = 99.043% kept HD3 PRO 35 - QE PHE 34 6.13 +/- 0.58 23.488% * 2.1352% (0.76 1.00 0.52 0.14) = 0.920% kept T HA1 GLY 58 - QE PHE 34 12.28 +/- 2.73 5.543% * 0.2250% (0.21 10.00 0.02 0.02) = 0.023% HB3 HIS+ 98 - QE PHE 34 10.08 +/- 2.68 10.754% * 0.0387% (0.36 1.00 0.02 0.02) = 0.008% HD2 ARG+ 53 - QE PHE 34 15.51 +/- 3.32 3.478% * 0.0667% (0.62 1.00 0.02 0.02) = 0.004% HD3 ARG+ 84 - QE PHE 34 17.42 +/- 3.42 1.367% * 0.0708% (0.65 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 = 0.528, support = 2.44, residual support = 46.7: T HB2 PHE 34 - QE PHE 34 4.47 +/- 0.04 61.390% * 80.8808% (0.50 10.00 2.45 49.84) = 93.515% kept HE2 LYS+ 20 - QE PHE 34 7.93 +/- 1.97 19.288% * 17.3115% (0.93 1.00 2.30 1.44) = 6.289% kept T HA1 GLY 58 - QE PHE 34 12.28 +/- 2.73 6.012% * 1.5290% (0.95 10.00 0.02 0.02) = 0.173% kept HB3 ASP- 36 - QE PHE 34 9.32 +/- 1.59 9.238% * 0.0836% (0.52 1.00 0.02 0.02) = 0.015% HB2 ASP- 25 - QE PHE 34 15.56 +/- 2.61 2.772% * 0.1524% (0.94 1.00 0.02 0.02) = 0.008% HB3 ASP- 82 - QE PHE 34 17.87 +/- 2.98 1.300% * 0.0427% (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 = 2.02, residual support = 33.5: T HE3 LYS+ 32 - QE PHE 34 4.02 +/- 0.67 62.184% * 97.9718% (0.94 10.00 2.03 33.56) = 99.863% kept T HA1 GLY 58 - QE PHE 34 12.28 +/- 2.73 5.947% * 0.8600% (0.83 10.00 0.02 0.02) = 0.084% T HE3 LYS+ 111 - QE PHE 34 17.42 +/- 3.53 1.526% * 0.8865% (0.85 10.00 0.02 0.02) = 0.022% HB3 ASN 89 - QE PHE 34 9.62 +/- 4.03 18.002% * 0.0639% (0.62 1.00 0.02 0.15) = 0.019% HA2 GLY 58 - QE PHE 34 12.78 +/- 2.81 4.462% * 0.0986% (0.95 1.00 0.02 0.02) = 0.007% HB3 ASN 57 - QE PHE 34 14.68 +/- 3.36 2.818% * 0.0443% (0.43 1.00 0.02 0.02) = 0.002% HB2 ASN 119 - QE PHE 34 16.52 +/- 4.70 2.574% * 0.0443% (0.43 1.00 0.02 0.02) = 0.002% HB3 ASN 119 - QE PHE 34 16.30 +/- 4.78 2.487% * 0.0305% (0.29 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): 7 chemical-shift based assignments, quality = 0.698, support = 0.798, residual support = 1.93: T QB ALA 103 - QE PHE 34 7.21 +/- 2.98 25.120% * 93.7252% (0.72 10.00 0.76 1.96) = 95.215% kept HG3 LYS+ 20 - QE PHE 34 7.12 +/- 2.07 20.031% * 4.5535% (0.14 1.00 1.90 1.44) = 3.689% kept HB2 LEU 17 - QE PHE 34 7.53 +/- 2.33 19.500% * 0.8908% (0.30 1.00 0.17 0.45) = 0.703% kept QG2 THR 46 - QE PHE 34 8.97 +/- 3.17 16.404% * 0.4482% (0.28 1.00 0.10 0.02) = 0.297% kept QB ALA 11 - QE PHE 34 12.08 +/- 3.51 7.861% * 0.1551% (0.46 1.00 0.02 0.02) = 0.049% HG LEU 74 - QE PHE 34 10.27 +/- 1.94 4.883% * 0.1792% (0.53 1.00 0.02 0.02) = 0.035% HB2 LYS+ 55 - QE PHE 34 14.83 +/- 3.54 6.202% * 0.0480% (0.14 1.00 0.02 0.02) = 0.012% Distance limit 4.98 A violated in 0 structures by 0.06 A, kept. Peak 570 (1.32, 7.04, 130.39 ppm): 7 chemical-shift based assignments, quality = 0.832, support = 1.36, residual support = 2.99: T QB ALA 103 - QE PHE 21 7.93 +/- 3.99 23.216% * 81.2008% (0.88 10.00 1.10 2.25) = 84.665% kept HG LEU 74 - QE PHE 21 9.40 +/- 3.97 17.798% * 16.3365% (0.64 1.00 3.04 6.81) = 13.059% kept HG3 LYS+ 20 - QE PHE 21 7.11 +/- 2.06 21.842% * 2.2232% (0.17 1.00 1.55 8.81) = 2.181% kept HB2 LEU 17 - QE PHE 21 10.59 +/- 2.81 13.529% * 0.0617% (0.37 1.00 0.02 0.02) = 0.037% QG2 THR 46 - QE PHE 21 8.18 +/- 1.94 11.994% * 0.0560% (0.33 1.00 0.02 0.02) = 0.030% QB ALA 11 - QE PHE 21 12.67 +/- 3.14 4.413% * 0.0930% (0.55 1.00 0.02 0.02) = 0.018% HB2 LYS+ 55 - QE PHE 21 12.39 +/- 3.44 7.207% * 0.0288% (0.17 1.00 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 3 structures by 0.52 A, kept. Peak 571 (1.63, 7.04, 130.39 ppm): 11 chemical-shift based assignments, quality = 0.751, support = 1.46, residual support = 3.45: HB2 LEU 67 - QE PHE 21 7.69 +/- 4.30 23.603% * 51.0278% (0.85 1.47 1.31) = 55.043% kept HB3 ARG+ 22 - QE PHE 21 5.81 +/- 1.80 21.592% * 39.6067% (0.59 1.63 6.97) = 39.084% kept HG LEU 23 - QE PHE 21 7.22 +/- 2.39 17.971% * 6.2323% (0.90 0.17 0.02) = 5.119% kept HB3 MET 97 - QE PHE 21 9.54 +/- 3.65 12.082% * 0.4209% (0.52 0.02 0.14) = 0.232% kept HB ILE 100 - QE PHE 21 9.74 +/- 2.95 6.243% * 0.6940% (0.85 0.02 0.02) = 0.198% kept HG12 ILE 101 - QE PHE 21 10.72 +/- 3.81 5.515% * 0.6940% (0.85 0.02 0.02) = 0.175% kept HG3 ARG+ 84 - QE PHE 21 16.37 +/- 5.55 8.989% * 0.2469% (0.30 0.02 0.02) = 0.101% kept HG3 LYS+ 78 - QE PHE 21 18.22 +/- 4.69 0.889% * 0.4529% (0.55 0.02 0.02) = 0.018% HG3 LYS+ 110 - QE PHE 21 16.90 +/- 4.89 1.295% * 0.1781% (0.22 0.02 0.02) = 0.011% HB2 HIS+ 8 - QE PHE 21 15.42 +/- 2.58 0.897% * 0.2469% (0.30 0.02 0.02) = 0.010% HG2 LYS+ 110 - QE PHE 21 17.26 +/- 4.43 0.925% * 0.1995% (0.24 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.237, residual support = 0.347: QG2 ILE 19 - QE PHE 21 6.05 +/- 2.11 100.000% *100.0000% (0.88 0.24 0.35) = 100.000% kept Distance limit 5.50 A violated in 5 structures by 1.09 A, kept. Not enough support, support cutoff is 0.24 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 : 156 with assignment : 85 with unique assignment : 39 with multiple assignment : 46 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 : 58 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 = 2.31, residual support = 14.1: * O HA ALA 70 - HN ALA 70 2.50 +/- 0.22 78.670% * 99.5582% (0.84 10.0 2.31 14.14) = 99.981% kept HA LYS+ 44 - HN ALA 70 9.44 +/- 2.99 11.098% * 0.0875% (0.73 1.0 0.02 0.02) = 0.012% HA ASN 89 - HN ALA 70 11.04 +/- 3.05 2.053% * 0.1189% (1.00 1.0 0.02 0.02) = 0.003% HA THR 46 - HN ALA 70 13.77 +/- 3.06 5.229% * 0.0297% (0.25 1.0 0.02 0.02) = 0.002% HA VAL 105 - HN ALA 70 12.19 +/- 3.33 1.338% * 0.0580% (0.49 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN ALA 70 15.73 +/- 1.88 0.391% * 0.0911% (0.76 1.0 0.02 0.02) = 0.000% HB2 SER 49 - HN ALA 70 15.95 +/- 3.19 0.852% * 0.0368% (0.31 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN ALA 70 16.43 +/- 2.59 0.369% * 0.0198% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2 (9.49, 9.49, 134.56 ppm): 1 diagonal assignment: * HN ALA 70 - HN ALA 70 (0.98) kept Peak 3 (4.98, 9.49, 134.56 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 2.27, residual support = 4.34: HA ILE 68 - HN ALA 70 5.03 +/- 0.52 100.000% *100.0000% (0.34 2.27 4.34) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.25 A, kept. Peak 5 (4.88, 9.49, 134.56 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.4, residual support = 3.15: * O HA SER 69 - HN ALA 70 2.40 +/- 0.11 88.145% * 99.8341% (1.00 10.0 2.40 3.15) = 99.991% kept HA ILE 19 - HN ALA 70 8.04 +/- 1.78 5.124% * 0.0922% (0.92 1.0 0.02 0.02) = 0.005% HA THR 95 - HN ALA 70 9.61 +/- 3.79 4.829% * 0.0565% (0.57 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN ALA 70 11.04 +/- 3.05 1.902% * 0.0172% (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 6 (9.24, 9.25, 131.84 ppm): 1 diagonal assignment: * HN ILE 100 - HN ILE 100 (0.83) kept Peak 7 (4.68, 9.25, 131.84 ppm): 7 chemical-shift based assignments, quality = 0.822, support = 0.02, residual support = 0.0293: HA GLN 16 - HN ILE 100 13.51 +/- 4.97 18.548% * 20.9835% (0.96 0.02 0.02) = 25.898% kept HA THR 61 - HN ILE 100 14.09 +/- 3.64 15.627% * 21.3125% (0.98 0.02 0.02) = 22.161% kept HA TYR 83 - HN ILE 100 12.33 +/- 3.30 19.702% * 16.6166% (0.76 0.02 0.02) = 21.785% kept HA ASN 119 - HN ILE 100 16.50 +/- 7.04 9.870% * 21.7430% (1.00 0.02 0.02) = 14.280% kept HA ASN 89 - HN ILE 100 11.74 +/- 2.08 15.647% * 7.8773% (0.36 0.02 0.13) = 8.202% kept HA LYS+ 120 - HN ILE 100 16.15 +/- 6.81 14.823% * 5.4217% (0.25 0.02 0.02) = 5.348% kept HA ASP- 36 - HN ILE 100 20.46 +/- 3.67 5.784% * 6.0454% (0.28 0.02 0.02) = 2.327% kept Distance limit 4.17 A violated in 15 structures by 3.71 A, eliminated. Peak unassigned. Peak 8 (0.90, 9.25, 131.84 ppm): 13 chemical-shift based assignments, quality = 0.519, support = 3.55, residual support = 12.1: * QG2 VAL 99 - HN ILE 100 3.26 +/- 0.84 38.256% * 41.8688% (0.48 3.67 10.63) = 64.320% kept HG LEU 74 - HN ILE 100 6.04 +/- 1.93 17.446% * 47.4557% (0.56 3.57 15.76) = 33.246% kept HG13 ILE 68 - HN ILE 100 9.20 +/- 2.81 6.933% * 5.6746% (0.99 0.24 0.37) = 1.580% kept QG2 VAL 73 - HN ILE 100 8.42 +/- 1.83 4.831% * 2.0942% (0.52 0.17 0.02) = 0.406% kept QD1 LEU 67 - HN ILE 100 10.37 +/- 3.59 8.515% * 0.4683% (1.00 0.02 0.02) = 0.160% kept QG1 VAL 122 - HN ILE 100 14.34 +/- 5.86 7.782% * 0.2464% (0.52 0.02 0.02) = 0.077% QG1 VAL 47 - HN ILE 100 10.80 +/- 3.18 2.828% * 0.4641% (0.99 0.02 0.02) = 0.053% QG2 VAL 105 - HN ILE 100 10.45 +/- 2.24 2.846% * 0.4590% (0.98 0.02 0.02) = 0.052% QG2 VAL 87 - HN ILE 100 13.83 +/- 3.28 1.983% * 0.4672% (0.99 0.02 0.02) = 0.037% QG1 VAL 80 - HN ILE 100 12.21 +/- 2.78 1.988% * 0.3217% (0.68 0.02 0.02) = 0.026% QG1 VAL 40 - HN ILE 100 13.78 +/- 3.57 3.412% * 0.1445% (0.31 0.02 0.02) = 0.020% QG2 VAL 47 - HN ILE 100 10.90 +/- 3.20 2.561% * 0.1758% (0.37 0.02 0.02) = 0.018% QG2 VAL 125 - HN ILE 100 16.58 +/- 5.92 0.619% * 0.1597% (0.34 0.02 0.02) = 0.004% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.64, 9.25, 131.84 ppm): 10 chemical-shift based assignments, quality = 0.684, support = 4.33, residual support = 21.0: * O HB ILE 100 - HN ILE 100 3.33 +/- 0.49 58.826% * 84.0942% (0.68 10.0 4.39 21.38) = 96.911% kept HG12 ILE 101 - HN ILE 100 6.73 +/- 1.16 9.783% * 12.0595% (0.68 1.0 2.87 12.50) = 2.311% kept HB3 MET 97 - HN ILE 100 7.19 +/- 1.35 11.231% * 3.3889% (0.72 1.0 0.76 0.02) = 0.746% kept HB3 ARG+ 22 - HN ILE 100 9.13 +/- 2.83 6.315% * 0.0980% (0.80 1.0 0.02 0.02) = 0.012% HG LEU 23 - HN ILE 100 10.70 +/- 3.20 5.039% * 0.0936% (0.76 1.0 0.02 0.02) = 0.009% HB2 LEU 67 - HN ILE 100 11.75 +/- 3.35 3.833% * 0.0841% (0.68 1.0 0.02 0.02) = 0.006% HG3 ARG+ 84 - HN ILE 100 15.08 +/- 3.52 1.732% * 0.0596% (0.48 1.0 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN ILE 100 14.81 +/- 3.50 1.317% * 0.0459% (0.37 1.0 0.02 0.02) = 0.001% HB2 HIS+ 8 - HN ILE 100 18.76 +/- 4.78 0.999% * 0.0596% (0.48 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN ILE 100 18.35 +/- 4.13 0.926% * 0.0166% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.889, support = 3.7, residual support = 17.0: * HG13 ILE 100 - HN ILE 100 3.61 +/- 0.73 36.339% * 40.3281% (1.00 3.89 21.38) = 49.753% kept QG1 VAL 99 - HN ILE 100 3.83 +/- 0.57 31.762% * 26.2595% (0.72 3.49 10.63) = 28.316% kept HG LEU 74 - HN ILE 100 6.04 +/- 1.93 19.548% * 32.4154% (0.87 3.57 15.76) = 21.513% kept HG2 LYS+ 20 - HN ILE 100 7.46 +/- 2.87 12.351% * 0.9971% (0.45 0.21 1.27) = 0.418% kept Distance limit 4.74 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 13.03 +/- 4.99 58.791% * 90.4009% (0.92 10.00 0.02 0.02) = 93.073% kept HN GLU- 54 - HN ILE 100 16.04 +/- 3.93 41.209% * 9.5991% (0.98 1.00 0.02 0.02) = 6.927% kept Distance limit 4.72 A violated in 19 structures by 6.89 A, eliminated. Peak unassigned. Peak 12 (4.46, 9.25, 131.84 ppm): 12 chemical-shift based assignments, quality = 0.887, support = 3.91, residual support = 15.5: O HA VAL 99 - HN ILE 100 2.45 +/- 0.20 51.508% * 42.1522% (0.80 10.0 3.11 10.63) = 54.397% kept * O HA ILE 100 - HN ILE 100 2.84 +/- 0.06 34.014% * 52.6417% (1.00 10.0 4.92 21.38) = 44.861% kept HA ILE 101 - HN ILE 100 5.16 +/- 0.49 5.980% * 4.9098% (0.99 1.0 1.87 12.50) = 0.736% kept HA VAL 73 - HN ILE 100 8.89 +/- 1.94 1.756% * 0.0337% (0.64 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN ILE 100 10.30 +/- 1.30 0.831% * 0.0498% (0.94 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN ILE 100 13.48 +/- 3.11 0.626% * 0.0508% (0.96 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HN ILE 100 13.96 +/- 2.68 0.621% * 0.0486% (0.92 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN ILE 100 10.22 +/- 3.25 2.348% * 0.0117% (0.22 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ILE 100 11.74 +/- 2.08 0.651% * 0.0344% (0.65 1.0 0.02 0.13) = 0.001% HA PRO 86 - HN ILE 100 16.01 +/- 3.71 0.413% * 0.0522% (0.99 1.0 0.02 0.02) = 0.001% HB THR 24 - HN ILE 100 14.30 +/- 3.57 1.019% * 0.0081% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 100 19.11 +/- 3.86 0.234% * 0.0071% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.79 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 = 0.757, support = 4.25, residual support = 20.9: * HG12 ILE 100 - HN ILE 100 3.43 +/- 0.95 31.988% * 67.8188% (1.00 4.04 21.38) = 69.911% kept QD1 ILE 100 - HN ILE 100 3.05 +/- 1.07 40.452% * 17.1493% (0.20 5.16 21.38) = 22.356% kept HG LEU 74 - HN ILE 100 6.04 +/- 1.93 16.861% * 13.8817% (0.23 3.57 15.76) = 7.543% kept HG3 LYS+ 66 - HN ILE 100 12.23 +/- 5.55 4.867% * 0.8590% (0.17 0.29 0.02) = 0.135% kept HG3 LYS+ 44 - HN ILE 100 14.96 +/- 4.20 5.832% * 0.2912% (0.86 0.02 0.02) = 0.055% Distance limit 5.00 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 = 5.79: * O HA ARG+ 22 - HN LEU 23 2.31 +/- 0.07 100.000% *100.0000% (0.65 10.0 2.81 5.79) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 16 (1.63, 9.29, 130.07 ppm): 12 chemical-shift based assignments, quality = 0.868, support = 3.8, residual support = 36.1: HG LEU 23 - HN LEU 23 3.77 +/- 0.75 48.472% * 59.5855% (0.96 4.04 45.63) = 76.379% kept * HB3 ARG+ 22 - HN LEU 23 4.53 +/- 0.18 31.073% * 26.2329% (0.53 3.26 5.79) = 21.556% kept HB ILE 100 - HN LEU 23 10.30 +/- 2.56 6.561% * 10.0127% (0.92 0.71 0.02) = 1.737% kept HG12 ILE 101 - HN LEU 23 12.15 +/- 2.83 3.531% * 3.1663% (0.92 0.22 0.02) = 0.296% kept HB2 LEU 67 - HN LEU 23 13.39 +/- 1.72 1.343% * 0.2823% (0.92 0.02 0.02) = 0.010% HB3 MET 97 - HN LEU 23 13.14 +/- 3.12 1.968% * 0.1371% (0.45 0.02 0.02) = 0.007% HG3 ARG+ 84 - HN LEU 23 18.19 +/- 5.45 2.018% * 0.0762% (0.25 0.02 0.02) = 0.004% HB3 LEU 17 - HN LEU 23 13.62 +/- 2.65 1.933% * 0.0535% (0.17 0.02 0.02) = 0.003% HB2 HIS+ 8 - HN LEU 23 17.14 +/- 5.52 1.319% * 0.0762% (0.25 0.02 0.02) = 0.003% HG3 LYS+ 78 - HN LEU 23 20.92 +/- 4.38 0.483% * 0.1978% (0.65 0.02 0.02) = 0.003% HG3 LYS+ 110 - HN LEU 23 18.66 +/- 4.52 0.687% * 0.0850% (0.28 0.02 0.02) = 0.002% HG2 LYS+ 110 - HN LEU 23 19.10 +/- 4.14 0.612% * 0.0944% (0.31 0.02 0.02) = 0.002% Distance limit 4.52 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 = 4.59, residual support = 45.2: O HB2 LEU 23 - HN LEU 23 3.20 +/- 0.54 59.595% * 95.5850% (1.00 10.0 4.63 45.63) = 98.888% kept HB ILE 29 - HN LEU 23 6.05 +/- 1.51 16.860% * 3.7264% (0.90 1.0 0.87 11.29) = 1.091% kept HB2 PRO 116 - HN LEU 23 14.11 +/- 5.37 4.437% * 0.0618% (0.65 1.0 0.02 1.28) = 0.005% HB3 GLN 102 - HN LEU 23 11.43 +/- 3.17 3.643% * 0.0694% (0.73 1.0 0.02 0.02) = 0.004% HB3 GLU- 56 - HN LEU 23 13.01 +/- 3.47 2.252% * 0.0954% (1.00 1.0 0.02 0.02) = 0.004% HB3 GLU- 54 - HN LEU 23 12.73 +/- 3.53 2.155% * 0.0657% (0.69 1.0 0.02 0.02) = 0.002% HB2 GLU- 75 - HN LEU 23 15.29 +/- 4.32 2.390% * 0.0326% (0.34 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN LEU 23 17.26 +/- 5.09 1.383% * 0.0541% (0.57 1.0 0.02 0.02) = 0.001% HB3 MET 118 - HN LEU 23 16.37 +/- 5.41 1.056% * 0.0503% (0.53 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN LEU 23 10.93 +/- 2.06 2.253% * 0.0167% (0.17 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN LEU 23 18.82 +/- 3.08 0.416% * 0.0857% (0.90 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN LEU 23 13.21 +/- 2.82 1.813% * 0.0189% (0.20 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN LEU 23 21.26 +/- 2.71 0.305% * 0.0937% (0.98 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN LEU 23 13.64 +/- 1.82 1.143% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 23 21.43 +/- 4.76 0.300% * 0.0295% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.04 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 = 4.26, residual support = 45.6: QD2 LEU 23 - HN LEU 23 3.47 +/- 0.99 100.000% *100.0000% (0.37 4.26 45.63) = 100.000% kept Distance limit 5.16 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 = 3.52, residual support = 45.6: * O HA LEU 23 - HN LEU 23 2.83 +/- 0.12 94.269% * 99.7822% (1.00 10.0 3.52 45.63) = 99.996% kept HD3 ARG+ 53 - HN LEU 23 12.07 +/- 3.22 2.792% * 0.0978% (0.98 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN LEU 23 13.03 +/- 3.48 2.467% * 0.0211% (0.21 1.0 0.02 0.27) = 0.001% HE3 LYS+ 63 - HN LEU 23 19.16 +/- 3.44 0.472% * 0.0989% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 5.32 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 = 0.45, support = 2.69, residual support = 5.59: * HG3 ARG+ 22 - HN LEU 23 4.24 +/- 0.68 48.042% * 74.1486% (0.45 2.77 5.79) = 96.672% kept HG LEU 74 - HN LEU 23 11.24 +/- 3.09 4.312% * 18.3492% (0.50 0.62 0.02) = 2.147% kept HB3 LYS+ 20 - HN LEU 23 7.93 +/- 0.94 9.618% * 1.1693% (0.98 0.02 0.02) = 0.305% kept HB2 LYS+ 20 - HN LEU 23 8.02 +/- 1.11 8.147% * 1.1285% (0.94 0.02 0.02) = 0.249% kept HG3 LYS+ 20 - HN LEU 23 8.38 +/- 1.19 8.245% * 1.0557% (0.20 0.09 0.02) = 0.236% kept HD3 LYS+ 20 - HN LEU 23 8.44 +/- 1.93 11.656% * 0.5348% (0.45 0.02 0.02) = 0.169% kept QG2 THR 39 - HN LEU 23 15.10 +/- 3.19 3.039% * 1.1693% (0.98 0.02 0.02) = 0.096% QB ALA 91 - HN LEU 23 14.30 +/- 2.66 2.773% * 0.7717% (0.65 0.02 0.02) = 0.058% HG13 ILE 19 - HN LEU 23 11.56 +/- 1.59 3.608% * 0.4904% (0.41 0.02 0.02) = 0.048% HG2 LYS+ 78 - HN LEU 23 21.13 +/- 4.42 0.560% * 1.1824% (0.99 0.02 0.02) = 0.018% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 21 (1.74, 9.29, 130.07 ppm): 8 chemical-shift based assignments, quality = 0.78, support = 0.696, residual support = 1.49: HB3 GLU- 50 - HN LEU 23 8.18 +/- 3.39 28.757% * 74.7615% (0.80 0.75 1.64) = 90.276% kept HB2 HIS+ 7 - HN LEU 23 16.78 +/- 6.29 8.916% * 20.1027% (0.65 0.25 0.02) = 7.526% kept HB VAL 94 - HN LEU 23 15.03 +/- 2.58 8.567% * 1.7102% (0.69 0.02 0.02) = 0.615% kept HB2 ARG+ 84 - HN LEU 23 17.95 +/- 5.98 9.234% * 1.4096% (0.57 0.02 0.02) = 0.547% kept HB ILE 48 - HN LEU 23 10.56 +/- 2.43 14.694% * 0.8493% (0.34 0.02 0.02) = 0.524% kept HB2 GLN 16 - HN LEU 23 12.30 +/- 4.11 13.733% * 0.4927% (0.20 0.02 3.41) = 0.284% kept HB3 ARG+ 53 - HN LEU 23 12.19 +/- 3.10 10.984% * 0.3370% (0.14 0.02 0.02) = 0.155% kept HB3 GLU- 18 - HN LEU 23 13.47 +/- 1.87 5.115% * 0.3370% (0.14 0.02 0.02) = 0.072% Distance limit 5.22 A violated in 5 structures by 0.89 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): 8 chemical-shift based assignments, quality = 0.717, support = 0.248, residual support = 0.198: HA GLU- 64 - HN LYS+ 66 5.09 +/- 0.69 49.371% * 25.7544% (0.69 0.24 0.18) = 56.492% kept HA MET 126 - HN LYS+ 66 22.78 +/-10.31 18.227% * 38.7229% (0.92 0.27 0.30) = 31.358% kept HA VAL 73 - HN LYS+ 66 14.83 +/- 4.13 11.999% * 10.1053% (0.18 0.35 0.02) = 5.387% kept HA LYS+ 44 - HN LYS+ 66 9.01 +/- 1.67 11.227% * 10.1311% (0.31 0.21 0.02) = 5.053% kept HA ASN 89 - HN LYS+ 66 15.72 +/- 2.53 2.423% * 12.8730% (0.96 0.08 0.02) = 1.386% kept HA ASP- 82 - HN LYS+ 66 21.74 +/- 6.03 4.753% * 1.2998% (0.41 0.02 0.02) = 0.275% kept HA GLU- 109 - HN LYS+ 66 20.94 +/- 3.88 0.994% * 0.6257% (0.20 0.02 0.02) = 0.028% HB3 HIS+ 14 - HN LYS+ 66 19.84 +/- 3.46 1.005% * 0.4878% (0.15 0.02 0.02) = 0.022% Distance limit 3.79 A violated in 3 structures by 0.91 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 24 (0.72, 9.08, 129.85 ppm): 11 chemical-shift based assignments, quality = 0.508, support = 1.98, residual support = 6.59: * HG3 LYS+ 66 - HN LYS+ 66 3.57 +/- 0.98 32.906% * 35.6324% (0.53 2.28 7.15) = 63.788% kept HG LEU 67 - HN LYS+ 66 5.08 +/- 1.83 23.329% * 18.6781% (0.34 1.84 8.46) = 23.706% kept QG2 ILE 48 - HN LYS+ 66 6.48 +/- 1.86 12.112% * 10.5447% (0.80 0.44 0.02) = 6.948% kept QD1 ILE 68 - HN LYS+ 66 8.24 +/- 1.06 2.676% * 23.0531% (0.87 0.89 0.02) = 3.357% kept HG LEU 74 - HN LYS+ 66 13.00 +/- 4.62 2.705% * 8.6016% (0.16 1.84 1.43) = 1.266% kept HG2 PRO 59 - HN LYS+ 66 9.62 +/- 3.20 5.486% * 1.3470% (0.37 0.12 0.02) = 0.402% kept QD2 LEU 9 - HN LYS+ 66 15.76 +/- 5.69 8.553% * 0.5153% (0.87 0.02 0.02) = 0.240% kept QG2 VAL 40 - HN LYS+ 66 9.69 +/- 2.71 4.853% * 0.5887% (0.99 0.02 0.02) = 0.155% kept QD1 LEU 9 - HN LYS+ 66 15.37 +/- 5.10 2.609% * 0.4080% (0.69 0.02 0.02) = 0.058% QG2 ILE 101 - HN LYS+ 66 12.11 +/- 4.40 2.219% * 0.4080% (0.69 0.02 0.02) = 0.049% HB2 LEU 9 - HN LYS+ 66 18.83 +/- 6.27 2.552% * 0.2229% (0.37 0.02 0.02) = 0.031% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 25 (1.65, 9.08, 129.85 ppm): 10 chemical-shift based assignments, quality = 0.416, support = 1.88, residual support = 7.33: HB2 LEU 67 - HN LYS+ 66 5.44 +/- 1.06 35.609% * 65.1523% (0.41 2.07 8.46) = 86.297% kept HB3 MET 126 - HN LYS+ 66 22.50 +/-10.25 11.416% * 23.1824% (0.31 0.98 0.30) = 9.844% kept HB3 MET 97 - HN LYS+ 66 12.91 +/- 4.79 12.952% * 5.5426% (0.94 0.08 0.02) = 2.670% kept HB3 ARG+ 22 - HN LYS+ 66 13.83 +/- 3.25 7.199% * 1.5031% (0.98 0.02 0.02) = 0.402% kept HB ILE 100 - HN LYS+ 66 13.17 +/- 5.67 12.910% * 0.6304% (0.41 0.02 0.02) = 0.303% kept HG12 ILE 101 - HN LYS+ 66 14.23 +/- 5.07 11.443% * 0.6304% (0.41 0.02 0.02) = 0.268% kept HG LEU 23 - HN LYS+ 66 14.47 +/- 2.70 2.324% * 0.7464% (0.49 0.02 0.02) = 0.065% HB2 HIS+ 8 - HN LYS+ 66 20.55 +/- 4.79 1.411% * 1.1719% (0.76 0.02 0.02) = 0.062% HG3 ARG+ 84 - HN LYS+ 66 21.10 +/- 5.29 1.237% * 1.1719% (0.76 0.02 0.02) = 0.054% HG3 LYS+ 78 - HN LYS+ 66 21.82 +/- 6.64 3.498% * 0.2686% (0.17 0.02 0.02) = 0.035% Distance limit 4.44 A violated in 2 structures by 0.47 A, kept. Peak 26 (1.84, 9.08, 129.85 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 1.67, residual support = 7.15: * O HB2 LYS+ 66 - HN LYS+ 66 2.84 +/- 0.40 77.188% * 99.3362% (1.00 10.0 1.67 7.15) = 99.974% kept HB3 PRO 59 - HN LYS+ 66 9.49 +/- 2.93 6.792% * 0.1150% (0.96 1.0 0.02 0.02) = 0.010% HB2 PRO 59 - HN LYS+ 66 8.63 +/- 2.49 5.827% * 0.0996% (0.83 1.0 0.02 0.02) = 0.008% HB3 LYS+ 72 - HN LYS+ 66 13.14 +/- 3.75 3.611% * 0.0954% (0.80 1.0 0.02 0.02) = 0.004% HD3 LYS+ 72 - HN LYS+ 66 13.60 +/- 4.73 4.017% * 0.0265% (0.22 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN LYS+ 66 16.49 +/- 4.14 1.067% * 0.0580% (0.49 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HN LYS+ 66 16.57 +/- 2.52 0.585% * 0.0911% (0.76 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN LYS+ 66 21.66 +/- 3.94 0.233% * 0.1150% (0.96 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 66 21.17 +/- 5.51 0.411% * 0.0447% (0.37 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 66 21.46 +/- 4.23 0.270% * 0.0184% (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 27 (4.42, 9.08, 129.85 ppm): 9 chemical-shift based assignments, quality = 0.944, support = 2.32, residual support = 7.15: * O HA LYS+ 66 - HN LYS+ 66 2.85 +/- 0.06 87.607% * 97.6861% (0.94 10.0 2.32 7.15) = 99.929% kept HA VAL 73 - HN LYS+ 66 14.83 +/- 4.13 3.377% * 1.5578% (0.85 1.0 0.35 0.02) = 0.061% HA CYS 121 - HN LYS+ 66 20.91 +/- 7.51 3.585% * 0.0997% (0.96 1.0 0.02 0.02) = 0.004% HA ASN 89 - HN LYS+ 66 15.72 +/- 2.53 0.856% * 0.3086% (0.70 1.0 0.08 0.02) = 0.003% HA VAL 99 - HN LYS+ 66 13.06 +/- 4.72 2.935% * 0.0181% (0.17 1.0 0.02 0.02) = 0.001% HB THR 24 - HN LYS+ 66 18.69 +/- 2.79 0.409% * 0.0863% (0.83 1.0 0.02 0.02) = 0.000% HA THR 24 - HN LYS+ 66 17.99 +/- 2.83 0.467% * 0.0750% (0.73 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 66 22.43 +/- 4.28 0.360% * 0.0896% (0.87 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HN LYS+ 66 19.62 +/- 3.75 0.404% * 0.0789% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.733, support = 0.02, residual support = 0.02: HG13 ILE 101 - HN LYS+ 66 14.38 +/- 5.03 36.528% * 68.2799% (0.96 0.02 0.02) = 55.334% kept QD1 ILE 101 - HN LYS+ 66 11.51 +/- 3.86 63.472% * 31.7201% (0.45 0.02 0.02) = 44.666% kept Distance limit 5.02 A violated in 17 structures by 6.05 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 13.03 +/- 4.99 100.000% *100.0000% (0.92 10.00 0.02 0.02) = 100.000% kept Distance limit 5.25 A violated in 18 structures by 7.77 A, eliminated. Peak unassigned. Peak 30 (4.17, 8.45, 129.16 ppm): 7 chemical-shift based assignments, quality = 0.163, support = 5.53, residual support = 22.8: * O HA VAL 73 - HN LEU 74 2.27 +/- 0.08 91.570% * 53.1526% (0.13 10.0 5.64 23.45) = 96.460% kept HA ASN 89 - HN LEU 74 7.73 +/- 1.66 3.847% * 46.3038% (0.96 1.0 2.43 5.64) = 3.530% kept HA MET 126 - HN LEU 74 17.38 +/- 6.80 1.042% * 0.1474% (0.37 1.0 0.02 0.02) = 0.003% HB2 SER 88 - HN LEU 74 11.08 +/- 1.64 1.016% * 0.1212% (0.31 1.0 0.02 0.02) = 0.002% HA2 GLY 71 - HN LEU 74 8.94 +/- 0.72 1.610% * 0.0606% (0.15 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN LEU 74 14.19 +/- 2.71 0.569% * 0.1456% (0.37 1.0 0.02 0.02) = 0.002% HA GLU- 64 - HN LEU 74 18.45 +/- 4.05 0.346% * 0.0688% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.681, support = 6.04, residual support = 80.3: HG LEU 74 - HN LEU 74 3.47 +/- 0.85 29.813% * 52.8943% (0.58 7.84 123.16) = 57.433% kept * QG2 VAL 73 - HN LEU 74 3.43 +/- 0.67 30.917% * 35.8906% (0.83 3.76 23.45) = 40.413% kept QG2 VAL 105 - HN LEU 74 7.28 +/- 2.16 4.585% * 7.5741% (0.76 0.87 2.48) = 1.265% kept QD1 LEU 17 - HN LEU 74 9.34 +/- 3.67 10.991% * 1.6642% (0.31 0.47 3.10) = 0.666% kept QG1 VAL 105 - HN LEU 74 8.40 +/- 2.52 3.973% * 0.8194% (0.27 0.26 2.48) = 0.119% kept QG2 VAL 99 - HN LEU 74 7.84 +/- 2.27 5.197% * 0.1829% (0.79 0.02 0.69) = 0.035% QD1 LEU 67 - HN LEU 74 11.02 +/- 2.96 2.960% * 0.1981% (0.86 0.02 16.17) = 0.021% HG13 ILE 68 - HN LEU 74 8.94 +/- 1.74 2.086% * 0.2108% (0.91 0.02 6.22) = 0.016% QG1 VAL 80 - HN LEU 74 8.40 +/- 1.54 2.828% * 0.0857% (0.37 0.02 0.17) = 0.009% QG2 VAL 87 - HN LEU 74 11.12 +/- 1.56 1.181% * 0.2048% (0.89 0.02 0.02) = 0.009% QG1 VAL 122 - HN LEU 74 12.07 +/- 5.08 3.493% * 0.0569% (0.25 0.02 4.34) = 0.007% QG1 VAL 47 - HN LEU 74 12.35 +/- 3.01 1.068% * 0.1829% (0.79 0.02 0.02) = 0.007% QG2 VAL 47 - HN LEU 74 12.63 +/- 2.83 0.910% * 0.0352% (0.15 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 32 (0.71, 8.45, 129.16 ppm): 12 chemical-shift based assignments, quality = 0.773, support = 2.22, residual support = 23.1: QG2 ILE 101 - HN LEU 74 4.61 +/- 1.34 25.870% * 61.1575% (0.97 2.42 33.19) = 66.608% kept QG2 VAL 94 - HN LEU 74 4.66 +/- 1.76 32.645% * 20.8354% (0.41 1.97 2.48) = 28.635% kept QD1 ILE 68 - HN LEU 74 7.04 +/- 1.90 15.756% * 5.7049% (0.27 0.80 6.22) = 3.784% kept QD1 LEU 9 - HN LEU 74 15.10 +/- 4.50 1.608% * 9.5377% (0.15 2.40 1.98) = 0.646% kept QD1 ILE 19 - HN LEU 74 7.72 +/- 1.79 8.518% * 0.2508% (0.48 0.02 0.10) = 0.090% HG LEU 67 - HN LEU 74 12.95 +/- 3.41 3.962% * 0.4757% (0.91 0.02 16.17) = 0.079% HG2 PRO 59 - HN LEU 74 17.17 +/- 4.88 2.133% * 0.4874% (0.94 0.02 0.02) = 0.044% QG2 ILE 48 - HN LEU 74 12.04 +/- 2.48 2.094% * 0.4757% (0.91 0.02 0.10) = 0.042% HG12 ILE 19 - HN LEU 74 9.24 +/- 2.11 4.140% * 0.1934% (0.37 0.02 0.10) = 0.034% HB2 LEU 9 - HN LEU 74 18.12 +/- 5.68 0.881% * 0.4874% (0.94 0.02 1.98) = 0.018% QG2 VAL 40 - HN LEU 74 13.53 +/- 2.28 1.325% * 0.2508% (0.48 0.02 0.02) = 0.014% QD2 LEU 9 - HN LEU 74 15.83 +/- 4.69 1.070% * 0.1433% (0.27 0.02 1.98) = 0.006% Reference assignment not found: HG LEU 74 - HN LEU 74 Distance limit 4.01 A violated in 0 structures by 0.05 A, kept. Peak 33 (8.45, 8.45, 129.16 ppm): 1 diagonal assignment: HN LEU 74 - HN LEU 74 (0.94) kept Reference assignment not found: HN GLU- 75 - HN LEU 74 Peak 34 (1.23, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 7.84, residual support = 123.2: HG LEU 74 - HN LEU 74 3.47 +/- 0.85 100.000% *100.0000% (0.88 7.84 123.16) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.07 A, kept. Peak 35 (0.45, 8.45, 129.16 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 6.76, residual support = 123.1: * QD2 LEU 74 - HN LEU 74 2.51 +/- 0.83 89.262% * 99.5954% (0.99 6.76 123.16) = 99.971% kept QG2 ILE 68 - HN LEU 74 8.03 +/- 1.44 7.546% * 0.2940% (0.99 0.02 6.22) = 0.025% QD2 LEU 43 - HN LEU 74 11.06 +/- 2.01 3.191% * 0.1106% (0.37 0.02 0.02) = 0.004% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 36 (3.94, 8.45, 129.16 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 5.51, residual support = 121.7: O HA LEU 74 - HN LEU 74 2.75 +/- 0.17 64.801% * 85.9708% (0.76 10.0 5.55 123.16) = 98.754% kept HA ASN 89 - HN LEU 74 7.73 +/- 1.66 5.068% * 13.1923% (0.95 1.0 2.43 5.64) = 1.185% kept HA ALA 93 - HN LEU 74 7.87 +/- 3.01 9.957% * 0.2073% (0.31 1.0 0.12 0.02) = 0.037% HB3 CYS 121 - HN LEU 74 13.41 +/- 5.26 3.989% * 0.0976% (0.86 1.0 0.02 5.44) = 0.007% HB3 SER 77 - HN LEU 74 8.72 +/- 1.49 2.978% * 0.0883% (0.78 1.0 0.02 0.02) = 0.005% HB THR 96 - HN LEU 74 9.25 +/- 2.19 3.072% * 0.0773% (0.68 1.0 0.02 0.02) = 0.004% HA VAL 122 - HN LEU 74 14.53 +/- 5.25 1.546% * 0.1064% (0.94 1.0 0.02 4.34) = 0.003% HA THR 96 - HN LEU 74 8.21 +/- 2.15 3.930% * 0.0223% (0.20 1.0 0.02 0.02) = 0.002% HA1 GLY 114 - HN LEU 74 13.76 +/- 3.26 0.867% * 0.0940% (0.83 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN LEU 74 14.19 +/- 2.71 0.718% * 0.1049% (0.92 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN LEU 74 9.45 +/- 1.41 2.145% * 0.0174% (0.15 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN LEU 74 14.47 +/- 3.14 0.927% * 0.0216% (0.19 1.0 0.02 0.10) = 0.000% Distance limit 4.65 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 = 0.991, support = 4.72, residual support = 29.7: * O HA GLN 102 - HN GLN 102 2.80 +/- 0.18 83.773% * 91.6338% (1.00 10.0 4.73 29.80) = 99.334% kept HA ASN 89 - HN GLN 102 7.03 +/- 1.82 12.677% * 2.8854% (0.15 1.0 4.23 12.48) = 0.473% kept HA HIS+ 98 - HN GLN 102 9.53 +/- 1.32 2.743% * 5.3892% (0.96 1.0 1.22 0.02) = 0.191% kept HA ALA 33 - HN GLN 102 14.52 +/- 2.78 0.807% * 0.0916% (1.00 1.0 0.02 0.02) = 0.001% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 40 (0.70, 8.91, 128.65 ppm): 11 chemical-shift based assignments, quality = 0.938, support = 5.42, residual support = 25.0: * QG2 ILE 101 - HN GLN 102 4.02 +/- 0.46 36.832% * 97.6629% (0.94 5.43 25.05) = 99.651% kept QG2 VAL 94 - HN GLN 102 6.51 +/- 2.27 16.886% * 0.1850% (0.48 0.02 0.02) = 0.087% HG LEU 67 - HN GLN 102 12.60 +/- 3.91 7.853% * 0.3667% (0.96 0.02 0.02) = 0.080% QD1 ILE 19 - HN GLN 102 8.18 +/- 2.22 8.700% * 0.2151% (0.56 0.02 0.02) = 0.052% QD1 ILE 68 - HN GLN 102 7.06 +/- 2.54 16.446% * 0.0846% (0.22 0.02 0.02) = 0.039% QG2 ILE 48 - HN GLN 102 10.79 +/- 2.42 3.581% * 0.3296% (0.86 0.02 0.02) = 0.033% HG2 PRO 59 - HN GLN 102 15.00 +/- 3.94 2.237% * 0.3725% (0.98 0.02 0.02) = 0.023% HG12 ILE 19 - HN GLN 102 9.54 +/- 1.92 3.734% * 0.1704% (0.45 0.02 0.02) = 0.018% HB2 LEU 9 - HN GLN 102 17.54 +/- 4.74 1.030% * 0.3725% (0.98 0.02 0.02) = 0.011% QG2 VAL 40 - HN GLN 102 14.31 +/- 2.98 1.111% * 0.1562% (0.41 0.02 0.02) = 0.005% QD2 LEU 9 - HN GLN 102 15.49 +/- 4.06 1.589% * 0.0846% (0.22 0.02 0.02) = 0.004% Distance limit 4.09 A violated in 0 structures by 0.13 A, kept. Peak 41 (1.90, 8.91, 128.65 ppm): 14 chemical-shift based assignments, quality = 0.918, support = 4.52, residual support = 29.7: O HB3 GLN 102 - HN GLN 102 3.38 +/- 0.54 59.805% * 97.5663% (0.92 10.0 4.54 29.80) = 99.600% kept HG2 GLU- 18 - HN GLN 102 11.08 +/- 4.17 12.884% * 1.6926% (0.76 1.0 0.42 0.28) = 0.372% kept HB3 MET 118 - HN GLN 102 13.32 +/- 4.90 4.228% * 0.1055% (0.99 1.0 0.02 0.02) = 0.008% HB3 GLN 16 - HN GLN 102 12.19 +/- 3.51 2.990% * 0.0684% (0.64 1.0 0.02 0.02) = 0.003% HB2 LEU 23 - HN GLN 102 11.29 +/- 2.42 3.954% * 0.0514% (0.48 1.0 0.02 0.02) = 0.003% HB3 GLU- 54 - HN GLN 102 16.63 +/- 4.92 1.526% * 0.1000% (0.94 1.0 0.02 0.02) = 0.003% HB2 GLU- 10 - HN GLN 102 17.95 +/- 4.62 2.204% * 0.0514% (0.48 1.0 0.02 0.02) = 0.002% HB ILE 29 - HN GLN 102 11.06 +/- 2.82 4.248% * 0.0264% (0.25 1.0 0.02 0.02) = 0.002% HB3 GLU- 56 - HN GLN 102 16.15 +/- 4.89 1.910% * 0.0556% (0.52 1.0 0.02 0.02) = 0.002% HB3 CYS 123 - HN GLN 102 17.82 +/- 4.57 0.707% * 0.1000% (0.94 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN GLN 102 15.60 +/- 5.43 2.110% * 0.0326% (0.31 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN GLN 102 12.24 +/- 1.90 2.289% * 0.0294% (0.28 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN GLN 102 20.06 +/- 4.02 0.757% * 0.0808% (0.76 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN GLN 102 19.85 +/- 2.60 0.388% * 0.0397% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.981, support = 3.51, residual support = 24.0: * O HA ILE 101 - HN GLN 102 2.35 +/- 0.26 57.388% * 70.5328% (0.99 10.0 3.56 25.05) = 94.446% kept HA VAL 73 - HN GLN 102 6.73 +/- 2.36 14.036% * 5.9051% (0.65 1.0 2.56 1.19) = 1.934% kept HA ILE 100 - HN GLN 102 5.40 +/- 0.93 11.412% * 5.6259% (0.99 1.0 1.61 0.02) = 1.498% kept HA ASN 89 - HN GLN 102 7.03 +/- 1.82 4.998% * 9.8190% (0.65 1.0 4.23 12.48) = 1.145% kept HA ALA 103 - HN GLN 102 5.44 +/- 0.42 5.317% * 7.8153% (0.89 1.0 2.47 17.01) = 0.969% kept HA VAL 99 - HN GLN 102 7.80 +/- 0.90 2.109% * 0.0613% (0.86 1.0 0.02 0.74) = 0.003% HA PRO 86 - HN GLN 102 11.75 +/- 2.63 0.806% * 0.0682% (0.96 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HN GLN 102 14.40 +/- 3.48 0.595% * 0.0682% (0.96 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN GLN 102 12.68 +/- 2.49 0.552% * 0.0653% (0.92 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN GLN 102 9.67 +/- 2.16 2.175% * 0.0124% (0.17 1.0 0.02 0.02) = 0.001% HB THR 24 - HN GLN 102 14.79 +/- 3.30 0.384% * 0.0140% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLN 102 16.07 +/- 2.36 0.227% * 0.0124% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.707, support = 4.41, residual support = 25.0: * HG13 ILE 101 - HN GLN 102 4.83 +/- 0.90 30.603% * 82.0339% (0.96 4.31 25.05) = 66.817% kept QD1 ILE 101 - HN GLN 102 3.29 +/- 1.06 69.397% * 17.9661% (0.20 4.61 25.05) = 33.183% kept Distance limit 4.53 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 = 0.961, support = 4.47, residual support = 27.1: * HG3 GLN 102 - HN GLN 102 3.51 +/- 0.80 45.307% * 74.3467% (0.99 4.73 29.80) = 91.050% kept HB3 GLU- 75 - HN GLN 102 7.10 +/- 2.24 13.450% * 22.7430% (0.74 1.92 0.13) = 8.269% kept HG2 PRO 104 - HN GLN 102 6.52 +/- 1.91 15.147% * 0.9376% (0.25 0.24 0.02) = 0.384% kept HA1 GLY 58 - HN GLN 102 12.47 +/- 3.77 6.982% * 0.9818% (0.23 0.26 0.02) = 0.185% kept HB2 ASP- 28 - HN GLN 102 9.54 +/- 3.42 10.067% * 0.3108% (0.98 0.02 0.02) = 0.085% HB3 LYS+ 78 - HN GLN 102 12.86 +/- 2.97 1.363% * 0.2649% (0.83 0.02 0.02) = 0.010% HB VAL 47 - HN GLN 102 13.73 +/- 1.87 1.068% * 0.3108% (0.98 0.02 0.02) = 0.009% HB3 LEU 43 - HN GLN 102 12.35 +/- 3.31 4.299% * 0.0489% (0.15 0.02 0.02) = 0.006% HG3 GLU- 56 - HN GLN 102 15.46 +/- 4.68 2.317% * 0.0555% (0.17 0.02 0.02) = 0.003% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.23, 8.91, 128.65 ppm): 20 chemical-shift based assignments, quality = 0.792, support = 3.79, residual support = 9.71: HA ASN 89 - HN GLN 102 7.03 +/- 1.82 16.652% * 74.7946% (0.92 4.23 12.48) = 75.598% kept HA VAL 73 - HN GLN 102 6.73 +/- 2.36 19.904% * 18.7804% (0.38 2.56 1.19) = 22.690% kept HA PRO 59 - HN GLN 102 14.08 +/- 4.08 5.654% * 2.4949% (0.52 0.25 0.02) = 0.856% kept HA GLU- 18 - HN GLN 102 10.33 +/- 3.81 10.369% * 0.3779% (0.99 0.02 0.28) = 0.238% kept HA SER 49 - HN GLN 102 14.32 +/- 3.60 7.059% * 0.3738% (0.98 0.02 0.02) = 0.160% kept HB3 SER 49 - HN GLN 102 15.29 +/- 3.31 4.065% * 0.3185% (0.83 0.02 0.02) = 0.079% HA GLU- 54 - HN GLN 102 16.93 +/- 5.31 2.458% * 0.3607% (0.94 0.02 0.02) = 0.054% HA LYS+ 110 - HN GLN 102 15.09 +/- 2.68 2.254% * 0.3308% (0.86 0.02 0.02) = 0.045% HA2 GLY 114 - HN GLN 102 14.48 +/- 4.03 7.523% * 0.0951% (0.25 0.02 0.02) = 0.043% HA GLU- 12 - HN GLN 102 17.12 +/- 4.55 2.074% * 0.3053% (0.80 0.02 0.02) = 0.038% HA ALA 42 - HN GLN 102 16.11 +/- 3.08 1.755% * 0.3420% (0.89 0.02 0.02) = 0.036% HB3 HIS+ 14 - HN GLN 102 15.29 +/- 3.91 3.145% * 0.1856% (0.48 0.02 0.02) = 0.035% HA GLU- 109 - HN GLN 102 14.15 +/- 2.50 2.350% * 0.1568% (0.41 0.02 0.02) = 0.022% HA ASP- 82 - HN GLN 102 12.59 +/- 2.71 4.836% * 0.0755% (0.20 0.02 0.02) = 0.022% HA LYS+ 108 - HN GLN 102 15.15 +/- 2.53 1.788% * 0.1856% (0.48 0.02 0.02) = 0.020% HA HIS+ 8 - HN GLN 102 18.60 +/- 3.58 0.903% * 0.3308% (0.86 0.02 0.02) = 0.018% HA ALA 11 - HN GLN 102 17.98 +/- 4.55 1.065% * 0.2313% (0.60 0.02 0.02) = 0.015% HA LYS+ 44 - HN GLN 102 14.06 +/- 2.74 2.730% * 0.0638% (0.17 0.02 0.02) = 0.011% HA GLU- 56 - HN GLN 102 15.30 +/- 4.48 2.428% * 0.0668% (0.17 0.02 0.02) = 0.010% HA HIS+ 4 - HN GLN 102 19.04 +/- 4.52 0.990% * 0.1301% (0.34 0.02 0.02) = 0.008% Distance limit 4.75 A violated in 6 structures by 0.88 A, kept. Peak 46 (4.30, 8.39, 127.99 ppm): 11 chemical-shift based assignments, quality = 0.357, support = 3.96, residual support = 26.3: HA ASN 89 - HN ALA 103 4.74 +/- 1.25 24.408% * 55.1374% (0.36 5.26 39.07) = 63.728% kept HA VAL 73 - HN ALA 103 7.04 +/- 2.82 19.365% * 21.6593% (0.34 2.18 0.60) = 19.862% kept * HA PRO 104 - HN ALA 103 4.92 +/- 0.49 18.878% * 14.9782% (0.42 1.22 9.28) = 13.389% kept HA LEU 90 - HN ALA 103 8.04 +/- 2.00 9.484% * 5.2259% (0.30 0.59 0.02) = 2.347% kept HA THR 106 - HN ALA 103 8.75 +/- 1.66 4.609% * 2.4815% (0.24 0.36 0.02) = 0.542% kept HA ILE 29 - HN ALA 103 10.64 +/- 3.22 9.822% * 0.2126% (0.36 0.02 0.02) = 0.099% HA PRO 112 - HN ALA 103 14.14 +/- 2.77 1.483% * 0.1487% (0.25 0.02 0.02) = 0.010% HA ALA 91 - HN ALA 103 9.22 +/- 2.26 4.374% * 0.0429% (0.07 0.02 0.02) = 0.009% HA SER 85 - HN ALA 103 8.90 +/- 2.36 4.487% * 0.0378% (0.06 0.02 0.02) = 0.008% HD3 PRO 59 - HN ALA 103 14.65 +/- 3.36 1.761% * 0.0378% (0.06 0.02 0.02) = 0.003% HA PRO 52 - HN ALA 103 17.30 +/- 4.84 1.329% * 0.0378% (0.06 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.12 A, kept. Peak 47 (8.38, 8.39, 127.99 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.24) kept Peak 48 (1.30, 8.39, 127.99 ppm): 5 chemical-shift based assignments, quality = 0.332, support = 3.07, residual support = 14.5: O QB ALA 103 - HN ALA 103 2.65 +/- 0.40 66.192% * 94.0106% (0.33 10.0 3.09 14.63) = 98.760% kept HG LEU 74 - HN ALA 103 6.30 +/- 1.63 13.340% * 5.5195% (0.29 1.0 1.34 0.02) = 1.169% kept HB3 LEU 74 - HN ALA 103 6.93 +/- 2.13 14.579% * 0.2691% (0.17 1.0 0.11 0.02) = 0.062% HB2 LYS+ 55 - HN ALA 103 15.71 +/- 6.38 3.353% * 0.0897% (0.32 1.0 0.02 0.38) = 0.005% QG2 THR 46 - HN ALA 103 13.06 +/- 3.03 2.536% * 0.1111% (0.39 1.0 0.02 0.02) = 0.004% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 49 (8.73, 8.74, 127.82 ppm): 1 diagonal assignment: * HN ILE 101 - HN ILE 101 (0.90) kept Peak 50 (4.46, 8.74, 127.82 ppm): 12 chemical-shift based assignments, quality = 0.994, support = 4.5, residual support = 22.5: O HA ILE 100 - HN ILE 101 2.51 +/- 0.25 45.942% * 46.2359% (1.00 10.0 4.16 12.50) = 58.375% kept * O HA ILE 101 - HN ILE 101 2.85 +/- 0.09 31.926% * 46.1332% (1.00 10.0 5.05 37.32) = 40.476% kept HA VAL 73 - HN ILE 101 7.12 +/- 1.90 5.516% * 4.6690% (0.64 1.0 3.16 6.71) = 0.708% kept HA VAL 99 - HN ILE 101 5.73 +/- 0.84 5.793% * 2.7312% (0.80 1.0 1.48 2.65) = 0.435% kept HA ALA 103 - HN ILE 101 8.20 +/- 1.12 1.628% * 0.0437% (0.94 1.0 0.02 1.23) = 0.002% HA ASN 76 - HN ILE 101 8.96 +/- 2.40 5.187% * 0.0103% (0.22 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ILE 101 9.47 +/- 1.69 1.359% * 0.0302% (0.65 1.0 0.02 2.94) = 0.001% HA GLU- 50 - HN ILE 101 14.44 +/- 3.36 0.777% * 0.0427% (0.92 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN ILE 101 13.54 +/- 3.18 0.598% * 0.0458% (0.99 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN ILE 101 13.27 +/- 2.20 0.366% * 0.0446% (0.96 1.0 0.02 0.02) = 0.000% HB THR 24 - HN ILE 101 14.82 +/- 3.28 0.565% * 0.0071% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 101 17.28 +/- 3.19 0.342% * 0.0063% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 51 (2.06, 8.74, 127.82 ppm): 14 chemical-shift based assignments, quality = 0.829, support = 3.2, residual support = 12.4: HB3 GLU- 75 - HN ILE 101 5.75 +/- 2.39 29.189% * 92.5356% (0.84 3.25 12.65) = 98.177% kept HA1 GLY 58 - HN ILE 101 12.50 +/- 4.21 6.634% * 4.1118% (0.15 0.83 0.02) = 0.991% kept HB3 LYS+ 120 - HN ILE 101 14.95 +/- 7.10 16.799% * 0.4116% (0.61 0.02 0.02) = 0.251% kept HG3 ARG+ 53 - HN ILE 101 16.89 +/- 4.42 8.615% * 0.6265% (0.92 0.02 0.02) = 0.196% kept HB3 GLU- 10 - HN ILE 101 17.69 +/- 5.04 8.538% * 0.4390% (0.65 0.02 0.02) = 0.136% kept HG3 PRO 86 - HN ILE 101 11.97 +/- 3.47 10.311% * 0.3043% (0.45 0.02 0.02) = 0.114% kept HB2 GLU- 45 - HN ILE 101 15.08 +/- 4.48 2.365% * 0.4928% (0.73 0.02 0.02) = 0.042% HB2 LEU 43 - HN ILE 101 11.85 +/- 2.81 6.394% * 0.1047% (0.15 0.02 0.02) = 0.024% HB VAL 62 - HN ILE 101 16.12 +/- 3.05 1.677% * 0.3043% (0.45 0.02 0.02) = 0.019% HD3 LYS+ 110 - HN ILE 101 16.93 +/- 4.05 2.618% * 0.1692% (0.25 0.02 0.02) = 0.016% HB3 LYS+ 110 - HN ILE 101 15.15 +/- 3.40 2.107% * 0.1692% (0.25 0.02 0.02) = 0.013% HB3 GLU- 107 - HN ILE 101 15.63 +/- 2.77 2.282% * 0.1047% (0.15 0.02 0.02) = 0.009% HB2 LYS+ 110 - HN ILE 101 15.93 +/- 3.16 1.401% * 0.1343% (0.20 0.02 0.02) = 0.007% HB VAL 125 - HN ILE 101 19.37 +/- 6.01 1.069% * 0.0919% (0.14 0.02 0.02) = 0.004% Distance limit 4.20 A violated in 3 structures by 0.52 A, kept. Peak 52 (0.85, 8.74, 127.82 ppm): 14 chemical-shift based assignments, quality = 0.935, support = 4.22, residual support = 34.4: * O HB ILE 101 - HN ILE 101 3.33 +/- 0.59 30.649% * 79.0483% (1.00 10.0 4.19 37.32) = 82.708% kept QG2 ILE 100 - HN ILE 101 3.55 +/- 0.77 26.222% * 11.6996% (0.76 1.0 3.87 12.50) = 10.473% kept HG LEU 74 - HN ILE 101 4.07 +/- 1.23 22.522% * 8.8274% (0.43 1.0 5.18 33.19) = 6.787% kept QG2 VAL 13 - HN ILE 101 11.87 +/- 3.51 8.611% * 0.0633% (0.80 1.0 0.02 0.02) = 0.019% QG2 VAL 122 - HN ILE 101 13.82 +/- 5.22 3.691% * 0.0354% (0.45 1.0 0.02 0.02) = 0.004% QD1 LEU 90 - HN ILE 101 11.10 +/- 2.19 1.013% * 0.0633% (0.80 1.0 0.02 0.02) = 0.002% QG1 VAL 13 - HN ILE 101 12.16 +/- 3.01 2.184% * 0.0244% (0.31 1.0 0.02 0.02) = 0.002% HG3 LYS+ 117 - HN ILE 101 16.24 +/- 6.07 0.601% * 0.0763% (0.96 1.0 0.02 0.02) = 0.002% QD1 ILE 29 - HN ILE 101 9.97 +/- 1.66 1.346% * 0.0325% (0.41 1.0 0.02 0.02) = 0.001% HG2 LYS+ 117 - HN ILE 101 16.57 +/- 5.88 0.476% * 0.0686% (0.87 1.0 0.02 0.02) = 0.001% QG2 VAL 47 - HN ILE 101 11.43 +/- 2.62 1.356% * 0.0138% (0.17 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HN ILE 101 14.09 +/- 3.03 0.636% * 0.0176% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 101 16.28 +/- 5.00 0.431% * 0.0156% (0.20 1.0 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN ILE 101 17.39 +/- 3.94 0.262% * 0.0138% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.25 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 = 4.98, residual support = 26.0: HG12 ILE 101 - HN ILE 101 3.66 +/- 0.76 43.371% * 54.0222% (0.65 5.44 37.32) = 54.358% kept * HB ILE 100 - HN ILE 101 3.58 +/- 0.86 44.513% * 44.1368% (0.65 4.44 12.50) = 45.581% kept HG LEU 23 - HN ILE 101 11.09 +/- 2.19 3.250% * 0.1740% (0.57 0.02 0.02) = 0.013% HB3 LEU 17 - HN ILE 101 13.01 +/- 3.71 1.764% * 0.2665% (0.87 0.02 0.02) = 0.011% HB2 LEU 67 - HN ILE 101 11.93 +/- 3.38 1.896% * 0.1988% (0.65 0.02 0.02) = 0.009% HG3 LYS+ 78 - HN ILE 101 13.31 +/- 2.86 1.283% * 0.2837% (0.92 0.02 0.02) = 0.008% HD3 LYS+ 32 - HN ILE 101 14.15 +/- 2.80 1.274% * 0.2348% (0.76 0.02 0.02) = 0.007% HG2 LYS+ 110 - HN ILE 101 16.46 +/- 3.68 0.878% * 0.3012% (0.98 0.02 0.02) = 0.006% HG3 LYS+ 110 - HN ILE 101 16.04 +/- 3.42 0.738% * 0.2965% (0.96 0.02 0.02) = 0.005% HB3 LYS+ 32 - HN ILE 101 14.31 +/- 2.40 1.034% * 0.0854% (0.28 0.02 0.02) = 0.002% Distance limit 4.42 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 = 0.79, support = 4.97, residual support = 33.2: HG LEU 74 - HN ILE 101 4.07 +/- 1.23 52.594% * 93.1472% (0.83 5.18 33.19) = 94.329% kept HB3 LEU 74 - HN ILE 101 4.57 +/- 1.44 44.934% * 6.5367% (0.20 1.52 33.19) = 5.656% kept HG2 LYS+ 32 - HN ILE 101 13.48 +/- 2.91 2.471% * 0.3161% (0.73 0.02 0.02) = 0.015% Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Peak 55 (0.71, 8.74, 127.82 ppm): 14 chemical-shift based assignments, quality = 0.893, support = 5.73, residual support = 36.7: * QG2 ILE 101 - HN ILE 101 2.61 +/- 0.72 44.958% * 84.5299% (0.94 5.82 37.32) = 93.027% kept HG LEU 74 - HN ILE 101 4.07 +/- 1.23 21.070% * 11.5921% (0.15 5.18 33.19) = 5.979% kept QD1 ILE 68 - HN ILE 101 6.92 +/- 2.47 17.684% * 2.1735% (0.57 0.25 0.02) = 0.941% kept QG2 ILE 48 - HN ILE 101 10.69 +/- 2.64 1.651% * 0.3041% (0.99 0.02 0.02) = 0.012% HG LEU 67 - HN ILE 101 12.60 +/- 4.00 1.528% * 0.1985% (0.65 0.02 0.02) = 0.007% QD1 LEU 9 - HN ILE 101 14.12 +/- 3.74 1.874% * 0.1152% (0.37 0.02 0.02) = 0.005% QD2 LEU 9 - HN ILE 101 14.92 +/- 4.00 1.093% * 0.1737% (0.57 0.02 0.02) = 0.005% QG2 VAL 94 - HN ILE 101 7.46 +/- 1.38 3.340% * 0.0537% (0.17 0.02 0.02) = 0.004% QG2 VAL 40 - HN ILE 101 14.33 +/- 3.16 0.690% * 0.2457% (0.80 0.02 0.02) = 0.004% HB2 LEU 9 - HN ILE 101 16.95 +/- 4.70 0.745% * 0.2108% (0.69 0.02 0.02) = 0.004% HG2 PRO 59 - HN ILE 101 14.82 +/- 4.60 0.734% * 0.2108% (0.69 0.02 0.13) = 0.004% QD1 ILE 19 - HN ILE 101 8.44 +/- 1.61 2.074% * 0.0683% (0.22 0.02 0.02) = 0.003% HG3 LYS+ 66 - HN ILE 101 12.67 +/- 4.49 1.060% * 0.0765% (0.25 0.02 0.02) = 0.002% HG12 ILE 19 - HN ILE 101 9.95 +/- 1.67 1.498% * 0.0473% (0.15 0.02 0.02) = 0.002% Distance limit 4.72 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 = 0.726, support = 5.53, residual support = 37.3: * HG13 ILE 101 - HN ILE 101 3.81 +/- 0.59 35.931% * 66.0733% (0.94 5.54 37.32) = 52.204% kept QD1 ILE 101 - HN ILE 101 2.82 +/- 1.06 64.069% * 33.9267% (0.49 5.53 37.32) = 47.796% kept Distance limit 5.07 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 = 0.814, support = 2.69, residual support = 15.6: * O HA ALA 103 - HN ALA 103 2.64 +/- 0.25 50.360% * 73.3659% (0.84 10.0 2.55 14.63) = 91.215% kept HA ASN 89 - HN ALA 103 4.74 +/- 1.25 18.547% * 12.4734% (0.54 1.0 5.26 39.07) = 5.711% kept HA VAL 73 - HN ALA 103 7.04 +/- 2.82 18.209% * 4.8710% (0.51 1.0 2.18 0.60) = 2.190% kept HA ILE 101 - HN ALA 103 6.22 +/- 0.23 3.962% * 8.9195% (0.77 1.0 2.63 1.23) = 0.872% kept HA LYS+ 32 - HN ALA 103 11.23 +/- 3.11 1.673% * 0.0732% (0.84 1.0 0.02 0.02) = 0.003% HA ILE 100 - HN ALA 103 8.58 +/- 0.74 1.593% * 0.0694% (0.79 1.0 0.02 0.02) = 0.003% HA PRO 86 - HN ALA 103 10.54 +/- 2.12 1.136% * 0.0719% (0.82 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HN ALA 103 14.66 +/- 4.37 1.211% * 0.0561% (0.64 1.0 0.02 0.02) = 0.002% HA VAL 99 - HN ALA 103 10.58 +/- 1.10 0.888% * 0.0445% (0.51 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN ALA 103 11.96 +/- 2.63 0.926% * 0.0275% (0.31 1.0 0.02 0.02) = 0.001% HA SER 77 - HN ALA 103 13.65 +/- 3.05 1.200% * 0.0113% (0.13 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 103 17.40 +/- 3.86 0.295% * 0.0163% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.324, support = 3.04, residual support = 14.2: O QB ALA 103 - HN ALA 103 2.65 +/- 0.40 58.803% * 87.0332% (0.31 10.0 3.09 14.63) = 97.106% kept HG LEU 74 - HN ALA 103 6.30 +/- 1.63 12.004% * 11.3762% (0.61 1.0 1.34 0.02) = 2.591% kept HB3 LEU 74 - HN ALA 103 6.93 +/- 2.13 13.085% * 1.0801% (0.70 1.0 0.11 0.02) = 0.268% kept HG2 LYS+ 32 - HN ALA 103 11.24 +/- 3.98 11.041% * 0.0645% (0.23 1.0 0.02 0.02) = 0.014% HB2 LYS+ 55 - HN ALA 103 15.71 +/- 6.38 2.778% * 0.2319% (0.84 1.0 0.02 0.38) = 0.012% QG2 THR 46 - HN ALA 103 13.06 +/- 3.03 2.289% * 0.2141% (0.77 1.0 0.02 0.02) = 0.009% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.89, 8.36, 127.86 ppm): 10 chemical-shift based assignments, quality = 0.413, support = 4.02, residual support = 15.7: HB3 GLN 102 - HN ALA 103 3.16 +/- 0.62 62.225% * 72.6353% (0.38 4.33 17.01) = 91.659% kept HG2 GLU- 18 - HN ALA 103 9.68 +/- 4.92 17.291% * 23.0366% (0.83 0.62 1.10) = 8.078% kept HB3 GLN 16 - HN ALA 103 11.84 +/- 3.58 10.147% * 0.7461% (0.84 0.02 0.02) = 0.154% kept HB3 ARG+ 84 - HN ALA 103 12.15 +/- 2.26 2.833% * 0.5715% (0.64 0.02 0.02) = 0.033% HG3 LYS+ 120 - HN ALA 103 15.77 +/- 4.11 1.624% * 0.5988% (0.67 0.02 0.02) = 0.020% HB3 MET 118 - HN ALA 103 13.28 +/- 3.37 1.669% * 0.4838% (0.54 0.02 0.02) = 0.016% HB3 GLU- 54 - HN ALA 103 16.57 +/- 6.42 2.058% * 0.3640% (0.41 0.02 0.02) = 0.015% HB2 GLU- 10 - HN ALA 103 18.49 +/- 5.16 1.045% * 0.7074% (0.79 0.02 0.02) = 0.015% HB3 CYS 123 - HN ALA 103 18.33 +/- 3.87 0.642% * 0.6487% (0.73 0.02 0.02) = 0.008% HD3 LYS+ 63 - HN ALA 103 20.13 +/- 4.57 0.467% * 0.2079% (0.23 0.02 0.02) = 0.002% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 60 (8.35, 8.36, 127.86 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.38) kept Peak 61 (4.76, 8.36, 127.86 ppm): 9 chemical-shift based assignments, quality = 0.231, support = 5.23, residual support = 38.8: HA ASN 89 - HN ALA 103 4.74 +/- 1.25 53.062% * 94.3904% (0.23 5.26 39.07) = 99.355% kept HA ASN 15 - HN ALA 103 12.76 +/- 3.97 16.939% * 0.6866% (0.44 0.02 0.02) = 0.231% kept HA PRO 116 - HN ALA 103 12.06 +/- 3.67 12.835% * 0.6352% (0.41 0.02 0.02) = 0.162% kept HA ASP- 115 - HN ALA 103 13.45 +/- 4.04 4.327% * 0.8442% (0.54 0.02 0.02) = 0.072% HA VAL 40 - HN ALA 103 14.92 +/- 3.08 3.545% * 0.9973% (0.64 0.02 0.02) = 0.070% HA MET 118 - HN ALA 103 14.13 +/- 3.08 3.074% * 0.8964% (0.58 0.02 0.02) = 0.055% HA HIS+ 5 - HN ALA 103 21.46 +/- 5.06 1.319% * 0.8964% (0.58 0.02 0.02) = 0.023% HA LYS+ 113 - HN ALA 103 13.99 +/- 3.18 2.790% * 0.3628% (0.23 0.02 0.02) = 0.020% HA HIS+ 7 - HN ALA 103 19.96 +/- 5.01 2.109% * 0.2905% (0.19 0.02 0.02) = 0.012% Distance limit 5.35 A violated in 1 structures by 0.14 A, kept. Peak 62 (2.14, 8.36, 127.86 ppm): 8 chemical-shift based assignments, quality = 0.763, support = 3.47, residual support = 15.9: * HG3 GLN 102 - HN ALA 103 4.34 +/- 0.98 32.353% * 79.9382% (0.83 3.76 17.01) = 86.938% kept HG2 PRO 104 - HN ALA 103 5.18 +/- 0.97 25.310% * 12.9507% (0.31 1.61 9.28) = 11.019% kept HA1 GLY 58 - HN ALA 103 13.06 +/- 4.23 9.009% * 5.5495% (0.20 1.08 2.79) = 1.681% kept HB2 ASP- 28 - HN ALA 103 9.98 +/- 3.66 14.947% * 0.3844% (0.75 0.02 0.02) = 0.193% kept HB3 LYS+ 78 - HN ALA 103 14.64 +/- 3.14 5.666% * 0.4055% (0.79 0.02 0.02) = 0.077% HB3 GLU- 75 - HN ALA 103 9.52 +/- 1.95 5.457% * 0.3025% (0.59 0.02 0.02) = 0.055% HB VAL 47 - HN ALA 103 13.62 +/- 2.58 1.559% * 0.3844% (0.75 0.02 0.02) = 0.020% HG3 GLN 16 - HN ALA 103 11.43 +/- 2.99 5.699% * 0.0848% (0.17 0.02 0.02) = 0.016% Distance limit 5.07 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 = 4.92, residual support = 17.0: * HN GLN 102 - HN ALA 103 4.39 +/- 0.19 98.216% * 99.8588% (0.82 4.92 17.01) = 99.997% kept HN ASP- 36 - HN ALA 103 18.54 +/- 3.02 1.784% * 0.1412% (0.29 0.02 0.02) = 0.003% Distance limit 5.01 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 = 1.9, residual support = 4.43: * O HA MET 97 - HN MET 97 2.87 +/- 0.07 83.201% * 97.4757% (0.49 10.0 1.90 4.44) = 99.576% kept HA THR 95 - HN MET 97 5.58 +/- 0.77 14.096% * 2.4444% (0.25 1.0 0.93 0.99) = 0.423% kept HA ASN 89 - HN MET 97 11.72 +/- 2.14 1.644% * 0.0431% (0.20 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN MET 97 16.08 +/- 3.94 1.059% * 0.0369% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.66, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 2.55, residual support = 4.44: * O HB3 MET 97 - HN MET 97 2.99 +/- 0.39 74.879% * 99.5478% (0.92 10.0 2.55 4.44) = 99.978% kept HB2 HIS+ 8 - HN MET 97 19.00 +/- 6.81 7.884% * 0.1078% (1.00 1.0 0.02 0.02) = 0.011% HB3 ARG+ 22 - HN MET 97 12.07 +/- 3.12 2.832% * 0.0935% (0.87 1.0 0.02 0.02) = 0.004% HB3 MET 126 - HN MET 97 17.02 +/- 9.61 3.048% * 0.0783% (0.73 1.0 0.02 0.02) = 0.003% HB VAL 99 - HN MET 97 8.33 +/- 1.39 7.861% * 0.0240% (0.22 1.0 0.02 0.24) = 0.003% HG3 ARG+ 84 - HN MET 97 16.15 +/- 2.69 0.742% * 0.1078% (1.00 1.0 0.02 0.02) = 0.001% HG LEU 23 - HN MET 97 14.26 +/- 3.63 2.207% * 0.0166% (0.15 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN MET 97 19.53 +/- 3.65 0.547% * 0.0240% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.69, 8.96, 127.54 ppm): 9 chemical-shift based assignments, quality = 0.968, support = 2.47, residual support = 5.06: QD1 ILE 19 - HN MET 97 6.46 +/- 3.39 22.657% * 39.0895% (1.00 2.94 6.51) = 48.417% kept HG12 ILE 19 - HN MET 97 7.72 +/- 3.42 12.105% * 39.2584% (0.97 3.06 6.51) = 25.980% kept QG2 VAL 94 - HN MET 97 4.69 +/- 0.77 29.119% * 13.7232% (0.98 1.05 0.98) = 21.846% kept QG2 ILE 101 - HN MET 97 8.43 +/- 1.86 9.041% * 4.6153% (0.41 0.84 0.02) = 2.281% kept HG LEU 67 - HN MET 97 11.95 +/- 3.78 8.896% * 1.7113% (0.76 0.17 0.02) = 0.832% kept HB2 LEU 9 - HN MET 97 17.25 +/- 6.41 8.909% * 1.1868% (0.73 0.12 0.02) = 0.578% kept HG2 PRO 59 - HN MET 97 16.63 +/- 4.38 2.762% * 0.1933% (0.73 0.02 0.02) = 0.029% QG2 ILE 48 - HN MET 97 11.73 +/- 2.61 4.403% * 0.0822% (0.31 0.02 0.02) = 0.020% QG1 VAL 62 - HN MET 97 13.71 +/- 3.25 2.108% * 0.1401% (0.53 0.02 0.02) = 0.016% Distance limit 4.16 A violated in 0 structures by 0.15 A, kept. Peak 70 (4.69, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.775, support = 0.02, residual support = 0.02: HA GLN 16 - HN MET 97 13.41 +/- 3.95 17.152% * 21.5385% (0.99 0.02 0.02) = 30.846% kept HA THR 61 - HN MET 97 15.55 +/- 3.23 10.607% * 21.6826% (1.00 0.02 0.02) = 19.203% kept HA TYR 83 - HN MET 97 13.45 +/- 3.04 13.811% * 14.9270% (0.69 0.02 0.02) = 17.213% kept HA ASN 89 - HN MET 97 11.72 +/- 2.14 17.035% * 7.8219% (0.36 0.02 0.02) = 11.126% kept HA ASN 119 - HN MET 97 17.63 +/- 3.91 5.513% * 21.5385% (0.99 0.02 0.02) = 9.916% kept HA2 GLY 30 - HN MET 97 11.49 +/- 2.73 19.215% * 3.3530% (0.15 0.02 0.02) = 5.380% kept HA LYS+ 120 - HN MET 97 16.90 +/- 4.48 9.305% * 4.3005% (0.20 0.02 0.02) = 3.341% kept HA ASP- 36 - HN MET 97 17.50 +/- 4.49 7.362% * 4.8380% (0.22 0.02 0.02) = 2.974% kept Distance limit 4.97 A violated in 18 structures by 3.05 A, eliminated. Peak unassigned. Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.447, support = 1.69, residual support = 10.4: HA HIS+ 98 - HN MET 97 5.01 +/- 0.37 63.156% * 94.8975% (0.45 1.71 10.51) = 98.695% kept HA ALA 33 - HN MET 97 12.93 +/- 3.70 14.296% * 4.3405% (0.31 0.11 0.02) = 1.022% kept HA GLN 102 - HN MET 97 9.61 +/- 2.99 22.548% * 0.7620% (0.31 0.02 0.02) = 0.283% kept Distance limit 4.20 A violated in 2 structures by 0.64 A, kept. Peak 72 (5.26, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.139: HA PHE 21 - HN MET 97 9.98 +/- 2.18 100.000% *100.0000% (0.98 0.02 0.14) = 100.000% kept Distance limit 4.87 A violated in 19 structures by 5.12 A, eliminated. Peak unassigned. Peak 73 (8.60, 8.96, 127.54 ppm): 5 chemical-shift based assignments, quality = 0.973, support = 0.899, residual support = 1.18: HN LYS+ 20 - HN MET 97 7.97 +/- 2.03 38.272% * 97.1385% (0.98 0.91 1.19) = 98.910% kept HN VAL 73 - HN MET 97 7.94 +/- 3.03 38.512% * 0.6061% (0.28 0.02 1.25) = 0.621% kept HN THR 39 - HN MET 97 14.89 +/- 3.90 11.058% * 0.9774% (0.45 0.02 0.02) = 0.288% kept HN VAL 80 - HN MET 97 15.73 +/- 3.12 4.246% * 0.8962% (0.41 0.02 0.02) = 0.101% kept HN SER 85 - HN MET 97 14.96 +/- 2.92 7.912% * 0.3818% (0.18 0.02 0.02) = 0.080% Distance limit 4.87 A violated in 6 structures by 1.20 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): 9 chemical-shift based assignments, quality = 0.969, support = 1.0, residual support = 3.3: * O HA MET 126 - HN MET 126 2.64 +/- 0.24 94.061% * 99.2263% (0.97 10.0 1.00 3.30) = 99.993% kept HA GLU- 64 - HN MET 126 26.07 +/-10.11 1.455% * 0.1780% (0.87 1.0 0.02 0.02) = 0.003% HA ASP- 82 - HN MET 126 18.51 +/- 5.77 0.847% * 0.1284% (0.63 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN MET 126 20.17 +/- 6.04 0.541% * 0.1898% (0.93 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN MET 126 17.61 +/- 6.52 1.809% * 0.0399% (0.19 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN MET 126 22.79 +/- 8.27 0.598% * 0.0577% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN MET 126 22.56 +/- 5.21 0.269% * 0.0745% (0.36 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN MET 126 24.79 +/- 8.21 0.272% * 0.0613% (0.30 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN MET 126 27.78 +/- 6.89 0.148% * 0.0442% (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 80 (1.61, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (8.34, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.85, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (4.66, 8.88, 126.48 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 3.25, residual support = 15.6: * O HA ASP- 36 - HN ASP- 36 2.50 +/- 0.24 95.106% * 99.6485% (1.00 10.0 3.25 15.58) = 99.997% kept HA LYS+ 120 - HN ASP- 36 24.30 +/- 8.49 1.898% * 0.0994% (1.00 1.0 0.02 0.02) = 0.002% HA LYS+ 20 - HN ASP- 36 15.59 +/- 1.58 0.436% * 0.0798% (0.80 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ASP- 36 17.84 +/- 4.16 0.526% * 0.0390% (0.39 1.0 0.02 0.02) = 0.000% HA GLN 16 - HN ASP- 36 14.08 +/- 3.19 1.044% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN ASP- 36 23.92 +/- 7.38 0.525% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN ASP- 36 23.70 +/- 3.93 0.170% * 0.0684% (0.69 1.0 0.02 0.02) = 0.000% HA THR 61 - HN ASP- 36 19.15 +/- 2.97 0.295% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.39 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 3.47 +/- 0.36 95.801% * 97.9903% (0.14 10.0 3.08 15.58) = 99.987% kept HA1 GLY 58 - HN ASP- 36 21.36 +/- 2.81 0.515% * 0.7240% (1.00 1.0 0.02 0.02) = 0.004% HE2 LYS+ 20 - HN ASP- 36 16.95 +/- 2.84 1.145% * 0.2235% (0.31 1.0 0.02 0.02) = 0.003% HB3 ASP- 82 - HN ASP- 36 26.10 +/- 4.29 0.325% * 0.7176% (0.99 1.0 0.02 0.02) = 0.002% HE2 LYS+ 120 - HN ASP- 36 27.69 +/- 8.76 1.519% * 0.1433% (0.20 1.0 0.02 0.02) = 0.002% HB2 ASP- 25 - HN ASP- 36 25.08 +/- 4.17 0.695% * 0.2013% (0.28 1.0 0.02 0.02) = 0.001% Distance limit 4.78 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 = 0.903, support = 3.08, residual support = 15.6: * O HB2 ASP- 36 - HN ASP- 36 3.30 +/- 0.72 51.185% * 87.2101% (1.00 10.0 3.08 15.58) = 88.748% kept O HB3 ASP- 36 - HN ASP- 36 3.47 +/- 0.36 44.763% * 12.6378% (0.14 10.0 3.08 15.58) = 11.247% kept HB2 ASP- 115 - HN ASP- 36 21.27 +/- 7.63 3.692% * 0.0599% (0.69 1.0 0.02 0.02) = 0.004% HA1 GLY 58 - HN ASP- 36 21.36 +/- 2.81 0.228% * 0.0804% (0.92 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ASP- 36 27.57 +/- 4.96 0.131% * 0.0118% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 87 (4.28, 8.88, 126.48 ppm): 15 chemical-shift based assignments, quality = 0.791, support = 0.02, residual support = 0.02: HA VAL 65 - HN ASP- 36 17.83 +/- 5.24 12.046% * 8.5373% (0.87 0.02 0.02) = 15.487% kept HA ALA 91 - HN ASP- 36 18.36 +/- 5.23 8.597% * 9.3102% (0.94 0.02 0.02) = 12.053% kept HA LEU 90 - HN ASP- 36 18.02 +/- 4.80 9.453% * 7.5216% (0.76 0.02 0.02) = 10.707% kept HA ASN 89 - HN ASP- 36 17.84 +/- 4.16 7.372% * 8.6558% (0.88 0.02 0.02) = 9.609% kept HA THR 106 - HN ASP- 36 20.94 +/- 5.48 7.091% * 8.8267% (0.90 0.02 0.02) = 9.426% kept HA VAL 73 - HN ASP- 36 17.54 +/- 2.85 8.389% * 6.7081% (0.68 0.02 0.02) = 8.475% kept HA SER 85 - HN ASP- 36 21.94 +/- 5.47 4.497% * 9.0854% (0.92 0.02 0.02) = 6.153% kept HD3 PRO 59 - HN ASP- 36 22.03 +/- 2.91 4.383% * 9.0854% (0.92 0.02 0.02) = 5.997% kept HA PRO 52 - HN ASP- 36 24.59 +/- 2.95 3.639% * 9.0854% (0.92 0.02 0.02) = 4.979% kept HA ARG+ 84 - HN ASP- 36 23.82 +/- 5.15 3.214% * 8.2208% (0.83 0.02 0.02) = 3.979% kept HA GLU- 75 - HN ASP- 36 21.87 +/- 2.63 4.599% * 5.1781% (0.53 0.02 0.02) = 3.586% kept HA PRO 104 - HN ASP- 36 18.67 +/- 4.12 6.459% * 3.0377% (0.31 0.02 0.02) = 2.955% kept HA GLU- 56 - HN ASP- 36 23.53 +/- 4.32 5.552% * 3.0377% (0.31 0.02 0.02) = 2.540% kept HA2 GLY 114 - HN ASP- 36 22.46 +/- 7.25 6.809% * 2.1912% (0.22 0.02 0.02) = 2.247% kept HA HIS+ 4 - HN ASP- 36 21.25 +/- 6.24 7.901% * 1.5186% (0.15 0.02 0.02) = 1.807% kept Distance limit 4.53 A violated in 19 structures by 6.29 A, eliminated. Peak unassigned. Peak 88 (7.76, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.996, support = 4.65, residual support = 20.7: * T HN ALA 37 - HN ASP- 36 2.81 +/- 0.85 92.765% * 99.7811% (1.00 10.00 4.65 20.67) = 99.995% kept HN SER 124 - HN ASP- 36 25.78 +/- 8.41 2.189% * 0.1000% (1.00 1.00 0.02 0.02) = 0.002% HN VAL 125 - HN ASP- 36 26.27 +/- 8.57 1.784% * 0.0991% (0.99 1.00 0.02 0.02) = 0.002% HN ALA 42 - HN ASP- 36 11.28 +/- 1.79 3.261% * 0.0198% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 5.11 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 = 0.998, support = 2.53, residual support = 3.29: * O HB3 PRO 35 - HN ASP- 36 3.71 +/- 0.50 69.418% * 98.0340% (1.00 10.0 2.54 3.30) = 99.679% kept HB2 PRO 116 - HN ASP- 36 20.72 +/- 7.21 16.873% * 1.2621% (0.76 1.0 0.34 0.02) = 0.312% kept HD3 LYS+ 63 - HN ASP- 36 22.15 +/- 5.89 1.278% * 0.0785% (0.80 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HN ASP- 36 26.49 +/- 8.24 4.087% * 0.0218% (0.22 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN ASP- 36 17.47 +/- 2.50 0.885% * 0.0946% (0.96 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN ASP- 36 23.18 +/- 7.16 1.215% * 0.0673% (0.69 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN ASP- 36 21.62 +/- 2.79 0.675% * 0.0961% (0.98 1.0 0.02 0.02) = 0.001% HB3 MET 118 - HN ASP- 36 22.82 +/- 7.68 1.597% * 0.0403% (0.41 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN ASP- 36 13.92 +/- 1.47 1.710% * 0.0244% (0.25 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN ASP- 36 19.44 +/- 3.14 0.695% * 0.0595% (0.61 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN ASP- 36 24.18 +/- 4.57 0.346% * 0.0946% (0.96 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASP- 36 21.47 +/- 2.96 0.517% * 0.0440% (0.45 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASP- 36 24.60 +/- 4.25 0.320% * 0.0555% (0.57 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ASP- 36 23.08 +/- 3.43 0.383% * 0.0273% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.23 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 = 0.82, support = 0.02, residual support = 0.02: HB3 LEU 43 - HN ASP- 36 11.70 +/- 1.90 21.448% * 13.0500% (0.94 0.02 0.02) = 27.882% kept HB VAL 87 - HN ASP- 36 20.96 +/- 7.53 13.569% * 12.3722% (0.90 0.02 0.02) = 16.724% kept HB2 LEU 43 - HN ASP- 36 12.24 +/- 1.89 19.018% * 8.3674% (0.61 0.02 0.02) = 15.852% kept HB VAL 65 - HN ASP- 36 17.80 +/- 5.31 12.227% * 12.7348% (0.92 0.02 0.02) = 15.511% kept HG3 GLU- 56 - HN ASP- 36 23.20 +/- 4.05 4.736% * 12.7348% (0.92 0.02 0.02) = 6.009% kept HB3 GLU- 75 - HN ASP- 36 21.14 +/- 2.80 4.177% * 13.5884% (0.98 0.02 0.02) = 5.654% kept HD3 LYS+ 110 - HN ASP- 36 23.85 +/- 6.28 5.559% * 6.1849% (0.45 0.02 0.02) = 3.425% kept HB2 LYS+ 110 - HN ASP- 36 23.57 +/- 6.21 4.644% * 7.2581% (0.53 0.02 0.02) = 3.358% kept HB VAL 125 - HN ASP- 36 26.80 +/- 8.50 3.355% * 8.9244% (0.65 0.02 0.02) = 2.983% kept HB3 LYS+ 120 - HN ASP- 36 24.72 +/- 8.38 7.210% * 2.1286% (0.15 0.02 0.02) = 1.529% kept HA1 GLY 58 - HN ASP- 36 21.36 +/- 2.81 4.056% * 2.6565% (0.19 0.02 0.02) = 1.073% kept Distance limit 5.50 A violated in 18 structures by 3.89 A, eliminated. Peak unassigned. Peak 91 (4.26, 8.78, 126.61 ppm): 17 chemical-shift based assignments, quality = 0.684, support = 3.75, residual support = 4.91: HA VAL 73 - HN THR 95 6.17 +/- 2.91 28.371% * 47.3219% (0.58 4.30 6.46) = 64.951% kept HA ASN 89 - HN THR 95 8.66 +/- 2.03 14.710% * 47.5432% (0.89 2.83 2.10) = 33.834% kept HA LYS+ 108 - HN THR 95 14.05 +/- 5.11 9.566% * 0.9567% (0.52 0.10 0.02) = 0.443% kept HA LEU 90 - HN THR 95 10.61 +/- 2.25 9.006% * 0.6794% (0.20 0.18 0.02) = 0.296% kept HA GLU- 75 - HN THR 95 10.79 +/- 2.37 5.926% * 0.3751% (0.99 0.02 0.02) = 0.108% kept HA2 GLY 114 - HN THR 95 15.10 +/- 4.74 4.863% * 0.3010% (0.80 0.02 0.02) = 0.071% HA ALA 91 - HN THR 95 10.54 +/- 1.18 4.777% * 0.2873% (0.76 0.02 0.02) = 0.066% HA THR 106 - HN THR 95 10.42 +/- 3.23 10.041% * 0.1160% (0.31 0.02 0.02) = 0.056% HA SER 85 - HN THR 95 12.07 +/- 2.10 3.189% * 0.3010% (0.80 0.02 0.02) = 0.046% HA ARG+ 84 - HN THR 95 13.08 +/- 2.24 2.420% * 0.3372% (0.89 0.02 0.02) = 0.039% HA VAL 65 - HN THR 95 16.25 +/- 3.33 1.941% * 0.3261% (0.86 0.02 0.02) = 0.031% HD3 PRO 59 - HN THR 95 18.24 +/- 2.93 0.990% * 0.3010% (0.80 0.02 0.02) = 0.014% HA GLU- 56 - HN THR 95 19.81 +/- 3.92 0.804% * 0.3372% (0.89 0.02 0.02) = 0.013% HA HIS+ 4 - HN THR 95 20.86 +/- 5.35 0.938% * 0.2582% (0.68 0.02 0.02) = 0.012% HA PRO 59 - HN THR 95 17.93 +/- 3.28 1.028% * 0.1830% (0.48 0.02 0.02) = 0.009% HA PRO 52 - HN THR 95 22.05 +/- 3.26 0.480% * 0.3010% (0.80 0.02 0.02) = 0.007% HA HIS+ 8 - HN THR 95 19.92 +/- 5.75 0.952% * 0.0744% (0.20 0.02 0.02) = 0.003% Distance limit 3.49 A violated in 5 structures by 1.32 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): 8 chemical-shift based assignments, quality = 0.995, support = 2.95, residual support = 17.4: * O HB THR 95 - HN THR 95 2.60 +/- 0.47 78.462% * 87.3986% (1.00 10.0 2.95 17.58) = 98.683% kept HA ASN 89 - HN THR 95 8.66 +/- 2.03 7.449% * 12.1905% (0.98 1.0 2.83 2.10) = 1.307% kept HB3 SER 77 - HN THR 95 12.99 +/- 4.16 3.154% * 0.0863% (0.98 1.0 0.02 0.02) = 0.004% HA1 GLY 92 - HN THR 95 9.04 +/- 0.44 2.408% * 0.0874% (1.00 1.0 0.02 0.02) = 0.003% HA ALA 93 - HN THR 95 6.30 +/- 0.19 6.726% * 0.0195% (0.22 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN THR 95 14.74 +/- 3.44 0.747% * 0.0874% (0.99 1.0 0.02 0.02) = 0.001% HB THR 39 - HN THR 95 16.07 +/- 3.58 0.617% * 0.0635% (0.72 1.0 0.02 0.02) = 0.001% HB3 HIS+ 5 - HN THR 95 23.07 +/- 6.13 0.437% * 0.0668% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.405, support = 3.93, residual support = 11.8: QG2 VAL 94 - HN THR 95 2.19 +/- 0.59 77.903% * 63.6698% (0.41 4.13 12.71) = 92.297% kept QD1 ILE 19 - HN THR 95 6.84 +/- 2.71 18.788% * 19.6904% (0.34 1.54 0.44) = 6.884% kept HG12 ILE 19 - HN THR 95 8.13 +/- 2.57 2.737% * 15.9476% (0.45 0.95 0.44) = 0.812% kept QG1 VAL 62 - HN THR 95 15.00 +/- 3.15 0.572% * 0.6922% (0.92 0.02 0.02) = 0.007% Distance limit 4.23 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 = 0.632, support = 3.73, residual support = 16.1: QG2 THR 95 - HN THR 95 3.20 +/- 0.45 88.564% * 50.0639% (0.60 3.85 17.58) = 91.730% kept HG LEU 74 - HN THR 95 8.87 +/- 1.89 8.011% * 49.8700% (0.95 2.43 0.15) = 8.266% kept QG2 THR 79 - HN THR 95 12.98 +/- 3.70 3.424% * 0.0661% (0.15 0.02 0.02) = 0.005% Distance limit 4.77 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 = 4.09, residual support = 17.5: * O HA THR 95 - HN THR 95 2.90 +/- 0.04 76.562% * 97.3219% (0.99 10.0 4.10 17.58) = 99.755% kept HA ASN 89 - HN THR 95 8.66 +/- 2.03 6.766% * 2.5522% (0.18 1.0 2.83 2.10) = 0.231% kept HA ILE 19 - HN THR 95 8.35 +/- 2.26 9.059% * 0.0745% (0.76 1.0 0.02 0.44) = 0.009% HA SER 69 - HN THR 95 9.46 +/- 4.23 7.614% * 0.0513% (0.52 1.0 0.02 0.02) = 0.005% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 97 (4.40, 8.78, 126.61 ppm): 12 chemical-shift based assignments, quality = 0.91, support = 3.86, residual support = 5.38: HA VAL 73 - HN THR 95 6.17 +/- 2.91 36.615% * 59.7800% (0.95 4.30 6.46) = 77.753% kept HA ASN 89 - HN THR 95 8.66 +/- 2.03 15.756% * 30.4494% (0.74 2.83 2.10) = 17.043% kept HA SER 88 - HN THR 95 10.69 +/- 3.65 16.482% * 8.6717% (0.92 0.64 0.02) = 5.077% kept HA THR 24 - HN THR 95 19.17 +/- 3.79 5.055% * 0.1886% (0.64 0.02 0.02) = 0.034% HA LYS+ 66 - HN THR 95 13.68 +/- 3.28 6.103% * 0.1094% (0.37 0.02 0.02) = 0.024% HA CYS 121 - HN THR 95 14.88 +/- 5.07 5.751% * 0.0995% (0.34 0.02 0.02) = 0.020% HA HIS+ 14 - HN THR 95 16.41 +/- 3.87 1.880% * 0.1769% (0.60 0.02 0.02) = 0.012% HA THR 38 - HN THR 95 15.97 +/- 3.82 5.639% * 0.0577% (0.20 0.02 0.02) = 0.012% HA ALA 37 - HN THR 95 17.31 +/- 4.10 3.034% * 0.0995% (0.34 0.02 0.02) = 0.011% HA ASN 57 - HN THR 95 19.36 +/- 3.99 1.339% * 0.1094% (0.37 0.02 0.02) = 0.005% HA TRP 51 - HN THR 95 20.27 +/- 2.81 0.823% * 0.1769% (0.60 0.02 0.02) = 0.005% HA LYS+ 60 - HN THR 95 18.58 +/- 3.04 1.521% * 0.0811% (0.28 0.02 0.02) = 0.004% Distance limit 4.61 A violated in 4 structures by 0.65 A, kept. Peak 98 (1.84, 8.78, 126.61 ppm): 9 chemical-shift based assignments, quality = 0.723, support = 3.12, residual support = 3.33: HB3 LYS+ 72 - HN THR 95 5.67 +/- 3.58 26.831% * 60.5666% (0.83 3.74 2.97) = 68.763% kept HB VAL 73 - HN THR 95 6.75 +/- 2.85 21.675% * 18.4605% (0.45 2.13 6.46) = 16.932% kept HB2 PRO 104 - HN THR 95 8.32 +/- 2.14 15.328% * 11.9050% (0.80 0.77 0.02) = 7.722% kept HD3 LYS+ 72 - HN THR 95 6.30 +/- 3.80 20.000% * 7.5059% (0.20 1.96 2.97) = 6.352% kept HG3 PRO 112 - HN THR 95 15.20 +/- 5.08 10.011% * 0.3665% (0.94 0.02 0.02) = 0.155% kept HB2 LYS+ 66 - HN THR 95 14.39 +/- 4.02 2.245% * 0.3866% (0.99 0.02 0.02) = 0.037% HB3 PRO 59 - HN THR 95 18.82 +/- 3.68 1.099% * 0.3665% (0.94 0.02 0.02) = 0.017% HB2 PRO 59 - HN THR 95 18.81 +/- 3.26 0.860% * 0.3103% (0.80 0.02 0.02) = 0.011% HD3 LYS+ 117 - HN THR 95 18.21 +/- 3.96 1.950% * 0.1322% (0.34 0.02 0.02) = 0.011% Distance limit 4.94 A violated in 0 structures by 0.09 A, kept. Peak 99 (4.05, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 100 (0.86, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 101 (8.33, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 102 (7.86, 7.85, 126.70 ppm): 1 diagonal assignment: HD22 ASN 89 - HD22 ASN 89 (0.87) kept 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 Reference assignment not found: HN VAL 125 - HN SER 124 Peak 113 (3.88, 7.75, 125.98 ppm): 24 chemical-shift based assignments, quality = 0.851, support = 0.996, residual support = 2.36: * O HA VAL 125 - HN VAL 125 2.86 +/- 0.08 63.782% * 93.4150% (0.85 10.0 1.00 2.37) = 99.222% kept HA VAL 125 - HN SER 124 5.23 +/- 0.22 10.633% * 4.2150% (0.81 1.0 0.47 0.02) = 0.746% kept HB2 SER 77 - HN SER 124 15.69 +/- 6.98 8.037% * 0.0274% (0.12 1.0 0.02 0.02) = 0.004% HA LYS+ 44 - HN VAL 125 22.29 +/- 7.59 1.499% * 0.1329% (0.61 1.0 0.02 0.02) = 0.003% HB2 SER 85 - HN SER 124 16.44 +/- 4.28 1.049% * 0.1594% (0.73 1.0 0.02 0.02) = 0.003% HA LYS+ 44 - HN SER 124 21.28 +/- 7.13 1.241% * 0.1265% (0.58 1.0 0.02 0.02) = 0.003% HD2 PRO 116 - HN SER 124 17.14 +/- 4.66 0.852% * 0.1761% (0.80 1.0 0.02 0.02) = 0.002% HD2 PRO 116 - HN VAL 125 19.23 +/- 5.68 0.794% * 0.1852% (0.84 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HN SER 124 15.49 +/- 6.62 2.796% * 0.0416% (0.19 1.0 0.02 0.02) = 0.002% HD2 PRO 86 - HN SER 124 16.40 +/- 3.55 0.578% * 0.1715% (0.78 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HN VAL 125 16.80 +/- 6.71 2.118% * 0.0437% (0.20 1.0 0.02 0.02) = 0.002% HB2 SER 85 - HN VAL 125 18.83 +/- 4.36 0.477% * 0.1676% (0.76 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN SER 124 17.28 +/- 4.23 0.450% * 0.1639% (0.75 1.0 0.02 0.02) = 0.001% HD2 PRO 86 - HN VAL 125 18.85 +/- 3.63 0.328% * 0.1803% (0.82 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 125 19.36 +/- 4.50 0.311% * 0.1723% (0.79 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN VAL 125 16.88 +/- 7.13 1.762% * 0.0288% (0.13 1.0 0.02 0.02) = 0.001% HA VAL 87 - HN SER 124 17.84 +/- 4.32 0.463% * 0.1078% (0.49 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN SER 124 18.29 +/- 4.16 0.440% * 0.0865% (0.39 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN VAL 125 23.62 +/- 6.66 0.521% * 0.0707% (0.32 1.0 0.02 0.02) = 0.001% HA VAL 87 - HN VAL 125 20.04 +/- 4.78 0.323% * 0.1133% (0.52 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN SER 124 22.30 +/- 5.67 0.404% * 0.0672% (0.31 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HN VAL 125 20.48 +/- 4.20 0.244% * 0.0909% (0.41 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HN SER 124 16.33 +/- 3.33 0.549% * 0.0274% (0.12 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HN VAL 125 18.73 +/- 3.57 0.348% * 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 2.29 +/- 0.03 80.344% * 95.1605% (0.67 10.0 1.00 1.00) = 99.850% kept HA CYS 123 - HN VAL 125 6.08 +/- 0.18 4.333% * 2.1362% (0.63 1.0 0.24 0.02) = 0.121% kept HA SER 77 - HN SER 124 14.97 +/- 6.86 4.362% * 0.1633% (0.57 1.0 0.02 0.02) = 0.009% HA ASN 76 - HN SER 124 15.02 +/- 6.44 1.573% * 0.2248% (0.79 1.0 0.02 0.02) = 0.005% HA ASN 76 - HN VAL 125 16.58 +/- 6.29 1.094% * 0.2128% (0.74 1.0 0.02 0.02) = 0.003% HA SER 77 - HN VAL 125 16.44 +/- 6.68 0.940% * 0.1545% (0.54 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN SER 124 15.15 +/- 5.66 0.936% * 0.1221% (0.43 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN SER 124 21.09 +/- 6.16 0.769% * 0.1250% (0.44 1.0 0.02 0.02) = 0.001% HA ILE 100 - HN SER 124 17.23 +/- 6.06 0.881% * 0.0892% (0.31 1.0 0.02 0.02) = 0.001% HA ILE 101 - HN SER 124 16.61 +/- 5.18 0.739% * 0.0811% (0.28 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN VAL 125 16.81 +/- 5.77 0.489% * 0.1156% (0.40 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN VAL 125 22.47 +/- 6.16 0.402% * 0.1184% (0.41 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN SER 124 17.28 +/- 4.23 0.295% * 0.1484% (0.52 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN SER 124 17.28 +/- 4.25 0.358% * 0.1066% (0.37 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN SER 124 18.20 +/- 4.27 0.282% * 0.1346% (0.47 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 125 18.91 +/- 6.34 0.384% * 0.0844% (0.30 1.0 0.02 0.02) = 0.000% HA ILE 101 - HN VAL 125 18.45 +/- 5.31 0.404% * 0.0767% (0.27 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 125 19.36 +/- 4.50 0.201% * 0.1405% (0.49 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN VAL 125 20.09 +/- 4.72 0.187% * 0.1274% (0.45 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 125 19.65 +/- 4.52 0.214% * 0.1009% (0.35 1.0 0.02 0.02) = 0.000% HB THR 46 - HN VAL 125 24.82 +/- 6.86 0.178% * 0.0694% (0.24 1.0 0.02 0.02) = 0.000% HB THR 46 - HN SER 124 23.82 +/- 6.26 0.166% * 0.0734% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 124 25.91 +/- 7.00 0.125% * 0.0734% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN VAL 125 27.34 +/- 7.36 0.096% * 0.0694% (0.24 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 125 25.79 +/- 6.93 0.132% * 0.0445% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN SER 124 24.39 +/- 6.13 0.116% * 0.0470% (0.16 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 = 0.996, support = 3.96, residual support = 19.3: * O HA ILE 19 - HN LYS+ 20 2.41 +/- 0.21 85.536% * 97.3044% (1.00 10.0 3.97 19.30) = 99.694% kept HA ASN 89 - HN LYS+ 20 7.99 +/- 3.63 9.937% * 2.5279% (0.18 1.0 2.94 2.58) = 0.301% kept HA SER 69 - HN LYS+ 20 8.67 +/- 1.67 2.730% * 0.0898% (0.92 1.0 0.02 0.02) = 0.003% HA THR 95 - HN LYS+ 20 9.94 +/- 1.68 1.797% * 0.0779% (0.80 1.0 0.02 0.02) = 0.002% Distance limit 3.82 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 = 4.81, residual support = 19.3: * QG2 ILE 19 - HN LYS+ 20 3.34 +/- 1.00 100.000% *100.0000% (1.00 4.81 19.30) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.07 A, kept. Peak 126 (0.67, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.582, support = 4.8, residual support = 18.5: QD1 ILE 19 - HN LYS+ 20 3.47 +/- 1.12 40.204% * 43.3738% (0.53 5.34 19.30) = 51.216% kept HG12 ILE 19 - HN LYS+ 20 3.95 +/- 0.96 32.458% * 45.8491% (0.65 4.59 19.30) = 43.709% kept QG2 VAL 94 - HN LYS+ 20 5.98 +/- 1.80 16.557% * 10.3379% (0.61 1.10 3.84) = 5.027% kept QG1 VAL 62 - HN LYS+ 20 11.78 +/- 2.58 4.298% * 0.3080% (1.00 0.02 0.02) = 0.039% HG LEU 67 - HN LYS+ 20 9.59 +/- 1.85 3.956% * 0.0476% (0.15 0.02 0.02) = 0.006% HG2 PRO 59 - HN LYS+ 20 13.77 +/- 3.34 1.724% * 0.0418% (0.14 0.02 0.91) = 0.002% HB2 LEU 9 - HN LYS+ 20 14.89 +/- 3.66 0.803% * 0.0418% (0.14 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 127 (1.35, 8.60, 125.48 ppm): 11 chemical-shift based assignments, quality = 0.6, support = 4.75, residual support = 24.4: O HB3 LYS+ 20 - HN LYS+ 20 3.42 +/- 0.50 19.458% * 35.7397% (0.41 10.0 4.95 26.06) = 35.740% kept HG13 ILE 19 - HN LYS+ 20 3.65 +/- 0.92 20.071% * 20.7222% (0.98 1.0 4.86 19.30) = 21.376% kept * HG3 LYS+ 20 - HN LYS+ 20 3.66 +/- 0.90 19.670% * 19.4421% (0.96 1.0 4.63 26.06) = 19.655% kept O HB2 LYS+ 20 - HN LYS+ 20 3.12 +/- 0.53 24.757% * 15.2248% (0.17 10.0 4.72 26.06) = 19.372% kept HG LEU 74 - HN LYS+ 20 7.59 +/- 2.38 9.482% * 7.7174% (0.56 1.0 3.16 21.53) = 3.761% kept HB2 LEU 17 - HN LYS+ 20 8.29 +/- 1.19 1.764% * 0.8960% (0.76 1.0 0.27 0.02) = 0.081% HG3 ARG+ 22 - HN LYS+ 20 9.24 +/- 1.40 1.550% * 0.0839% (0.96 1.0 0.02 0.31) = 0.007% QB ALA 91 - HN LYS+ 20 9.43 +/- 2.35 1.525% * 0.0726% (0.83 1.0 0.02 0.02) = 0.006% QB ALA 11 - HN LYS+ 20 13.68 +/- 2.77 0.533% * 0.0492% (0.57 1.0 0.02 0.02) = 0.001% QG2 THR 39 - HN LYS+ 20 10.63 +/- 2.21 1.016% * 0.0194% (0.22 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN LYS+ 20 18.33 +/- 3.33 0.174% * 0.0326% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.79, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.394, support = 2.37, residual support = 2.06: HA ASN 89 - HN LYS+ 20 7.99 +/- 3.63 38.724% * 56.9202% (0.25 2.94 2.58) = 78.864% kept HA PRO 116 - HN LYS+ 20 13.28 +/- 4.29 14.516% * 20.4043% (0.96 0.28 0.24) = 10.597% kept HA ASP- 115 - HN LYS+ 20 14.31 +/- 4.78 12.869% * 19.4113% (0.87 0.29 0.02) = 8.938% kept HA ASN 15 - HN LYS+ 20 10.23 +/- 3.03 24.236% * 1.4463% (0.94 0.02 0.02) = 1.254% kept HA LYS+ 113 - HN LYS+ 20 15.45 +/- 4.69 5.589% * 1.5154% (0.99 0.02 0.02) = 0.303% kept HA GLU- 107 - HN LYS+ 20 15.91 +/- 3.05 4.068% * 0.3026% (0.20 0.02 0.02) = 0.044% Distance limit 4.28 A violated in 10 structures by 1.81 A, kept. Peak 129 (1.02, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.665, support = 3.58, residual support = 22.0: * HG2 LYS+ 20 - HN LYS+ 20 4.10 +/- 0.72 42.033% * 37.2788% (0.49 4.39 26.06) = 55.475% kept HG LEU 74 - HN LYS+ 20 7.59 +/- 2.38 20.232% * 48.1586% (0.87 3.16 21.53) = 34.496% kept HG13 ILE 100 - HN LYS+ 20 8.09 +/- 3.61 20.098% * 10.7327% (1.00 0.62 1.27) = 7.637% kept QG1 VAL 99 - HN LYS+ 20 7.34 +/- 2.80 17.638% * 3.8299% (0.76 0.29 0.02) = 2.392% kept Distance limit 4.72 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 = 0.992, support = 3.49, residual support = 25.8: * O HA LYS+ 20 - HN LYS+ 20 2.86 +/- 0.07 81.044% * 94.2351% (1.00 10.0 3.50 26.06) = 98.843% kept HA ASN 89 - HN LYS+ 20 7.99 +/- 3.63 15.980% * 5.5816% (0.40 1.0 2.94 2.58) = 1.154% kept HA LYS+ 120 - HN LYS+ 20 16.22 +/- 4.28 1.007% * 0.0787% (0.83 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN LYS+ 20 15.08 +/- 1.95 0.660% * 0.0755% (0.80 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN LYS+ 20 13.60 +/- 2.92 1.308% * 0.0291% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.75 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 = 1.52, residual support = 6.97: * O HA PHE 21 - HN ARG+ 22 2.46 +/- 0.19 100.000% *100.0000% (0.92 10.0 1.52 6.97) = 100.000% kept Distance limit 3.76 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 = 0.791, support = 2.02, residual support = 3.28: HG LEU 74 - HN ARG+ 22 9.10 +/- 4.11 50.937% * 60.0419% (0.94 1.94 4.37) = 60.937% kept HB ILE 68 - HN ARG+ 22 9.32 +/- 1.91 49.063% * 39.9581% (0.57 2.14 1.57) = 39.063% kept Distance limit 4.24 A violated in 12 structures by 2.84 A, kept. Peak 135 (0.94, 8.94, 125.29 ppm): 10 chemical-shift based assignments, quality = 0.814, support = 3.1, residual support = 6.11: QG2 ILE 29 - HN ARG+ 22 4.79 +/- 1.70 26.970% * 29.8670% (0.80 3.29 6.94) = 40.858% kept HG12 ILE 29 - HN ARG+ 22 5.49 +/- 1.62 19.346% * 37.9206% (0.90 3.73 6.94) = 37.210% kept HG LEU 74 - HN ARG+ 22 9.10 +/- 4.11 17.936% * 14.6205% (0.66 1.94 4.37) = 13.301% kept HG12 ILE 68 - HN ARG+ 22 8.04 +/- 1.90 10.546% * 13.3039% (0.80 1.46 1.57) = 7.117% kept QG2 VAL 99 - HN ARG+ 22 7.56 +/- 3.29 13.303% * 1.7774% (0.61 0.26 0.02) = 1.199% kept QG2 VAL 73 - HN ARG+ 22 11.87 +/- 3.01 2.457% * 1.7064% (0.57 0.27 0.02) = 0.213% kept QD1 LEU 17 - HN ARG+ 22 10.40 +/- 2.21 4.025% * 0.2249% (0.99 0.02 0.02) = 0.046% QG2 VAL 62 - HN ARG+ 22 11.15 +/- 2.70 3.087% * 0.1969% (0.87 0.02 0.02) = 0.031% QG1 VAL 105 - HN ARG+ 22 12.28 +/- 2.32 1.763% * 0.2265% (1.00 0.02 0.02) = 0.020% HG3 LYS+ 63 - HN ARG+ 22 16.38 +/- 3.27 0.567% * 0.1559% (0.69 0.02 0.02) = 0.004% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 136 (0.72, 8.94, 125.29 ppm): 11 chemical-shift based assignments, quality = 0.706, support = 0.992, residual support = 2.16: QD1 ILE 68 - HN ARG+ 22 6.55 +/- 1.76 20.678% * 55.4539% (0.92 0.72 1.57) = 68.644% kept HG LEU 74 - HN ARG+ 22 9.10 +/- 4.11 16.046% * 25.8532% (0.16 1.94 4.37) = 24.835% kept HG LEU 67 - HN ARG+ 22 11.27 +/- 2.76 4.723% * 9.9780% (0.28 0.43 0.02) = 2.821% kept QG2 ILE 101 - HN ARG+ 22 8.28 +/- 3.68 17.324% * 1.0080% (0.61 0.02 0.02) = 1.045% kept QG2 ILE 48 - HN ARG+ 22 8.31 +/- 2.49 12.811% * 1.2068% (0.73 0.02 0.02) = 0.926% kept HG3 LYS+ 66 - HN ARG+ 22 11.80 +/- 3.74 9.685% * 1.0080% (0.61 0.02 0.02) = 0.584% kept QD1 LEU 9 - HN ARG+ 22 12.54 +/- 3.16 4.587% * 1.2701% (0.76 0.02 0.02) = 0.349% kept QD2 LEU 9 - HN ARG+ 22 13.53 +/- 3.54 3.724% * 1.5342% (0.92 0.02 0.02) = 0.342% kept HG2 PRO 59 - HN ARG+ 22 11.82 +/- 3.28 6.620% * 0.5130% (0.31 0.02 0.02) = 0.203% kept QG2 VAL 40 - HN ARG+ 22 13.35 +/- 2.28 1.943% * 1.6619% (1.00 0.02 0.02) = 0.193% kept HB2 LEU 9 - HN ARG+ 22 15.33 +/- 3.73 1.859% * 0.5130% (0.31 0.02 0.02) = 0.057% Distance limit 4.54 A violated in 2 structures by 0.45 A, kept. Peak 137 (5.14, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 2.44, residual support = 6.97: * O HA ARG+ 22 - HN ARG+ 22 2.79 +/- 0.08 100.000% *100.0000% (0.61 10.0 2.44 6.97) = 100.000% kept Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 138 (8.29, 8.94, 125.29 ppm): 8 chemical-shift based assignments, quality = 0.971, support = 0.608, residual support = 0.514: HN ASP- 28 - HN ARG+ 22 6.41 +/- 2.21 34.254% * 85.6880% (1.00 0.64 0.54) = 95.124% kept HN VAL 99 - HN ARG+ 22 8.22 +/- 3.78 27.702% * 3.2179% (0.22 0.11 0.02) = 2.889% kept HN ASN 89 - HN ARG+ 22 12.39 +/- 3.84 11.167% * 2.1605% (0.80 0.02 0.02) = 0.782% kept HN GLN 16 - HN ARG+ 22 11.52 +/- 4.55 14.794% * 0.8328% (0.31 0.02 0.02) = 0.399% kept HN LEU 9 - HN ARG+ 22 15.95 +/- 4.16 3.927% * 2.3404% (0.87 0.02 0.02) = 0.298% kept HN ALA 91 - HN ARG+ 22 14.85 +/- 3.13 4.151% * 1.9592% (0.73 0.02 0.02) = 0.264% kept HN HIS+ 8 - HN ARG+ 22 17.16 +/- 4.69 1.959% * 2.6921% (1.00 0.02 0.02) = 0.171% kept HN HIS+ 7 - HN ARG+ 22 17.65 +/- 5.17 2.045% * 1.1092% (0.41 0.02 0.02) = 0.074% Distance limit 5.06 A violated in 2 structures by 0.33 A, kept. Peak 139 (1.67, 8.94, 125.29 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 2.96, residual support = 6.95: * O HB3 ARG+ 22 - HN ARG+ 22 2.59 +/- 0.48 75.612% * 97.9669% (0.53 10.0 2.97 6.97) = 99.674% kept HB VAL 99 - HN ARG+ 22 8.73 +/- 3.90 17.541% * 1.3286% (0.53 1.0 0.27 0.02) = 0.314% kept HG3 ARG+ 84 - HN ARG+ 22 17.05 +/- 5.41 2.103% * 0.1555% (0.84 1.0 0.02 0.02) = 0.004% HB3 MET 97 - HN ARG+ 22 10.68 +/- 2.46 1.610% * 0.1129% (0.61 1.0 0.02 0.02) = 0.002% HD3 LYS+ 55 - HN ARG+ 22 14.54 +/- 3.90 1.824% * 0.0980% (0.53 1.0 0.02 0.02) = 0.002% HB2 HIS+ 8 - HN ARG+ 22 17.18 +/- 4.65 0.757% * 0.1555% (0.84 1.0 0.02 0.02) = 0.002% HB3 MET 126 - HN ARG+ 22 21.06 +/- 8.45 0.552% * 0.1825% (0.98 1.0 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.34, 8.94, 125.29 ppm): 8 chemical-shift based assignments, quality = 0.528, support = 2.15, residual support = 5.13: * HG3 ARG+ 22 - HN ARG+ 22 3.89 +/- 0.78 42.479% * 32.9216% (0.45 2.58 6.97) = 56.036% kept HG LEU 74 - HN ARG+ 22 9.10 +/- 4.11 20.200% * 33.4422% (0.61 1.94 4.37) = 27.068% kept HG3 LYS+ 20 - HN ARG+ 22 6.80 +/- 1.40 13.928% * 24.0596% (0.76 1.11 0.31) = 13.427% kept QB ALA 103 - HN ARG+ 22 8.39 +/- 3.21 12.492% * 5.9098% (0.28 0.75 0.02) = 2.958% kept HG13 ILE 19 - HN ARG+ 22 9.07 +/- 1.17 4.214% * 2.3930% (0.49 0.17 0.02) = 0.404% kept HB2 LEU 17 - HN ARG+ 22 12.40 +/- 2.09 2.341% * 0.5486% (0.97 0.02 0.02) = 0.051% QB ALA 11 - HN ARG+ 22 14.18 +/- 3.60 1.695% * 0.5672% (1.00 0.02 0.02) = 0.039% QB ALA 91 - HN ARG+ 22 13.01 +/- 2.53 2.652% * 0.1580% (0.28 0.02 0.02) = 0.017% Distance limit 4.53 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 = 3.7, residual support = 10.5: * O QB ALA 33 - HN ALA 33 2.15 +/- 0.21 78.074% * 80.0503% (1.00 10.0 3.64 10.03) = 95.299% kept HG3 LYS+ 32 - HN ALA 33 4.47 +/- 0.93 15.630% * 19.7121% (1.00 1.0 4.92 19.29) = 4.698% kept QG2 THR 96 - HN ALA 33 11.81 +/- 3.81 2.744% * 0.0519% (0.65 1.0 0.02 0.02) = 0.002% QG2 THR 61 - HN ALA 33 13.06 +/- 4.71 2.672% * 0.0141% (0.17 1.0 0.02 0.02) = 0.001% HG LEU 74 - HN ALA 33 13.53 +/- 2.10 0.419% * 0.0802% (1.00 1.0 0.02 0.02) = 0.001% HD3 LYS+ 111 - HN ALA 33 20.22 +/- 4.53 0.149% * 0.0774% (0.96 1.0 0.02 0.02) = 0.000% HG3 PRO 59 - HN ALA 33 16.70 +/- 4.16 0.313% * 0.0141% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 142 (4.47, 8.19, 125.39 ppm): 12 chemical-shift based assignments, quality = 0.964, support = 4.04, residual support = 19.3: * O HA LYS+ 32 - HN ALA 33 2.60 +/- 0.21 88.972% * 99.2808% (0.96 10.0 4.04 19.29) = 99.992% kept HA ALA 103 - HN ALA 33 12.26 +/- 3.08 1.489% * 0.1008% (0.98 1.0 0.02 0.14) = 0.002% HA ASN 89 - HN ALA 33 11.69 +/- 3.64 1.932% * 0.0661% (0.64 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN ALA 33 15.02 +/- 3.70 1.818% * 0.0501% (0.49 1.0 0.02 0.02) = 0.001% HA CYS 123 - HN ALA 33 21.70 +/- 6.46 1.968% * 0.0318% (0.31 1.0 0.02 0.02) = 0.001% HA ILE 100 - HN ALA 33 14.83 +/- 2.88 0.692% * 0.0892% (0.87 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN ALA 33 13.30 +/- 2.37 0.920% * 0.0608% (0.59 1.0 0.02 0.02) = 0.001% HA ILE 101 - HN ALA 33 14.59 +/- 2.42 0.626% * 0.0859% (0.83 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN ALA 33 16.95 +/- 4.02 0.488% * 0.0950% (0.92 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HN ALA 33 16.21 +/- 2.90 0.601% * 0.0665% (0.65 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ALA 33 19.18 +/- 1.84 0.246% * 0.0501% (0.49 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ALA 33 20.76 +/- 3.23 0.247% * 0.0229% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.58, 8.19, 125.39 ppm): 11 chemical-shift based assignments, quality = 0.685, support = 4.47, residual support = 18.3: HB3 LYS+ 32 - HN ALA 33 3.21 +/- 0.62 43.098% * 63.2833% (0.73 4.79 19.29) = 84.373% kept HD3 LYS+ 32 - HN ALA 33 4.79 +/- 0.90 18.032% * 18.2129% (0.25 4.01 19.29) = 10.160% kept HB ILE 19 - HN ALA 33 6.56 +/- 2.13 13.734% * 9.3780% (0.92 0.56 0.02) = 3.984% kept HG LEU 17 - HN ALA 33 8.16 +/- 3.10 9.434% * 3.6591% (0.90 0.22 5.39) = 1.068% kept HB3 LEU 9 - HN ALA 33 15.36 +/- 7.00 1.734% * 3.7605% (0.41 0.50 0.94) = 0.202% kept HB3 LEU 17 - HN ALA 33 8.00 +/- 2.82 7.955% * 0.7145% (0.17 0.22 5.39) = 0.176% kept HD3 LYS+ 60 - HN ALA 33 16.32 +/- 4.31 1.426% * 0.3041% (0.83 0.02 0.02) = 0.013% HG3 LYS+ 60 - HN ALA 33 16.56 +/- 4.85 0.950% * 0.3444% (0.94 0.02 0.02) = 0.010% HB3 LEU 90 - HN ALA 33 12.76 +/- 4.15 1.837% * 0.1497% (0.41 0.02 0.02) = 0.009% HG13 ILE 29 - HN ALA 33 12.11 +/- 1.71 1.308% * 0.1124% (0.31 0.02 0.02) = 0.005% QG2 THR 24 - HN ALA 33 15.49 +/- 2.43 0.492% * 0.0811% (0.22 0.02 0.02) = 0.001% Distance limit 3.90 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 = 2.91, residual support = 10.0: * O HA ALA 33 - HN ALA 33 2.82 +/- 0.08 93.284% * 99.7774% (0.92 10.0 2.91 10.03) = 99.995% kept HA HIS+ 98 - HN ALA 33 14.11 +/- 3.86 2.618% * 0.1071% (0.99 1.0 0.02 0.02) = 0.003% HA GLN 102 - HN ALA 33 13.30 +/- 2.85 1.545% * 0.0998% (0.92 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN ALA 33 11.69 +/- 3.64 2.553% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.97 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 = 0.644, support = 3.84, residual support = 18.8: HG2 LYS+ 32 - HN ALA 33 4.43 +/- 0.77 71.264% * 89.7297% (0.65 3.93 19.29) = 97.451% kept QG2 THR 46 - HN ALA 33 12.19 +/- 4.06 19.067% * 8.4658% (0.57 0.42 0.02) = 2.460% kept HB3 LEU 74 - HN ALA 33 14.21 +/- 2.48 3.243% * 0.7038% (1.00 0.02 0.02) = 0.035% HG LEU 74 - HN ALA 33 13.53 +/- 2.10 3.444% * 0.5360% (0.76 0.02 0.02) = 0.028% HB2 LYS+ 55 - HN ALA 33 17.75 +/- 3.91 2.982% * 0.5648% (0.80 0.02 0.02) = 0.026% Distance limit 4.82 A violated in 0 structures by 0.02 A, kept. Peak 147 (8.78, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.488, support = 3.61, residual support = 13.1: * HN PHE 34 - HN ALA 33 4.21 +/- 0.43 67.032% * 97.5379% (0.49 3.63 13.12) = 99.586% kept HN THR 95 - HN ALA 33 12.25 +/- 3.57 11.027% * 1.1019% (1.00 0.02 0.02) = 0.185% kept HN SER 69 - HN ALA 33 9.47 +/- 2.55 11.090% * 1.0194% (0.92 0.02 0.02) = 0.172% kept HN VAL 62 - HN ALA 33 14.67 +/- 4.32 10.851% * 0.3408% (0.31 0.02 0.02) = 0.056% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 149 (4.68, 8.12, 125.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 150 (4.23, 8.12, 125.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 151 (8.02, 8.01, 125.15 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (0.96) kept Peak 152 (4.34, 8.01, 125.15 ppm): 12 chemical-shift based assignments, quality = 0.617, support = 0.02, residual support = 0.02: * HA PRO 112 - HN LYS+ 111 4.62 +/- 0.51 63.961% * 6.2020% (0.41 0.02 0.02) = 51.227% kept HA VAL 94 - HN LYS+ 111 14.03 +/- 5.09 9.454% * 15.0525% (0.99 0.02 0.02) = 18.377% kept HA VAL 73 - HN LYS+ 111 15.15 +/- 4.47 5.689% * 14.4286% (0.95 0.02 0.02) = 10.600% kept HA ASN 89 - HN LYS+ 111 12.59 +/- 1.97 5.290% * 12.3030% (0.81 0.02 0.02) = 8.404% kept HA LYS+ 117 - HN LYS+ 111 14.72 +/- 3.46 4.563% * 4.6563% (0.31 0.02 0.02) = 2.744% kept HA1 GLY 26 - HN LYS+ 111 20.31 +/- 5.53 2.042% * 7.9371% (0.52 0.02 0.02) = 2.093% kept HA HIS+ 3 - HN LYS+ 111 25.71 +/- 7.13 1.421% * 9.7592% (0.64 0.02 0.02) = 1.791% kept HB THR 61 - HN LYS+ 111 24.41 +/- 5.60 0.904% * 14.7873% (0.98 0.02 0.02) = 1.727% kept HA MET 1 - HN LYS+ 111 27.10 +/- 8.92 1.243% * 6.2020% (0.41 0.02 0.02) = 0.995% kept HA2 GLY 26 - HN LYS+ 111 20.31 +/- 5.59 1.982% * 3.3587% (0.22 0.02 0.02) = 0.860% kept HA ILE 29 - HN LYS+ 111 18.79 +/- 4.44 1.705% * 2.9855% (0.20 0.02 0.02) = 0.657% kept HB3 HIS+ 4 - HN LYS+ 111 25.55 +/- 7.62 1.744% * 2.3277% (0.15 0.02 0.02) = 0.524% kept Distance limit 5.13 A violated in 0 structures by 0.07 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 153 (4.27, 8.29, 124.59 ppm): 17 chemical-shift based assignments, quality = 0.738, support = 3.41, residual support = 11.5: * O HA ALA 91 - HN ALA 91 2.78 +/- 0.20 26.988% * 53.1058% (0.91 10.0 2.51 7.65) = 52.419% kept O HA LEU 90 - HN ALA 91 2.42 +/- 0.16 39.055% * 30.0661% (0.52 10.0 4.18 16.58) = 42.947% kept HA ASN 89 - HN ALA 91 4.50 +/- 0.52 7.617% * 15.9604% (0.81 1.0 6.80 9.32) = 4.446% kept HA VAL 73 - HN ALA 91 8.91 +/- 2.92 10.697% * 0.4409% (0.60 1.0 0.25 0.02) = 0.173% kept HA SER 85 - HN ALA 91 8.01 +/- 2.46 2.666% * 0.0530% (0.91 1.0 0.02 0.02) = 0.005% HA PRO 104 - HN ALA 91 6.03 +/- 1.60 5.891% * 0.0093% (0.16 1.0 0.02 0.02) = 0.002% HA THR 106 - HN ALA 91 9.12 +/- 2.07 1.396% * 0.0386% (0.66 1.0 0.02 0.02) = 0.002% HA2 GLY 114 - HN ALA 91 13.38 +/- 4.45 2.624% * 0.0199% (0.34 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN ALA 91 10.46 +/- 2.89 0.899% * 0.0513% (0.88 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HN ALA 91 12.30 +/- 3.23 0.717% * 0.0386% (0.66 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN ALA 91 19.61 +/- 6.28 0.486% * 0.0258% (0.44 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN ALA 91 18.81 +/- 3.48 0.176% * 0.0521% (0.90 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ALA 91 19.06 +/- 3.55 0.124% * 0.0530% (0.91 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 21.66 +/- 4.50 0.105% * 0.0530% (0.91 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 91 13.91 +/- 2.40 0.287% * 0.0093% (0.16 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HN ALA 91 20.99 +/- 6.27 0.138% * 0.0148% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 91 19.08 +/- 4.15 0.136% * 0.0082% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.36 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 = 3.17, residual support = 7.65: * O QB ALA 91 - HN ALA 91 2.66 +/- 0.25 78.783% * 99.3498% (0.86 10.0 3.17 7.65) = 99.985% kept HB3 LYS+ 20 - HN ALA 91 11.42 +/- 2.76 2.006% * 0.0970% (0.84 1.0 0.02 0.02) = 0.002% HG13 ILE 19 - HN ALA 91 10.86 +/- 3.10 2.072% * 0.0803% (0.70 1.0 0.02 0.02) = 0.002% HG2 LYS+ 78 - HN ALA 91 16.61 +/- 4.12 1.598% * 0.0942% (0.82 1.0 0.02 0.02) = 0.002% HG LEU 74 - HN ALA 91 10.01 +/- 2.42 2.596% * 0.0548% (0.48 1.0 0.02 0.02) = 0.002% HB2 LEU 17 - HN ALA 91 10.15 +/- 5.35 5.177% * 0.0262% (0.23 1.0 0.02 0.50) = 0.002% HG3 LYS+ 20 - HN ALA 91 11.66 +/- 3.04 2.498% * 0.0511% (0.44 1.0 0.02 0.02) = 0.002% HB2 LYS+ 20 - HN ALA 91 11.27 +/- 2.37 1.650% * 0.0679% (0.59 1.0 0.02 0.02) = 0.001% QG2 THR 39 - HN ALA 91 14.96 +/- 4.49 1.134% * 0.0763% (0.66 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN ALA 91 16.97 +/- 3.31 0.596% * 0.0841% (0.73 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN ALA 91 12.10 +/- 2.53 1.891% * 0.0184% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.55, 8.29, 124.59 ppm): 11 chemical-shift based assignments, quality = 0.797, support = 3.2, residual support = 14.8: HB3 LEU 90 - HN ALA 91 4.42 +/- 0.23 41.639% * 76.6032% (0.84 3.38 16.58) = 89.141% kept HG LEU 17 - HN ALA 91 9.69 +/- 5.73 18.754% * 19.5272% (0.41 1.78 0.50) = 10.234% kept HB ILE 19 - HN ALA 91 10.33 +/- 3.66 9.641% * 1.2319% (0.38 0.12 0.02) = 0.332% kept QG2 THR 24 - HN ALA 91 15.84 +/- 4.49 11.175% * 0.4906% (0.91 0.02 0.02) = 0.153% kept QG2 VAL 80 - HN ALA 91 10.82 +/- 3.93 13.047% * 0.2388% (0.44 0.02 0.02) = 0.087% HB3 LEU 23 - HN ALA 91 16.40 +/- 4.00 1.300% * 0.4098% (0.76 0.02 0.02) = 0.015% HB3 LEU 9 - HN ALA 91 20.63 +/- 6.48 1.044% * 0.4529% (0.84 0.02 0.02) = 0.013% HG13 ILE 29 - HN ALA 91 16.54 +/- 2.45 0.978% * 0.4809% (0.90 0.02 0.02) = 0.013% HG LEU 9 - HN ALA 91 20.70 +/- 6.26 1.350% * 0.1223% (0.23 0.02 0.02) = 0.005% HD3 LYS+ 60 - HN ALA 91 19.92 +/- 3.32 0.540% * 0.2581% (0.48 0.02 0.02) = 0.004% HG3 LYS+ 60 - HN ALA 91 20.51 +/- 3.68 0.531% * 0.1841% (0.34 0.02 0.02) = 0.003% Distance limit 4.23 A violated in 0 structures by 0.10 A, kept. Peak 156 (0.84, 8.29, 124.59 ppm): 14 chemical-shift based assignments, quality = 0.265, support = 2.97, residual support = 14.7: QD1 LEU 90 - HN ALA 91 4.25 +/- 0.72 26.195% * 44.2280% (0.31 2.98 16.58) = 58.300% kept QD2 LEU 90 - HN ALA 91 4.65 +/- 0.64 19.418% * 30.6534% (0.18 3.56 16.58) = 29.952% kept QD2 LEU 17 - HN ALA 91 8.49 +/- 4.73 11.399% * 18.7451% (0.25 1.55 0.50) = 10.752% kept QG1 VAL 94 - HN ALA 91 5.27 +/- 1.57 17.202% * 0.4239% (0.44 0.02 0.63) = 0.367% kept HG3 LYS+ 113 - HN ALA 91 14.56 +/- 5.40 8.270% * 0.3269% (0.34 0.02 0.02) = 0.136% kept QG1 VAL 13 - HN ALA 91 12.86 +/- 4.20 2.880% * 0.6656% (0.70 0.02 0.02) = 0.096% QG2 VAL 13 - HN ALA 91 12.40 +/- 3.81 1.996% * 0.8632% (0.91 0.02 0.02) = 0.087% HB ILE 101 - HN ALA 91 11.54 +/- 2.75 2.472% * 0.6324% (0.66 0.02 0.02) = 0.079% HG2 LYS+ 113 - HN ALA 91 14.79 +/- 5.40 3.040% * 0.4931% (0.52 0.02 0.02) = 0.075% HG LEU 74 - HN ALA 91 10.01 +/- 2.42 3.417% * 0.3483% (0.37 0.02 0.02) = 0.060% QD1 ILE 29 - HN ALA 91 13.89 +/- 2.16 0.902% * 0.7555% (0.79 0.02 0.02) = 0.034% QG2 ILE 100 - HN ALA 91 12.10 +/- 2.38 1.925% * 0.2688% (0.28 0.02 0.02) = 0.026% HG2 LYS+ 117 - HN ALA 91 16.71 +/- 2.03 0.419% * 0.8405% (0.88 0.02 0.02) = 0.018% HG3 LYS+ 117 - HN ALA 91 16.13 +/- 1.84 0.466% * 0.7555% (0.79 0.02 0.02) = 0.018% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.24, 8.24, 124.61 ppm): 1 diagonal assignment: HN ALA 11 - HN ALA 11 (0.06) kept Reference assignment not found: HN GLU- 12 - HN ALA 11 Peak 158 (2.06, 8.24, 124.61 ppm): 12 chemical-shift based assignments, quality = 0.257, support = 1.23, residual support = 4.86: HB3 GLU- 10 - HN ALA 11 3.66 +/- 0.33 87.137% * 90.6439% (0.26 1.23 4.87) = 99.862% kept HG3 ARG+ 53 - HN ALA 11 20.18 +/- 5.97 1.561% * 1.3488% (0.24 0.02 0.02) = 0.027% HB3 GLU- 75 - HN ALA 11 19.67 +/- 4.63 1.398% * 1.4023% (0.24 0.02 0.02) = 0.025% HB2 GLU- 45 - HN ALA 11 20.62 +/- 4.54 1.096% * 1.5829% (0.28 0.02 0.02) = 0.022% HB3 GLU- 107 - HN ALA 11 23.89 +/- 7.74 2.887% * 0.4907% (0.09 0.02 0.02) = 0.018% HG3 PRO 86 - HN ALA 11 21.22 +/- 4.43 0.840% * 1.1418% (0.20 0.02 0.02) = 0.012% HB VAL 62 - HN ALA 11 21.59 +/- 4.94 0.771% * 1.1418% (0.20 0.02 0.02) = 0.011% HB3 LYS+ 120 - HN ALA 11 24.63 +/- 6.33 0.820% * 0.7256% (0.13 0.02 0.02) = 0.008% HB3 LYS+ 110 - HN ALA 11 23.54 +/- 5.70 0.681% * 0.7256% (0.13 0.02 0.02) = 0.006% HA1 GLY 58 - HN ALA 11 19.06 +/- 5.47 1.212% * 0.2486% (0.04 0.02 0.02) = 0.004% HB3 GLU- 45 - HN ALA 11 20.80 +/- 4.37 0.915% * 0.3091% (0.05 0.02 0.02) = 0.004% HD3 LYS+ 110 - HN ALA 11 24.39 +/- 6.31 0.681% * 0.2389% (0.04 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 159 (1.56, 8.33, 124.77 ppm): 10 chemical-shift based assignments, quality = 0.239, support = 3.11, residual support = 14.0: HB3 LEU 90 - HN ALA 91 4.42 +/- 0.23 42.213% * 68.4260% (0.25 3.38 16.58) = 83.985% kept HG LEU 17 - HN ALA 91 9.69 +/- 5.73 19.011% * 27.6920% (0.19 1.78 0.50) = 15.307% kept HB ILE 19 - HN ALA 91 10.33 +/- 3.66 9.774% * 1.8103% (0.18 0.12 0.02) = 0.514% kept QG2 THR 24 - HN ALA 91 15.84 +/- 4.49 11.325% * 0.3541% (0.22 0.02 0.02) = 0.117% kept QG2 VAL 80 - HN ALA 91 10.82 +/- 3.93 13.222% * 0.0909% (0.06 0.02 0.02) = 0.035% HB3 LEU 9 - HN ALA 91 20.63 +/- 6.48 1.060% * 0.4046% (0.25 0.02 0.02) = 0.012% HG13 ILE 29 - HN ALA 91 16.54 +/- 2.45 0.992% * 0.3861% (0.24 0.02 0.02) = 0.011% HB3 LEU 23 - HN ALA 91 16.40 +/- 4.00 1.318% * 0.2148% (0.13 0.02 0.02) = 0.008% HD3 LYS+ 60 - HN ALA 91 19.92 +/- 3.32 0.547% * 0.3409% (0.21 0.02 0.02) = 0.005% HG3 LYS+ 60 - HN ALA 91 20.51 +/- 3.68 0.538% * 0.2804% (0.17 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 160 (8.30, 8.33, 124.77 ppm): 1 diagonal assignment: * HN ALA 91 - HN ALA 91 (0.25) kept Peak 161 (4.79, 8.97, 124.91 ppm): 18 chemical-shift based assignments, quality = 0.112, support = 2.58, residual support = 6.0: HA ASN 15 - HN LEU 17 5.79 +/- 1.01 19.108% * 44.8268% (0.12 2.98 6.52) = 73.779% kept HA ASN 89 - HN LEU 17 9.73 +/- 4.79 8.585% * 13.9124% (0.04 2.72 11.55) = 10.287% kept HA ASN 89 - HN THR 96 11.39 +/- 2.29 3.138% * 18.0293% (0.12 1.23 0.02) = 4.873% kept HA ASN 15 - HN ARG+ 22 11.54 +/- 5.82 13.270% * 3.8350% (0.06 0.49 0.02) = 4.383% kept HA PRO 116 - HN ARG+ 22 14.28 +/- 5.66 7.981% * 2.3023% (0.07 0.28 0.02) = 1.583% kept HA ASP- 115 - HN ARG+ 22 15.27 +/- 6.52 6.550% * 2.1718% (0.05 0.33 0.02) = 1.225% kept HA LYS+ 113 - HN LEU 17 17.58 +/- 5.72 1.692% * 7.1433% (0.16 0.36 0.02) = 1.041% kept HA GLU- 107 - HN LEU 17 16.93 +/- 5.68 4.820% * 1.5607% (0.07 0.18 0.02) = 0.648% kept HA LYS+ 113 - HN THR 96 17.36 +/- 6.80 6.682% * 1.1247% (0.45 0.02 0.02) = 0.647% kept HA PRO 116 - HN THR 96 16.44 +/- 5.37 6.544% * 0.9086% (0.36 0.02 0.02) = 0.512% kept HA LYS+ 113 - HN ARG+ 22 16.58 +/- 4.83 2.915% * 0.9049% (0.08 0.09 0.02) = 0.227% kept HA ASN 89 - HN ARG+ 22 11.65 +/- 3.46 4.518% * 0.5504% (0.02 0.21 0.02) = 0.214% kept HA GLU- 107 - HN THR 96 14.63 +/- 4.45 4.158% * 0.4888% (0.20 0.02 0.02) = 0.175% kept HA ASP- 115 - HN THR 96 16.95 +/- 5.44 2.407% * 0.7211% (0.29 0.02 0.02) = 0.150% kept HA ASN 15 - HN THR 96 15.25 +/- 3.25 1.759% * 0.8634% (0.35 0.02 0.02) = 0.131% kept HA ASP- 115 - HN LEU 17 16.80 +/- 5.00 3.796% * 0.2512% (0.10 0.02 0.02) = 0.082% HA PRO 116 - HN LEU 17 15.77 +/- 4.77 1.320% * 0.3165% (0.13 0.02 0.02) = 0.036% HA GLU- 107 - HN ARG+ 22 19.00 +/- 3.03 0.757% * 0.0887% (0.04 0.02 0.02) = 0.006% Distance limit 4.14 A violated in 2 structures by 0.54 A, kept. Peak 162 (1.57, 8.97, 124.91 ppm): 30 chemical-shift based assignments, quality = 0.21, support = 4.53, residual support = 50.6: HG LEU 17 - HN LEU 17 3.75 +/- 0.91 23.027% * 40.9072% (0.17 5.66 68.76) = 72.163% kept HB ILE 19 - HN THR 96 9.34 +/- 3.34 5.927% * 35.2118% (0.47 1.71 4.14) = 15.989% kept HB ILE 19 - HN LEU 17 5.90 +/- 1.07 8.311% * 9.1707% (0.16 1.28 0.86) = 5.839% kept HG13 ILE 29 - HN ARG+ 22 5.86 +/- 1.62 10.422% * 5.0347% (0.05 2.20 6.94) = 4.020% kept HB3 LYS+ 32 - HN LEU 17 8.16 +/- 2.24 7.188% * 1.1342% (0.07 0.38 0.02) = 0.625% kept HB3 LEU 90 - HN THR 96 14.59 +/- 3.60 2.812% * 1.7236% (0.35 0.11 0.02) = 0.371% kept HB3 LEU 23 - HN ARG+ 22 6.10 +/- 0.77 7.984% * 0.4925% (0.02 0.66 5.79) = 0.301% kept HG LEU 17 - HN THR 96 13.02 +/- 3.37 1.228% * 1.9575% (0.48 0.09 0.02) = 0.184% kept HB3 LYS+ 32 - HN THR 96 13.52 +/- 4.26 1.972% * 0.9736% (0.20 0.11 0.02) = 0.147% kept HB ILE 19 - HN ARG+ 22 9.49 +/- 1.06 2.296% * 0.6471% (0.09 0.17 0.02) = 0.114% kept HB3 LEU 9 - HN THR 96 18.80 +/- 6.95 3.273% * 0.3019% (0.35 0.02 0.34) = 0.076% HG3 LYS+ 60 - HN ARG+ 22 13.20 +/- 4.06 3.003% * 0.0740% (0.08 0.02 0.02) = 0.017% HB3 LEU 90 - HN LEU 17 11.29 +/- 4.81 2.031% * 0.1052% (0.12 0.02 8.03) = 0.016% HB3 LEU 9 - HN LEU 17 12.91 +/- 4.60 1.789% * 0.1052% (0.12 0.02 0.02) = 0.014% HG13 ILE 29 - HN LEU 17 11.51 +/- 3.84 2.115% * 0.0878% (0.10 0.02 0.12) = 0.014% HG3 LYS+ 60 - HN THR 96 18.85 +/- 4.02 0.441% * 0.4075% (0.47 0.02 0.02) = 0.014% QG2 THR 24 - HN THR 96 16.58 +/- 3.43 0.844% * 0.2024% (0.23 0.02 0.02) = 0.013% QG2 THR 24 - HN ARG+ 22 7.46 +/- 1.13 4.609% * 0.0367% (0.04 0.02 0.02) = 0.013% HD3 LYS+ 60 - HN THR 96 18.34 +/- 4.17 0.386% * 0.4148% (0.48 0.02 0.02) = 0.012% HD3 LYS+ 60 - HN ARG+ 22 12.58 +/- 3.57 1.742% * 0.0753% (0.09 0.02 0.02) = 0.010% QG2 THR 24 - HN LEU 17 13.07 +/- 3.89 1.389% * 0.0705% (0.08 0.02 0.02) = 0.008% HG13 ILE 29 - HN THR 96 16.16 +/- 2.84 0.373% * 0.2522% (0.29 0.02 0.02) = 0.007% HG LEU 17 - HN ARG+ 22 12.20 +/- 2.40 1.035% * 0.0753% (0.09 0.02 0.02) = 0.006% HD3 LYS+ 60 - HN LEU 17 17.70 +/- 3.91 0.448% * 0.1445% (0.17 0.02 0.02) = 0.005% HG3 LYS+ 60 - HN LEU 17 18.03 +/- 4.61 0.455% * 0.1419% (0.16 0.02 0.02) = 0.005% HB3 LEU 23 - HN THR 96 17.31 +/- 3.35 0.725% * 0.0823% (0.09 0.02 0.02) = 0.005% HB3 LEU 90 - HN ARG+ 22 15.18 +/- 3.85 0.861% * 0.0548% (0.06 0.02 0.02) = 0.004% HB3 LEU 23 - HN LEU 17 12.89 +/- 3.99 1.555% * 0.0287% (0.03 0.02 0.02) = 0.003% HB3 LYS+ 32 - HN ARG+ 22 12.44 +/- 2.32 1.166% * 0.0310% (0.04 0.02 0.02) = 0.003% HB3 LEU 9 - HN ARG+ 22 15.51 +/- 3.61 0.593% * 0.0548% (0.06 0.02 0.02) = 0.002% Distance limit 4.59 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 = 0.162, support = 1.38, residual support = 3.69: HA ALA 33 - HN LEU 17 7.15 +/- 2.53 15.841% * 29.5072% (0.09 1.81 5.39) = 43.711% kept HA HIS+ 98 - HN THR 96 8.30 +/- 1.06 9.055% * 36.1310% (0.35 0.60 0.13) = 30.596% kept HA ASN 89 - HN LEU 17 9.73 +/- 4.79 10.490% * 10.8427% (0.02 2.72 11.55) = 10.636% kept HA ASN 89 - HN THR 96 11.39 +/- 2.29 6.292% * 14.0512% (0.07 1.23 0.02) = 8.268% kept HA HIS+ 98 - HN ARG+ 22 9.38 +/- 3.66 11.385% * 2.9542% (0.06 0.27 1.93) = 3.145% kept HA GLN 102 - HN LEU 17 11.27 +/- 3.37 5.075% * 3.4564% (0.09 0.21 0.02) = 1.641% kept HA ALA 33 - HN THR 96 13.15 +/- 3.78 7.062% * 0.9354% (0.27 0.02 0.02) = 0.618% kept HA GLN 102 - HN THR 96 10.63 +/- 2.74 6.951% * 0.9354% (0.27 0.02 0.02) = 0.608% kept HA HIS+ 98 - HN LEU 17 12.59 +/- 4.78 9.732% * 0.4179% (0.12 0.02 0.02) = 0.380% kept HA GLN 102 - HN ARG+ 22 9.44 +/- 3.49 11.933% * 0.1698% (0.05 0.02 0.02) = 0.190% kept HA ASN 89 - HN ARG+ 22 11.65 +/- 3.46 4.472% * 0.4290% (0.01 0.21 0.02) = 0.179% kept HA ALA 33 - HN ARG+ 22 13.71 +/- 1.34 1.712% * 0.1698% (0.05 0.02 0.02) = 0.027% Distance limit 4.43 A violated in 0 structures by 0.59 A, kept. Not enough quality. Peak unassigned. Peak 164 (8.97, 8.97, 124.91 ppm): 3 diagonal assignments: HN LEU 17 - HN LEU 17 (0.16) kept HN THR 96 - HN THR 96 (0.08) kept HN ARG+ 22 - HN ARG+ 22 (0.02) kept Reference assignment not found: HN MET 97 - HN THR 96 Peak 165 (0.88, 8.97, 124.91 ppm): 45 chemical-shift based assignments, quality = 0.145, support = 1.06, residual support = 2.01: HG LEU 74 - HN ARG+ 22 9.10 +/- 4.11 6.543% * 7.6337% (0.04 1.94 4.37) = 20.268% kept HG LEU 74 - HN LEU 17 11.17 +/- 3.80 2.484% * 16.8389% (0.08 2.24 3.10) = 16.970% kept HG LEU 74 - HN THR 96 9.83 +/- 1.92 1.563% * 15.4891% (0.24 0.72 0.02) = 9.821% kept HG13 ILE 68 - HN THR 96 9.71 +/- 2.85 3.393% * 6.7408% (0.16 0.47 0.02) = 9.281% kept QD1 LEU 90 - HN LEU 17 9.53 +/- 4.22 5.481% * 2.9987% (0.07 0.45 8.03) = 6.669% kept QG2 VAL 125 - HN THR 96 14.93 +/- 7.13 1.289% * 10.0847% (0.47 0.24 0.02) = 5.276% kept QG1 VAL 47 - HN LEU 17 11.49 +/- 3.29 3.444% * 3.5477% (0.08 0.49 0.02) = 4.958% kept QD1 LEU 67 - HN THR 96 10.94 +/- 3.66 1.675% * 6.8028% (0.20 0.39 0.02) = 4.623% kept QD1 LEU 90 - HN THR 96 12.20 +/- 3.04 1.571% * 6.5315% (0.21 0.34 0.02) = 4.163% kept HG13 ILE 68 - HN ARG+ 22 8.49 +/- 1.63 2.303% * 3.8613% (0.03 1.47 1.57) = 3.608% kept QG2 ILE 100 - HN THR 96 10.11 +/- 1.68 1.441% * 5.2785% (0.23 0.26 0.02) = 3.087% kept QG2 VAL 47 - HN LEU 17 11.40 +/- 3.49 1.672% * 3.5934% (0.17 0.24 0.02) = 2.438% kept QD1 LEU 67 - HN ARG+ 22 9.53 +/- 2.57 2.739% * 1.3645% (0.04 0.43 0.02) = 1.516% kept QG1 VAL 122 - HN THR 96 13.94 +/- 6.28 3.975% * 0.8298% (0.47 0.02 0.02) = 1.338% kept QG2 ILE 100 - HN ARG+ 22 7.18 +/- 2.46 7.626% * 0.3209% (0.04 0.09 0.02) = 0.993% kept QG2 VAL 122 - HN THR 96 14.39 +/- 5.98 2.643% * 0.6779% (0.38 0.02 0.02) = 0.727% kept QG2 VAL 105 - HN THR 96 9.97 +/- 2.98 3.953% * 0.4454% (0.25 0.02 0.02) = 0.714% kept QG2 VAL 87 - HN THR 96 13.81 +/- 4.14 4.494% * 0.3177% (0.18 0.02 0.02) = 0.579% kept QG1 VAL 40 - HN THR 96 12.23 +/- 3.51 1.298% * 0.8298% (0.47 0.02 0.02) = 0.437% kept QG2 VAL 47 - HN ARG+ 22 8.24 +/- 2.84 5.654% * 0.1534% (0.09 0.02 0.02) = 0.352% kept QG2 ILE 100 - HN LEU 17 10.24 +/- 3.95 5.542% * 0.1435% (0.08 0.02 0.02) = 0.323% kept QG1 VAL 80 - HN THR 96 12.81 +/- 2.88 0.735% * 0.7592% (0.43 0.02 0.02) = 0.226% kept QG2 VAL 47 - HN THR 96 13.78 +/- 2.60 0.503% * 0.8447% (0.48 0.02 0.02) = 0.172% kept QG1 VAL 40 - HN LEU 17 12.11 +/- 2.82 1.366% * 0.2890% (0.16 0.02 0.02) = 0.160% kept QG2 VAL 105 - HN LEU 17 10.29 +/- 3.50 2.527% * 0.1551% (0.09 0.02 0.02) = 0.159% kept QG2 VAL 125 - HN ARG+ 22 18.35 +/- 4.72 0.646% * 0.5969% (0.09 0.08 0.02) = 0.156% kept QG1 VAL 122 - HN LEU 17 16.13 +/- 5.42 1.135% * 0.2890% (0.16 0.02 0.02) = 0.133% kept QG1 VAL 47 - HN THR 96 13.59 +/- 2.96 0.637% * 0.4121% (0.23 0.02 0.02) = 0.107% kept QG1 VAL 47 - HN ARG+ 22 8.44 +/- 2.21 3.337% * 0.0748% (0.04 0.02 0.02) = 0.101% kept HG13 ILE 68 - HN LEU 17 8.76 +/- 1.73 2.078% * 0.1006% (0.06 0.02 0.02) = 0.085% QD1 LEU 67 - HN LEU 17 11.59 +/- 2.68 1.683% * 0.1212% (0.07 0.02 0.02) = 0.083% QG2 VAL 122 - HN LEU 17 16.40 +/- 5.00 0.581% * 0.2361% (0.13 0.02 0.02) = 0.056% HB ILE 101 - HN ARG+ 22 9.61 +/- 4.24 5.440% * 0.0237% (0.01 0.02 0.02) = 0.052% QG1 VAL 80 - HN ARG+ 22 14.88 +/- 4.60 0.849% * 0.1378% (0.08 0.02 0.02) = 0.047% HB ILE 101 - HN THR 96 11.95 +/- 2.71 0.876% * 0.1306% (0.07 0.02 0.02) = 0.046% QG2 VAL 105 - HN ARG+ 22 11.08 +/- 3.06 1.293% * 0.0809% (0.05 0.02 0.02) = 0.042% QG1 VAL 40 - HN ARG+ 22 13.41 +/- 2.54 0.571% * 0.1507% (0.08 0.02 0.02) = 0.035% QG2 VAL 87 - HN LEU 17 12.29 +/- 4.60 0.745% * 0.1107% (0.06 0.02 0.02) = 0.033% QG1 VAL 80 - HN LEU 17 15.39 +/- 2.99 0.305% * 0.2644% (0.15 0.02 0.02) = 0.033% QD1 LEU 90 - HN ARG+ 22 12.29 +/- 3.48 0.962% * 0.0689% (0.04 0.02 0.02) = 0.027% QG1 VAL 122 - HN ARG+ 22 16.17 +/- 3.82 0.411% * 0.1507% (0.08 0.02 0.02) = 0.025% HB ILE 101 - HN LEU 17 12.30 +/- 3.62 1.344% * 0.0455% (0.03 0.02 0.02) = 0.025% QG2 VAL 125 - HN LEU 17 18.56 +/- 5.04 0.168% * 0.2922% (0.16 0.02 0.02) = 0.020% QG2 VAL 122 - HN ARG+ 22 16.33 +/- 3.72 0.378% * 0.1231% (0.07 0.02 0.02) = 0.019% QG2 VAL 87 - HN ARG+ 22 13.07 +/- 3.47 0.649% * 0.0577% (0.03 0.02 0.02) = 0.015% Distance limit 5.32 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 = 0.426, support = 3.1, residual support = 8.32: * QG2 THR 96 - HN THR 96 2.96 +/- 0.74 41.448% * 48.4712% (0.48 3.15 9.15) = 83.981% kept QB ALA 33 - HN LEU 17 5.83 +/- 2.62 15.060% * 14.6938% (0.11 3.99 5.39) = 9.250% kept HG LEU 74 - HN ARG+ 22 9.10 +/- 4.11 9.155% * 5.4371% (0.09 1.94 4.37) = 2.081% kept HG LEU 74 - HN LEU 17 11.17 +/- 3.80 3.012% * 11.9935% (0.17 2.24 3.10) = 1.510% kept HG LEU 74 - HN THR 96 9.83 +/- 1.92 2.947% * 11.0321% (0.48 0.72 0.02) = 1.359% kept QB ALA 33 - HN THR 96 11.57 +/- 3.56 7.246% * 3.8135% (0.33 0.36 0.02) = 1.155% kept HG3 LYS+ 32 - HN LEU 17 8.46 +/- 2.66 5.821% * 2.3126% (0.11 0.63 0.02) = 0.563% kept HG3 LYS+ 32 - HN THR 96 13.89 +/- 3.95 1.046% * 1.2059% (0.33 0.11 0.02) = 0.053% HD3 LYS+ 111 - HN THR 96 19.01 +/- 7.44 1.103% * 0.2468% (0.38 0.02 0.02) = 0.011% QG2 THR 96 - HN LEU 17 11.55 +/- 2.93 1.703% * 0.1073% (0.17 0.02 0.02) = 0.008% QG2 THR 61 - HN THR 96 15.12 +/- 3.01 0.836% * 0.1994% (0.31 0.02 0.02) = 0.007% QG2 THR 96 - HN ARG+ 22 11.39 +/- 2.87 2.805% * 0.0560% (0.09 0.02 0.02) = 0.007% QG2 THR 79 - HN THR 96 13.62 +/- 3.51 1.061% * 0.0769% (0.12 0.02 0.02) = 0.003% QG2 THR 61 - HN LEU 17 14.76 +/- 3.94 1.108% * 0.0694% (0.11 0.02 0.02) = 0.003% HG3 LYS+ 32 - HN ARG+ 22 11.63 +/- 2.43 1.265% * 0.0384% (0.06 0.02 0.02) = 0.002% QG2 THR 61 - HN ARG+ 22 11.58 +/- 2.48 1.318% * 0.0362% (0.06 0.02 0.02) = 0.002% QB ALA 33 - HN ARG+ 22 12.14 +/- 1.74 1.209% * 0.0384% (0.06 0.02 0.02) = 0.002% HD3 LYS+ 111 - HN LEU 17 19.46 +/- 4.43 0.336% * 0.0860% (0.13 0.02 0.02) = 0.001% HD3 LYS+ 111 - HN ARG+ 22 19.46 +/- 4.17 0.479% * 0.0448% (0.07 0.02 0.02) = 0.001% QG2 THR 79 - HN LEU 17 17.37 +/- 3.02 0.574% * 0.0268% (0.04 0.02 0.02) = 0.001% QG2 THR 79 - HN ARG+ 22 16.62 +/- 4.22 0.470% * 0.0140% (0.02 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.69, 8.97, 124.91 ppm): 27 chemical-shift based assignments, quality = 0.454, support = 3.06, residual support = 6.67: QG2 VAL 94 - HN THR 96 3.87 +/- 0.86 20.345% * 31.7168% (0.48 3.51 9.09) = 56.409% kept QD1 ILE 19 - HN THR 96 7.30 +/- 3.43 12.861% * 24.9212% (0.47 2.78 4.14) = 28.019% kept HG12 ILE 19 - HN THR 96 8.68 +/- 3.23 4.053% * 22.8554% (0.48 2.53 4.14) = 8.097% kept QD1 ILE 19 - HN LEU 17 6.39 +/- 0.98 6.345% * 4.8124% (0.16 1.54 0.86) = 2.669% kept HG12 ILE 19 - HN LEU 17 7.15 +/- 1.16 4.837% * 5.5181% (0.17 1.76 0.86) = 2.333% kept HG LEU 67 - HN THR 96 12.97 +/- 4.07 2.924% * 4.8988% (0.31 0.84 0.02) = 1.252% kept QG2 VAL 94 - HN LEU 17 8.60 +/- 2.66 3.687% * 1.6836% (0.17 0.53 0.02) = 0.543% kept HB2 LEU 9 - HN THR 96 18.54 +/- 7.06 2.352% * 2.4444% (0.29 0.45 0.34) = 0.503% kept HG LEU 67 - HN ARG+ 22 11.27 +/- 2.76 2.142% * 0.4586% (0.06 0.43 0.02) = 0.086% QG2 ILE 101 - HN THR 96 9.89 +/- 2.22 2.451% * 0.0558% (0.15 0.02 0.02) = 0.012% QD1 ILE 19 - HN ARG+ 22 8.00 +/- 1.32 3.191% * 0.0325% (0.09 0.02 0.02) = 0.009% QG1 VAL 62 - HN THR 96 14.66 +/- 3.78 0.870% * 0.1170% (0.31 0.02 0.02) = 0.009% QG2 ILE 101 - HN ARG+ 22 8.28 +/- 3.68 9.799% * 0.0101% (0.03 0.02 0.02) = 0.009% HB2 LEU 9 - HN LEU 17 12.74 +/- 4.53 2.463% * 0.0382% (0.10 0.02 0.02) = 0.008% QG2 ILE 101 - HN LEU 17 10.73 +/- 3.16 4.134% * 0.0194% (0.05 0.02 0.02) = 0.007% QG2 VAL 94 - HN ARG+ 22 9.85 +/- 1.97 1.983% * 0.0328% (0.09 0.02 0.02) = 0.006% HG12 ILE 19 - HN ARG+ 22 9.46 +/- 1.03 1.610% * 0.0328% (0.09 0.02 0.02) = 0.005% QG2 ILE 48 - HN ARG+ 22 8.31 +/- 2.49 5.385% * 0.0073% (0.02 0.02 0.02) = 0.003% HG2 PRO 59 - HN THR 96 18.64 +/- 4.12 0.320% * 0.1097% (0.29 0.02 0.02) = 0.003% QG2 ILE 48 - HN THR 96 13.41 +/- 2.45 0.836% * 0.0403% (0.11 0.02 0.02) = 0.003% QG1 VAL 62 - HN ARG+ 22 12.24 +/- 3.13 1.511% * 0.0212% (0.06 0.02 0.02) = 0.003% HB2 LEU 9 - HN ARG+ 22 15.33 +/- 3.73 1.485% * 0.0199% (0.05 0.02 0.02) = 0.003% QG1 VAL 62 - HN LEU 17 14.96 +/- 3.26 0.701% * 0.0407% (0.11 0.02 0.02) = 0.002% HG2 PRO 59 - HN ARG+ 22 11.82 +/- 3.28 1.234% * 0.0199% (0.05 0.02 0.02) = 0.002% QG2 ILE 48 - HN LEU 17 12.41 +/- 2.77 1.599% * 0.0140% (0.04 0.02 0.02) = 0.002% HG LEU 67 - HN LEU 17 13.79 +/- 2.49 0.544% * 0.0407% (0.11 0.02 0.02) = 0.002% HG2 PRO 59 - HN LEU 17 17.19 +/- 3.81 0.337% * 0.0382% (0.10 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.02, 8.97, 124.91 ppm): 48 chemical-shift based assignments, quality = 0.213, support = 2.53, residual support = 28.8: HB2 GLU- 18 - HN LEU 17 5.94 +/- 0.74 9.714% * 35.3889% (0.15 3.36 42.31) = 67.994% kept HB2 GLU- 18 - HN THR 96 11.66 +/- 2.97 2.419% * 36.4217% (0.44 1.21 0.19) = 17.429% kept HB2 HIS+ 14 - HN LEU 17 9.02 +/- 0.65 2.725% * 4.8511% (0.14 0.51 0.02) = 2.614% kept HB3 GLU- 75 - HN THR 96 10.83 +/- 2.72 3.125% * 3.3430% (0.19 0.26 0.02) = 2.066% kept HB3 PRO 31 - HN LEU 17 8.25 +/- 1.88 5.165% * 1.8083% (0.15 0.17 0.02) = 1.848% kept HB2 PRO 112 - HN THR 96 17.36 +/- 6.03 2.509% * 2.9317% (0.47 0.09 0.02) = 1.455% kept HB3 GLU- 75 - HN ARG+ 22 12.59 +/- 4.96 4.682% * 1.5117% (0.03 0.65 0.02) = 1.400% kept HB3 PRO 112 - HN THR 96 17.50 +/- 6.05 2.301% * 2.9843% (0.48 0.09 0.02) = 1.358% kept HB3 GLU- 75 - HN LEU 17 13.67 +/- 3.71 1.727% * 1.9247% (0.06 0.43 0.02) = 0.658% kept HB3 PRO 31 - HN THR 96 10.88 +/- 3.76 4.836% * 0.6043% (0.44 0.02 0.02) = 0.578% kept HB VAL 105 - HN THR 96 12.21 +/- 3.98 3.764% * 0.5679% (0.41 0.02 0.02) = 0.423% kept HG2 PRO 116 - HN THR 96 15.79 +/- 4.98 2.961% * 0.6547% (0.48 0.02 0.02) = 0.383% kept HB2 HIS+ 14 - HN THR 96 17.32 +/- 4.40 1.513% * 0.5468% (0.40 0.02 0.02) = 0.164% kept HB3 LYS+ 110 - HN THR 96 15.55 +/- 5.93 2.538% * 0.2691% (0.20 0.02 0.02) = 0.135% kept HG2 PRO 86 - HN THR 96 15.09 +/- 3.49 1.323% * 0.5003% (0.36 0.02 0.02) = 0.131% kept HB2 LYS+ 44 - HN THR 96 15.13 +/- 3.42 0.972% * 0.6043% (0.44 0.02 0.02) = 0.116% kept HB VAL 105 - HN LEU 17 12.97 +/- 3.78 2.812% * 0.1978% (0.14 0.02 0.02) = 0.110% kept HG2 PRO 116 - HN ARG+ 22 14.21 +/- 5.12 4.262% * 0.1189% (0.09 0.02 0.02) = 0.100% kept HB3 GLU- 107 - HN THR 96 15.65 +/- 4.61 0.999% * 0.3706% (0.27 0.02 0.02) = 0.073% HG2 GLU- 64 - HN THR 96 18.55 +/- 3.92 0.521% * 0.6318% (0.46 0.02 0.02) = 0.065% HB2 HIS+ 14 - HN ARG+ 22 14.84 +/- 5.69 3.024% * 0.0993% (0.07 0.02 0.02) = 0.059% HB2 PRO 112 - HN LEU 17 17.25 +/- 4.76 1.228% * 0.2235% (0.16 0.02 0.02) = 0.054% HG2 PRO 86 - HN ARG+ 22 14.28 +/- 4.72 2.940% * 0.0908% (0.07 0.02 0.02) = 0.053% HG3 PRO 86 - HN THR 96 14.74 +/- 3.54 1.812% * 0.1457% (0.11 0.02 0.02) = 0.052% HG2 PRO 86 - HN LEU 17 14.11 +/- 4.56 1.441% * 0.1743% (0.13 0.02 0.02) = 0.050% HB3 PRO 31 - HN ARG+ 22 10.10 +/- 1.74 2.250% * 0.1097% (0.08 0.02 0.02) = 0.049% HG2 GLU- 64 - HN ARG+ 22 15.13 +/- 3.52 2.132% * 0.1147% (0.08 0.02 0.02) = 0.048% HB3 GLU- 45 - HN THR 96 17.14 +/- 3.59 0.509% * 0.4754% (0.35 0.02 0.02) = 0.048% HB2 LYS+ 44 - HN LEU 17 14.91 +/- 3.25 1.131% * 0.2105% (0.15 0.02 0.02) = 0.047% HB3 PRO 112 - HN LEU 17 17.27 +/- 4.66 1.045% * 0.2275% (0.17 0.02 0.02) = 0.047% HB2 LYS+ 44 - HN ARG+ 22 12.93 +/- 3.01 2.073% * 0.1097% (0.08 0.02 0.02) = 0.045% HG2 PRO 116 - HN LEU 17 15.39 +/- 4.68 0.844% * 0.2280% (0.17 0.02 0.02) = 0.038% HB3 GLU- 45 - HN ARG+ 22 12.83 +/- 3.68 2.183% * 0.0863% (0.06 0.02 0.02) = 0.037% HB3 LYS+ 110 - HN LEU 17 16.21 +/- 5.11 1.527% * 0.0937% (0.07 0.02 0.02) = 0.028% HB2 GLU- 18 - HN ARG+ 22 12.03 +/- 1.40 1.283% * 0.1097% (0.08 0.02 0.02) = 0.028% HB3 GLU- 107 - HN LEU 17 17.60 +/- 5.21 1.003% * 0.1291% (0.09 0.02 0.02) = 0.026% HB VAL 62 - HN THR 96 16.96 +/- 4.36 0.827% * 0.1457% (0.11 0.02 0.02) = 0.024% HB3 GLU- 45 - HN LEU 17 16.45 +/- 3.65 0.718% * 0.1656% (0.12 0.02 0.02) = 0.024% HG2 GLU- 64 - HN LEU 17 19.19 +/- 3.94 0.539% * 0.2200% (0.16 0.02 0.02) = 0.023% HB VAL 105 - HN ARG+ 22 14.09 +/- 2.78 1.084% * 0.1031% (0.07 0.02 0.02) = 0.022% HB2 PRO 112 - HN ARG+ 22 16.91 +/- 4.20 0.916% * 0.1165% (0.08 0.02 0.02) = 0.021% HB3 PRO 112 - HN ARG+ 22 17.18 +/- 4.10 0.782% * 0.1186% (0.09 0.02 0.02) = 0.018% HG3 PRO 86 - HN LEU 17 13.59 +/- 4.73 1.539% * 0.0508% (0.04 0.02 0.02) = 0.015% HB VAL 62 - HN ARG+ 22 13.70 +/- 4.00 2.480% * 0.0265% (0.02 0.02 0.02) = 0.013% HG3 PRO 86 - HN ARG+ 22 13.94 +/- 4.27 2.014% * 0.0265% (0.02 0.02 0.02) = 0.011% HB VAL 62 - HN LEU 17 17.03 +/- 3.78 0.840% * 0.0508% (0.04 0.02 0.02) = 0.008% HB3 LYS+ 110 - HN ARG+ 22 17.24 +/- 4.03 0.633% * 0.0489% (0.04 0.02 0.02) = 0.006% HB3 GLU- 107 - HN ARG+ 22 19.78 +/- 3.20 0.334% * 0.0673% (0.05 0.02 0.02) = 0.004% Distance limit 5.27 A violated in 0 structures by 0.05 A, kept. Peak 169 (7.20, 7.21, 124.79 ppm): 1 diagonal assignment: * HN TRP 51 - HN TRP 51 (0.92) kept Peak 170 (3.69, 7.21, 124.79 ppm): 6 chemical-shift based assignments, quality = 0.949, support = 2.8, residual support = 7.55: * HD2 PRO 52 - HN TRP 51 4.67 +/- 0.45 35.879% * 52.1409% (1.00 3.34 10.30) = 61.255% kept HA ILE 48 - HN TRP 51 6.15 +/- 1.77 28.135% * 32.2311% (0.99 2.07 2.32) = 29.692% kept HB2 HIS+ 4 - HN TRP 51 16.24 +/-10.88 22.325% * 12.0142% (0.48 1.58 6.27) = 8.782% kept HA ASN 89 - HN TRP 51 16.28 +/- 3.32 1.676% * 3.0585% (0.70 0.28 0.02) = 0.168% kept HA SER 27 - HN TRP 51 9.68 +/- 2.49 11.430% * 0.2604% (0.83 0.02 0.02) = 0.097% HA LYS+ 81 - HN TRP 51 23.13 +/- 4.94 0.555% * 0.2949% (0.94 0.02 0.02) = 0.005% Distance limit 3.72 A violated in 0 structures by 0.35 A, kept. Peak 171 (3.02, 7.21, 124.79 ppm): 2 chemical-shift based assignments, quality = 0.994, support = 4.51, residual support = 60.8: * O HB2 TRP 51 - HN TRP 51 3.15 +/- 0.53 84.490% * 99.1056% (1.00 10.0 4.51 60.87) = 99.835% kept HA1 GLY 58 - HN TRP 51 7.24 +/- 2.11 15.510% * 0.8944% (0.44 1.0 0.41 4.06) = 0.165% kept Distance limit 3.71 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 = 4.22, residual support = 13.8: * T HN GLU- 50 - HN TRP 51 3.50 +/- 0.95 86.599% * 99.7182% (0.96 10.00 4.22 13.85) = 99.992% kept HN VAL 99 - HN TRP 51 13.67 +/- 2.99 5.915% * 0.0425% (0.41 1.00 0.02 0.02) = 0.003% HN GLU- 109 - HN TRP 51 23.52 +/- 5.41 3.238% * 0.0503% (0.48 1.00 0.02 0.02) = 0.002% HN GLY 114 - HN TRP 51 20.21 +/- 5.66 1.306% * 0.0896% (0.86 1.00 0.02 0.02) = 0.001% HN ASN 76 - HN TRP 51 19.43 +/- 3.15 0.967% * 0.0790% (0.76 1.00 0.02 0.02) = 0.001% HN LYS+ 108 - HN TRP 51 23.76 +/- 4.86 1.975% * 0.0204% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.16 A, kept. Peak 173 (4.38, 7.21, 124.79 ppm): 14 chemical-shift based assignments, quality = 0.993, support = 4.76, residual support = 60.7: * O HA TRP 51 - HN TRP 51 2.82 +/- 0.08 62.874% * 96.5575% (1.00 10.0 4.78 60.87) = 99.668% kept HB3 HIS+ 4 - HN TRP 51 16.67 +/-10.42 10.149% * 1.7957% (0.52 1.0 0.71 6.27) = 0.299% kept HA ASN 89 - HN TRP 51 16.28 +/- 3.32 0.876% * 1.0235% (0.75 1.0 0.28 0.02) = 0.015% HA ASN 57 - HN TRP 51 9.29 +/- 2.15 3.303% * 0.0891% (0.92 1.0 0.02 0.02) = 0.005% HA2 GLY 26 - HN TRP 51 8.27 +/- 2.59 7.051% * 0.0397% (0.41 1.0 0.02 0.02) = 0.005% HA LYS+ 60 - HN TRP 51 10.20 +/- 2.30 2.090% * 0.0807% (0.83 1.0 0.02 0.02) = 0.003% HA SER 88 - HN TRP 51 17.32 +/- 4.51 1.535% * 0.0807% (0.83 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HN TRP 51 8.63 +/- 2.55 6.647% * 0.0149% (0.15 1.0 0.02 0.02) = 0.002% HA THR 24 - HN TRP 51 10.37 +/- 2.23 3.017% * 0.0149% (0.15 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN TRP 51 17.86 +/- 2.70 0.322% * 0.0953% (0.98 1.0 0.02 0.02) = 0.001% HA THR 38 - HN TRP 51 18.98 +/- 3.53 0.371% * 0.0701% (0.72 1.0 0.02 0.02) = 0.000% HA MET 1 - HN TRP 51 20.22 +/- 9.47 0.939% * 0.0215% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN TRP 51 19.93 +/- 5.01 0.640% * 0.0298% (0.31 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN TRP 51 21.62 +/- 2.93 0.186% * 0.0866% (0.89 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 174 (2.34, 7.21, 124.79 ppm): 6 chemical-shift based assignments, quality = 0.859, support = 3.6, residual support = 13.6: * HG3 GLU- 50 - HN TRP 51 3.00 +/- 0.92 77.600% * 86.5313% (0.86 3.67 13.85) = 98.054% kept HA1 GLY 58 - HN TRP 51 7.24 +/- 2.11 15.670% * 6.5153% (0.59 0.41 4.06) = 1.491% kept HB2 HIS+ 3 - HN TRP 51 17.78 +/- 9.31 5.084% * 6.0298% (0.99 0.22 0.02) = 0.448% kept HB2 TYR 83 - HN TRP 51 18.78 +/- 4.43 0.586% * 0.4358% (0.80 0.02 0.02) = 0.004% HB2 CYS 121 - HN TRP 51 21.89 +/- 5.82 0.437% * 0.3521% (0.64 0.02 0.02) = 0.002% HB3 PRO 86 - HN TRP 51 18.58 +/- 4.65 0.623% * 0.1357% (0.25 0.02 0.02) = 0.001% Distance limit 4.99 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 = 4.53, residual support = 60.9: HE3 TRP 51 - HN TRP 51 3.32 +/- 1.03 100.000% *100.0000% (0.37 4.53 60.87) = 100.000% kept Distance limit 5.15 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 = 60.9: * O HB3 TRP 51 - HN TRP 51 2.96 +/- 0.36 96.943% * 99.5281% (1.00 10.0 3.00 60.87) = 99.989% kept HA ASN 89 - HN TRP 51 16.28 +/- 3.32 2.277% * 0.4545% (0.33 1.0 0.28 0.02) = 0.011% HA THR 39 - HN TRP 51 17.73 +/- 3.31 0.780% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 177 (9.46, 9.47, 124.72 ppm): 1 diagonal assignment: * HN HIS+ 98 - HN HIS+ 98 (0.83) kept Peak 178 (4.94, 9.47, 124.72 ppm): 3 chemical-shift based assignments, quality = 0.248, support = 3.24, residual support = 30.9: * O HA HIS+ 98 - HN HIS+ 98 2.85 +/- 0.09 91.383% * 99.8764% (0.25 10.0 3.24 30.87) = 99.994% kept HA GLN 102 - HN HIS+ 98 9.61 +/- 2.46 5.491% * 0.0618% (0.15 1.0 0.02 0.02) = 0.004% HA ALA 33 - HN HIS+ 98 13.30 +/- 3.45 3.126% * 0.0618% (0.15 1.0 0.02 0.02) = 0.002% Distance limit 4.01 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 = 0.77, support = 3.34, residual support = 29.5: * O HB2 HIS+ 98 - HN HIS+ 98 2.95 +/- 0.48 44.341% * 94.1246% (0.80 10.0 3.41 30.87) = 93.094% kept HG3 MET 97 - HN HIS+ 98 2.78 +/- 1.08 53.934% * 5.7382% (0.41 1.0 2.37 10.51) = 6.903% kept HA1 GLY 58 - HN HIS+ 98 13.58 +/- 4.56 1.204% * 0.0800% (0.68 1.0 0.02 0.02) = 0.002% HE3 LYS+ 60 - HN HIS+ 98 15.91 +/- 5.03 0.521% * 0.0572% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 180 (1.64, 9.47, 124.72 ppm): 10 chemical-shift based assignments, quality = 0.911, support = 3.67, residual support = 10.2: * HB3 MET 97 - HN HIS+ 98 3.02 +/- 0.75 62.228% * 68.6171% (0.92 3.79 10.51) = 96.158% kept HB3 ARG+ 22 - HN HIS+ 98 10.50 +/- 3.67 5.040% * 19.0361% (0.96 1.00 1.93) = 2.161% kept HB2 LEU 67 - HN HIS+ 98 10.62 +/- 3.93 6.119% * 7.1338% (0.45 0.81 0.13) = 0.983% kept HG12 ILE 101 - HN HIS+ 98 9.61 +/- 2.28 6.380% * 3.2285% (0.45 0.37 1.96) = 0.464% kept HB ILE 100 - HN HIS+ 98 8.18 +/- 1.78 7.747% * 1.0209% (0.45 0.12 0.02) = 0.178% kept HB2 HIS+ 8 - HN HIS+ 98 18.07 +/- 6.28 4.581% * 0.2851% (0.72 0.02 0.02) = 0.029% HG LEU 23 - HN HIS+ 98 12.83 +/- 4.63 2.358% * 0.2065% (0.52 0.02 0.02) = 0.011% HG3 ARG+ 84 - HN HIS+ 98 17.02 +/- 3.73 1.180% * 0.2851% (0.72 0.02 0.02) = 0.008% HG3 LYS+ 78 - HN HIS+ 98 16.15 +/- 4.42 2.790% * 0.0777% (0.20 0.02 0.02) = 0.005% HB3 MET 126 - HN HIS+ 98 17.77 +/- 9.32 1.578% * 0.1092% (0.28 0.02 0.02) = 0.004% Distance limit 4.77 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 = 0.936, support = 0.02, residual support = 3.47: T HN ILE 68 - HN HIS+ 98 9.10 +/- 3.48 74.032% * 92.8709% (0.94 10.00 0.02 3.57) = 97.378% kept HN ASP- 36 - HN HIS+ 98 17.48 +/- 3.78 25.968% * 7.1291% (0.72 1.00 0.02 0.02) = 2.622% kept Distance limit 5.02 A violated in 15 structures by 3.87 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 = 30.9: * O HB3 HIS+ 98 - HN HIS+ 98 2.98 +/- 0.56 81.122% * 99.3471% (0.76 10.0 3.49 30.87) = 99.975% kept HE3 LYS+ 72 - HN HIS+ 98 10.61 +/- 3.53 12.396% * 0.1288% (0.99 1.0 0.02 0.02) = 0.020% HD3 PRO 35 - HN HIS+ 98 15.70 +/- 3.89 2.317% * 0.0443% (0.34 1.0 0.02 0.02) = 0.001% HE3 LYS+ 117 - HN HIS+ 98 20.38 +/- 6.81 0.702% * 0.1297% (0.99 1.0 0.02 0.02) = 0.001% HE3 LYS+ 108 - HN HIS+ 98 19.07 +/- 4.43 0.692% * 0.1297% (0.99 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN HIS+ 98 13.58 +/- 4.56 1.718% * 0.0340% (0.26 1.0 0.02 0.02) = 0.001% HE3 LYS+ 81 - HN HIS+ 98 21.10 +/- 3.98 0.416% * 0.1230% (0.94 1.0 0.02 0.02) = 0.001% HD2 ARG+ 53 - HN HIS+ 98 18.20 +/- 4.13 0.638% * 0.0633% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.80, 9.47, 124.72 ppm): 7 chemical-shift based assignments, quality = 0.484, support = 2.28, residual support = 10.5: * O HA MET 97 - HN HIS+ 98 2.82 +/- 0.38 76.969% * 99.5065% (0.48 10.0 2.28 10.51) = 99.983% kept HA ASP- 115 - HN HIS+ 98 17.08 +/- 7.04 12.276% * 0.0405% (0.20 1.0 0.02 0.02) = 0.006% HA LYS+ 113 - HN HIS+ 98 18.55 +/- 6.67 2.381% * 0.1076% (0.52 1.0 0.02 0.02) = 0.003% HA PRO 116 - HN HIS+ 98 16.25 +/- 6.32 3.543% * 0.0631% (0.31 1.0 0.02 0.02) = 0.003% HA ASN 15 - HN HIS+ 98 13.69 +/- 4.99 2.863% * 0.0568% (0.28 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HN HIS+ 98 17.38 +/- 3.19 0.563% * 0.1773% (0.86 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN HIS+ 98 12.60 +/- 2.54 1.405% * 0.0482% (0.23 1.0 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 184 (0.70, 9.47, 124.72 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 0.979, residual support = 1.42: QD1 ILE 19 - HN HIS+ 98 6.81 +/- 2.74 17.898% * 38.4120% (0.86 1.25 1.58) = 46.164% kept HG12 ILE 19 - HN HIS+ 98 8.06 +/- 3.16 13.917% * 23.4194% (0.76 0.86 1.58) = 21.884% kept QG2 ILE 101 - HN HIS+ 98 7.99 +/- 1.87 11.686% * 21.1902% (0.68 0.87 1.96) = 16.628% kept QG2 VAL 94 - HN HIS+ 98 6.66 +/- 1.35 14.522% * 14.2276% (0.80 0.50 0.13) = 13.873% kept HB2 LEU 9 - HN HIS+ 98 16.16 +/- 5.79 8.985% * 0.6713% (0.94 0.02 1.07) = 0.405% kept HG LEU 67 - HN HIS+ 98 11.41 +/- 3.73 7.894% * 0.6849% (0.96 0.02 0.13) = 0.363% kept HG2 PRO 59 - HN HIS+ 98 15.29 +/- 4.91 7.539% * 0.6713% (0.94 0.02 0.02) = 0.340% kept QG2 ILE 48 - HN HIS+ 98 10.69 +/- 3.28 9.731% * 0.4018% (0.56 0.02 0.02) = 0.263% kept QG1 VAL 62 - HN HIS+ 98 13.15 +/- 3.56 3.042% * 0.1973% (0.28 0.02 0.02) = 0.040% QG2 VAL 40 - HN HIS+ 98 12.15 +/- 2.90 4.787% * 0.1243% (0.17 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 185 (4.38, 8.93, 124.84 ppm): 28 chemical-shift based assignments, quality = 0.479, support = 1.45, residual support = 2.74: HA ASN 89 - HN THR 96 11.39 +/- 2.29 4.355% * 74.0819% (0.61 1.23 0.02) = 65.413% kept HA ASN 89 - HN LEU 17 9.73 +/- 4.79 9.490% * 12.2829% (0.05 2.72 11.55) = 23.632% kept HA VAL 73 - HN THR 96 7.60 +/- 2.45 14.964% * 1.5695% (0.79 0.02 0.02) = 4.761% kept HA SER 88 - HN THR 96 13.65 +/- 3.97 6.946% * 1.3276% (0.67 0.02 0.02) = 1.870% kept HA THR 38 - HN THR 96 15.98 +/- 4.75 5.099% * 1.1542% (0.58 0.02 0.02) = 1.193% kept HB3 HIS+ 4 - HN THR 96 21.23 +/- 6.68 4.305% * 0.8363% (0.42 0.02 0.02) = 0.730% kept HA ALA 37 - HN THR 96 17.36 +/- 4.61 1.650% * 1.4255% (0.72 0.02 0.02) = 0.477% kept HA LYS+ 117 - HN THR 96 17.96 +/- 4.98 2.909% * 0.4906% (0.25 0.02 0.02) = 0.289% kept HA LYS+ 60 - HN THR 96 18.39 +/- 3.38 1.058% * 1.3276% (0.67 0.02 0.02) = 0.285% kept HA ASN 57 - HN THR 96 19.33 +/- 3.41 0.748% * 1.4673% (0.74 0.02 0.02) = 0.223% kept HA TRP 51 - HN THR 96 20.35 +/- 2.60 0.567% * 1.5895% (0.80 0.02 0.02) = 0.183% kept HA SER 88 - HN LEU 17 11.58 +/- 5.17 6.871% * 0.0994% (0.05 0.02 0.02) = 0.138% kept HA2 GLY 26 - HN THR 96 18.61 +/- 3.66 0.938% * 0.6535% (0.33 0.02 0.02) = 0.124% kept HA VAL 73 - HN LEU 17 11.40 +/- 3.38 4.968% * 0.1175% (0.06 0.02 0.14) = 0.118% kept HB3 HIS+ 4 - HN LEU 17 15.82 +/- 5.38 4.911% * 0.0626% (0.03 0.02 0.41) = 0.062% HA THR 24 - HN THR 96 19.53 +/- 3.97 1.157% * 0.2452% (0.12 0.02 0.02) = 0.058% HA MET 1 - HN THR 96 23.81 +/- 6.90 0.788% * 0.3539% (0.18 0.02 0.02) = 0.057% HA1 GLY 26 - HN THR 96 18.90 +/- 4.26 1.120% * 0.2452% (0.12 0.02 0.02) = 0.056% HA TRP 51 - HN LEU 17 16.59 +/- 4.22 2.302% * 0.1189% (0.06 0.02 0.02) = 0.056% HA ALA 37 - HN LEU 17 15.30 +/- 2.94 2.229% * 0.1067% (0.05 0.02 0.02) = 0.048% HA LYS+ 60 - HN LEU 17 17.20 +/- 4.37 2.330% * 0.0994% (0.05 0.02 0.02) = 0.047% HA ASN 57 - HN LEU 17 17.26 +/- 4.67 2.013% * 0.1098% (0.06 0.02 0.02) = 0.045% HA2 GLY 26 - HN LEU 17 13.71 +/- 4.27 4.430% * 0.0489% (0.02 0.02 0.02) = 0.044% HA THR 38 - HN LEU 17 14.31 +/- 2.45 2.121% * 0.0864% (0.04 0.02 0.02) = 0.037% HA1 GLY 26 - HN LEU 17 13.96 +/- 4.45 5.344% * 0.0184% (0.01 0.02 0.02) = 0.020% HA LYS+ 117 - HN LEU 17 17.16 +/- 5.36 2.285% * 0.0367% (0.02 0.02 0.02) = 0.017% HA THR 24 - HN LEU 17 15.49 +/- 4.26 2.434% * 0.0184% (0.01 0.02 0.02) = 0.009% HA MET 1 - HN LEU 17 18.60 +/- 5.77 1.667% * 0.0265% (0.01 0.02 0.02) = 0.009% Distance limit 3.40 A violated in 15 structures by 2.17 A, eliminated. Peak unassigned. Peak 186 (3.91, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.703, support = 2.71, residual support = 9.13: * O HA THR 96 - HN THR 96 2.79 +/- 0.11 40.870% * 57.8559% (0.80 10.0 2.46 9.15) = 65.372% kept O HB THR 96 - HN THR 96 3.05 +/- 0.38 33.215% * 37.4273% (0.52 10.0 3.20 9.15) = 34.369% kept HA ASN 89 - HN THR 96 11.39 +/- 2.29 1.442% * 3.3638% (0.76 1.0 1.23 0.02) = 0.134% kept HA LEU 74 - HN THR 96 9.25 +/- 2.65 5.134% * 0.5523% (0.45 1.0 0.34 0.02) = 0.078% HA ASN 89 - HN LEU 17 9.73 +/- 4.79 2.564% * 0.5577% (0.06 1.0 2.72 11.55) = 0.040% HB3 SER 77 - HN THR 96 13.13 +/- 4.47 3.185% * 0.0293% (0.41 1.0 0.02 0.02) = 0.003% HB2 SER 77 - HN THR 96 13.82 +/- 4.20 1.232% * 0.0573% (0.79 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN THR 96 14.54 +/- 3.44 0.477% * 0.0488% (0.68 1.0 0.02 0.02) = 0.001% HD2 PRO 116 - HN THR 96 15.94 +/- 5.35 2.313% * 0.0089% (0.12 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN THR 96 16.60 +/- 6.14 0.565% * 0.0259% (0.36 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN THR 96 17.04 +/- 6.46 0.727% * 0.0197% (0.27 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN THR 96 14.52 +/- 2.95 0.641% * 0.0114% (0.16 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN THR 96 16.18 +/- 3.20 0.296% * 0.0156% (0.22 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN LEU 17 12.58 +/- 3.37 1.493% * 0.0025% (0.03 1.0 0.02 3.10) = 0.000% HA THR 96 - HN LEU 17 12.62 +/- 2.96 0.750% * 0.0043% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 17 14.26 +/- 3.15 0.564% * 0.0037% (0.05 1.0 0.02 0.02) = 0.000% HB THR 96 - HN LEU 17 13.04 +/- 2.95 0.721% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN LEU 17 18.67 +/- 3.48 0.287% * 0.0043% (0.06 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LEU 17 14.17 +/- 3.29 0.939% * 0.0012% (0.02 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN LEU 17 18.34 +/- 6.07 0.524% * 0.0019% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN LEU 17 19.28 +/- 5.81 0.639% * 0.0015% (0.02 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN LEU 17 17.90 +/- 3.49 0.331% * 0.0022% (0.03 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN LEU 17 13.95 +/- 4.70 0.668% * 0.0009% (0.01 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN LEU 17 15.77 +/- 4.75 0.422% * 0.0007% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.79, support = 4.44, residual support = 13.9: QG2 THR 95 - HN THR 96 3.05 +/- 0.75 69.398% * 83.5324% (0.79 4.49 14.10) = 98.240% kept HG LEU 74 - HN THR 96 9.83 +/- 1.92 5.236% * 13.0771% (0.78 0.72 0.02) = 1.160% kept HG LEU 74 - HN LEU 17 11.17 +/- 3.80 11.326% * 3.0547% (0.06 2.24 3.10) = 0.586% kept QG2 THR 79 - HN THR 96 13.62 +/- 3.51 2.309% * 0.2124% (0.45 0.02 0.02) = 0.008% QG2 THR 95 - HN LEU 17 10.86 +/- 2.98 4.559% * 0.0278% (0.06 0.02 0.02) = 0.002% QG2 THR 61 - HN THR 96 15.12 +/- 3.01 1.486% * 0.0742% (0.16 0.02 0.02) = 0.002% QG2 THR 79 - HN LEU 17 17.37 +/- 3.02 2.041% * 0.0159% (0.03 0.02 0.02) = 0.001% QG2 THR 61 - HN LEU 17 14.76 +/- 3.94 3.645% * 0.0056% (0.01 0.02 0.02) = 0.000% Distance limit 4.16 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 = 3.71, residual support = 14.1: * O HA THR 95 - HN THR 96 2.42 +/- 0.24 77.640% * 93.7563% (0.80 10.0 3.72 14.10) = 99.741% kept HA ILE 19 - HN THR 96 9.26 +/- 2.20 3.091% * 4.9354% (0.64 1.0 1.31 4.14) = 0.209% kept HA ASN 89 - HN THR 96 11.39 +/- 2.29 2.597% * 1.0624% (0.15 1.0 1.23 0.02) = 0.038% HA ASN 89 - HN LEU 17 9.73 +/- 4.79 3.623% * 0.1762% (0.01 1.0 2.72 11.55) = 0.009% HA SER 69 - HN THR 96 10.01 +/- 3.98 3.935% * 0.0531% (0.45 1.0 0.02 0.02) = 0.003% HA ILE 19 - HN LEU 17 6.08 +/- 0.73 5.513% * 0.0056% (0.05 1.0 0.02 0.86) = 0.000% HA SER 69 - HN LEU 17 11.67 +/- 2.85 2.360% * 0.0040% (0.03 1.0 0.02 0.02) = 0.000% HA THR 95 - HN LEU 17 12.38 +/- 3.27 1.240% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 190 (0.71, 8.93, 124.84 ppm): 22 chemical-shift based assignments, quality = 0.394, support = 2.95, residual support = 6.36: QG2 VAL 94 - HN THR 96 3.87 +/- 0.86 21.358% * 27.5358% (0.36 3.51 9.09) = 52.996% kept QD1 ILE 19 - HN THR 96 7.30 +/- 3.43 13.021% * 25.6168% (0.42 2.78 4.14) = 30.057% kept HG12 ILE 19 - HN THR 96 8.68 +/- 3.23 4.101% * 18.2357% (0.33 2.53 4.14) = 6.739% kept HG LEU 67 - HN THR 96 12.97 +/- 4.07 3.065% * 13.8719% (0.76 0.84 0.02) = 3.831% kept HB2 LEU 9 - HN THR 96 18.54 +/- 7.06 3.927% * 7.5317% (0.77 0.45 0.34) = 2.665% kept QD1 ILE 68 - HN THR 96 8.04 +/- 2.48 7.269% * 3.5022% (0.20 0.80 0.02) = 2.294% kept QD1 ILE 19 - HN LEU 17 6.39 +/- 0.98 6.769% * 1.0629% (0.03 1.54 0.86) = 0.648% kept HG12 ILE 19 - HN LEU 17 7.15 +/- 1.16 5.406% * 0.9460% (0.02 1.76 0.86) = 0.461% kept QG2 VAL 94 - HN LEU 17 8.60 +/- 2.66 4.538% * 0.3141% (0.03 0.53 0.02) = 0.128% kept QG2 ILE 101 - HN THR 96 9.89 +/- 2.22 2.299% * 0.3379% (0.77 0.02 0.02) = 0.070% QG2 ILE 48 - HN THR 96 13.41 +/- 2.45 0.853% * 0.3140% (0.72 0.02 0.02) = 0.024% QG2 VAL 40 - HN THR 96 12.79 +/- 3.41 1.633% * 0.1570% (0.36 0.02 0.02) = 0.023% QD2 LEU 9 - HN THR 96 15.98 +/- 5.68 2.785% * 0.0873% (0.20 0.02 0.34) = 0.022% QG2 ILE 101 - HN LEU 17 10.73 +/- 3.16 4.648% * 0.0253% (0.06 0.02 0.02) = 0.011% HG2 PRO 59 - HN THR 96 18.64 +/- 4.12 0.314% * 0.3379% (0.77 0.02 0.02) = 0.010% HB2 LEU 9 - HN LEU 17 12.74 +/- 4.53 2.421% * 0.0253% (0.06 0.02 0.02) = 0.006% QG2 ILE 48 - HN LEU 17 12.41 +/- 2.77 1.821% * 0.0235% (0.05 0.02 0.02) = 0.004% QD2 LEU 9 - HN LEU 17 11.62 +/- 3.82 5.223% * 0.0065% (0.01 0.02 0.02) = 0.003% QD1 ILE 68 - HN LEU 17 7.89 +/- 1.96 4.914% * 0.0065% (0.01 0.02 0.02) = 0.003% QG2 VAL 40 - HN LEU 17 12.49 +/- 3.39 2.658% * 0.0117% (0.03 0.02 0.02) = 0.003% HG LEU 67 - HN LEU 17 13.79 +/- 2.49 0.612% * 0.0248% (0.06 0.02 0.02) = 0.001% HG2 PRO 59 - HN LEU 17 17.19 +/- 3.81 0.364% * 0.0253% (0.06 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.65, 8.93, 124.84 ppm): 20 chemical-shift based assignments, quality = 0.711, support = 2.56, residual support = 3.18: HB3 MET 97 - HN THR 96 5.93 +/- 0.73 18.299% * 78.7237% (0.77 2.75 3.62) = 87.390% kept HB3 MET 126 - HN THR 96 17.20 +/-10.15 11.749% * 14.1570% (0.27 1.40 0.12) = 10.090% kept HB2 LEU 67 - HN THR 96 12.54 +/- 4.07 7.131% * 4.5326% (0.30 0.41 0.02) = 1.961% kept HB2 HIS+ 8 - HN THR 96 19.89 +/- 7.27 7.888% * 0.4743% (0.64 0.02 0.02) = 0.227% kept HB3 ARG+ 22 - HN THR 96 14.57 +/- 3.09 2.773% * 0.5871% (0.79 0.02 0.02) = 0.099% HG12 ILE 101 - HN THR 96 11.71 +/- 2.77 4.209% * 0.2223% (0.30 0.02 0.02) = 0.057% HB ILE 100 - HN THR 96 11.88 +/- 2.00 2.598% * 0.2223% (0.30 0.02 0.02) = 0.035% HG LEU 23 - HN THR 96 16.54 +/- 3.44 2.143% * 0.2656% (0.36 0.02 0.02) = 0.035% HG3 ARG+ 84 - HN THR 96 15.87 +/- 2.74 1.142% * 0.4743% (0.64 0.02 0.02) = 0.033% HB3 ARG+ 22 - HN LEU 17 11.91 +/- 3.43 6.770% * 0.0439% (0.06 0.02 0.02) = 0.018% HB3 MET 97 - HN LEU 17 11.38 +/- 3.51 5.032% * 0.0428% (0.06 0.02 0.02) = 0.013% HG3 LYS+ 78 - HN THR 96 15.54 +/- 4.33 1.778% * 0.0914% (0.12 0.02 0.02) = 0.010% HB ILE 100 - HN LEU 17 12.11 +/- 4.78 9.383% * 0.0166% (0.02 0.02 0.02) = 0.009% HB2 HIS+ 8 - HN LEU 17 14.67 +/- 4.38 3.132% * 0.0355% (0.05 0.02 0.02) = 0.007% HG LEU 23 - HN LEU 17 12.01 +/- 3.57 5.184% * 0.0199% (0.03 0.02 0.02) = 0.006% HG12 ILE 101 - HN LEU 17 12.48 +/- 3.72 5.080% * 0.0166% (0.02 0.02 0.02) = 0.005% HB2 LEU 67 - HN LEU 17 13.33 +/- 2.43 2.423% * 0.0166% (0.02 0.02 0.02) = 0.002% HG3 ARG+ 84 - HN LEU 17 17.72 +/- 4.07 0.966% * 0.0355% (0.05 0.02 0.02) = 0.002% HB3 MET 126 - HN LEU 17 21.49 +/- 7.73 1.142% * 0.0151% (0.02 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN LEU 17 20.54 +/- 4.73 1.177% * 0.0068% (0.01 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.35 A, kept. Peak 192 (8.48, 8.93, 124.84 ppm): 12 chemical-shift based assignments, quality = 0.153, support = 6.61, residual support = 35.9: HN GLU- 18 - HN LEU 17 4.17 +/- 0.32 49.017% * 32.3582% (0.06 7.66 42.31) = 84.681% kept HN GLU- 18 - HN THR 96 11.88 +/- 2.78 3.914% * 54.0510% (0.80 0.96 0.19) = 11.296% kept HN LYS+ 113 - HN THR 96 17.18 +/- 6.12 6.262% * 9.6312% (0.27 0.50 0.02) = 3.220% kept HN HIS+ 4 - HN LEU 17 15.77 +/- 5.47 4.450% * 0.9631% (0.02 0.74 0.41) = 0.229% kept HN GLU- 10 - HN THR 96 19.02 +/- 6.22 2.931% * 1.0678% (0.76 0.02 0.02) = 0.167% kept HN GLU- 107 - HN THR 96 13.70 +/- 4.07 5.181% * 0.5495% (0.39 0.02 0.02) = 0.152% kept HN GLY 92 - HN THR 96 11.19 +/- 1.04 3.125% * 0.8197% (0.58 0.02 0.02) = 0.137% kept HN HIS+ 4 - HN THR 96 21.36 +/- 6.41 2.642% * 0.3484% (0.25 0.02 0.02) = 0.049% HN GLU- 10 - HN LEU 17 12.35 +/- 3.96 6.674% * 0.0799% (0.06 0.02 0.02) = 0.028% HN GLY 92 - HN LEU 17 11.14 +/- 4.22 6.687% * 0.0613% (0.04 0.02 0.02) = 0.022% HN GLU- 107 - HN LEU 17 15.57 +/- 5.74 7.262% * 0.0411% (0.03 0.02 0.02) = 0.016% HN LYS+ 113 - HN LEU 17 17.12 +/- 4.92 1.855% * 0.0288% (0.02 0.02 0.02) = 0.003% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 193 (4.21, 8.22, 124.48 ppm): 17 chemical-shift based assignments, quality = 0.968, support = 2.13, residual support = 11.5: * O HA ALA 11 - HN ALA 11 2.72 +/- 0.23 72.668% * 93.6890% (0.97 10.0 2.14 11.62) = 98.786% kept HA GLU- 12 - HN ALA 11 4.88 +/- 0.66 15.235% * 5.4492% (0.92 1.0 1.23 4.91) = 1.205% kept HB3 HIS+ 14 - HN ALA 11 9.81 +/- 1.90 2.861% * 0.0918% (0.95 1.0 0.02 0.02) = 0.004% HA HIS+ 8 - HN ALA 11 7.83 +/- 0.44 3.312% * 0.0289% (0.30 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN ALA 11 14.07 +/- 4.07 1.551% * 0.0493% (0.51 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN ALA 11 19.17 +/- 4.73 0.488% * 0.0813% (0.84 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN ALA 11 20.52 +/- 4.17 0.433% * 0.0865% (0.89 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ALA 11 18.53 +/- 4.53 0.360% * 0.0879% (0.91 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 11 23.39 +/- 6.30 0.301% * 0.0886% (0.92 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 11 25.19 +/- 5.37 0.354% * 0.0680% (0.70 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 11 18.59 +/- 4.88 0.607% * 0.0290% (0.30 1.0 0.02 0.02) = 0.000% HA SER 49 - HN ALA 11 20.28 +/- 4.25 0.385% * 0.0456% (0.47 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN ALA 11 24.19 +/- 5.43 0.190% * 0.0840% (0.87 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 11 21.25 +/- 5.46 0.310% * 0.0385% (0.40 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 11 23.41 +/- 5.52 0.277% * 0.0420% (0.43 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 11 19.10 +/- 4.37 0.543% * 0.0194% (0.20 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ALA 11 27.66 +/- 7.22 0.124% * 0.0209% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 194 (8.21, 8.22, 124.48 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.97) kept Peak 195 (1.34, 8.22, 124.48 ppm): 8 chemical-shift based assignments, quality = 0.966, support = 1.88, residual support = 11.6: * O QB ALA 11 - HN ALA 11 2.64 +/- 0.35 79.443% * 99.6216% (0.97 10.0 1.88 11.62) = 99.978% kept HB2 LEU 17 - HN ALA 11 12.47 +/- 4.09 15.149% * 0.0978% (0.89 1.0 0.02 0.02) = 0.019% HG3 LYS+ 20 - HN ALA 11 15.71 +/- 3.42 0.841% * 0.0728% (0.67 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN ALA 11 16.75 +/- 5.51 1.137% * 0.0398% (0.36 1.0 0.02 0.02) = 0.001% QB ALA 91 - HN ALA 11 16.49 +/- 4.76 1.533% * 0.0236% (0.22 1.0 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 11 18.21 +/- 3.79 0.480% * 0.0647% (0.59 1.0 0.02 0.02) = 0.000% QB ALA 103 - HN ALA 11 15.07 +/- 3.93 0.836% * 0.0361% (0.33 1.0 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 11 15.65 +/- 3.25 0.580% * 0.0436% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 196 (4.78, 8.22, 124.48 ppm): 8 chemical-shift based assignments, quality = 0.809, support = 0.02, residual support = 0.02: HA ASN 15 - HN ALA 11 10.66 +/- 1.89 29.470% * 21.3725% (0.96 0.02 0.02) = 50.978% kept HA PRO 116 - HN ALA 11 22.09 +/- 6.51 8.225% * 21.1364% (0.95 0.02 0.02) = 14.070% kept HA ASP- 115 - HN ALA 11 23.23 +/- 6.37 5.560% * 21.5155% (0.97 0.02 0.02) = 9.683% kept HA LYS+ 113 - HN ALA 11 24.10 +/- 6.46 4.692% * 18.0112% (0.81 0.02 0.02) = 6.840% kept HA VAL 40 - HN ALA 11 18.68 +/- 6.17 15.950% * 4.8008% (0.22 0.02 0.02) = 6.197% kept HA HIS+ 5 - HN ALA 11 13.03 +/- 2.45 18.967% * 3.7764% (0.17 0.02 0.02) = 5.797% kept HA ASN 89 - HN ALA 11 18.53 +/- 4.53 8.059% * 5.6109% (0.25 0.02 0.02) = 3.660% kept HA MET 118 - HN ALA 11 23.42 +/- 7.58 9.077% * 3.7764% (0.17 0.02 0.02) = 2.774% kept Distance limit 4.56 A violated in 19 structures by 4.34 A, eliminated. Peak unassigned. Peak 197 (1.99, 8.22, 124.48 ppm): 12 chemical-shift based assignments, quality = 0.456, support = 0.02, residual support = 0.02: HB2 HIS+ 14 - HN ALA 11 9.18 +/- 1.72 32.406% * 10.1015% (0.43 0.02 0.02) = 37.871% kept HB2 GLU- 18 - HN ALA 11 15.01 +/- 4.38 15.066% * 7.6856% (0.33 0.02 0.02) = 13.395% kept HB2 LYS+ 108 - HN ALA 11 24.62 +/- 7.21 4.343% * 22.3319% (0.96 0.02 0.02) = 11.220% kept HB VAL 105 - HN ALA 11 20.35 +/- 5.25 8.417% * 9.2629% (0.40 0.02 0.02) = 9.020% kept HG3 PRO 104 - HN ALA 11 18.73 +/- 3.87 4.963% * 13.6659% (0.59 0.02 0.02) = 7.847% kept HG2 PRO 86 - HN ALA 11 21.65 +/- 4.27 4.297% * 11.8542% (0.51 0.02 0.02) = 5.893% kept HG2 PRO 116 - HN ALA 11 21.70 +/- 6.12 8.220% * 3.9459% (0.17 0.02 0.02) = 3.753% kept HG2 GLU- 64 - HN ALA 11 23.30 +/- 5.93 4.608% * 6.2645% (0.27 0.02 0.02) = 3.340% kept HB3 GLU- 75 - HN ALA 11 19.67 +/- 4.63 6.601% * 3.9888% (0.17 0.02 0.02) = 3.046% kept HB3 PRO 112 - HN ALA 11 23.90 +/- 6.25 4.381% * 3.4765% (0.15 0.02 0.02) = 1.762% kept HB VAL 122 - HN ALA 11 25.17 +/- 6.80 3.760% * 3.4765% (0.15 0.02 0.02) = 1.512% kept HB3 GLU- 109 - HN ALA 11 23.43 +/- 6.07 2.937% * 3.9459% (0.17 0.02 0.02) = 1.341% kept Distance limit 4.56 A violated in 17 structures by 3.61 A, eliminated. Peak unassigned. Peak 198 (3.96, 8.22, 124.48 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 0.02, residual support = 0.02: HA LYS+ 44 - HN ALA 11 19.10 +/- 4.37 12.735% * 18.4390% (0.95 0.02 0.02) = 22.193% kept HA ASN 89 - HN ALA 11 18.53 +/- 4.53 11.573% * 18.3493% (0.95 0.02 0.02) = 20.071% kept HA ALA 93 - HN ALA 11 19.63 +/- 5.60 9.126% * 18.7913% (0.97 0.02 0.02) = 16.207% kept HB3 SER 77 - HN ALA 11 23.25 +/- 4.80 7.356% * 17.9877% (0.93 0.02 0.02) = 12.506% kept HA1 GLY 114 - HN ALA 11 22.67 +/- 6.18 10.854% * 12.1562% (0.63 0.02 0.02) = 12.470% kept HA1 GLY 92 - HN ALA 11 19.76 +/- 6.63 13.752% * 4.1836% (0.22 0.02 0.02) = 5.438% kept HB THR 95 - HN ALA 11 19.63 +/- 5.96 13.723% * 4.1836% (0.22 0.02 0.02) = 5.426% kept HA ILE 48 - HN ALA 11 18.81 +/- 3.40 12.668% * 2.6182% (0.13 0.02 0.02) = 3.135% kept HA VAL 122 - HN ALA 11 25.00 +/- 6.27 8.214% * 3.2909% (0.17 0.02 0.02) = 2.555% kept Distance limit 5.50 A violated in 18 structures by 6.24 A, eliminated. Peak unassigned. Peak 199 (4.54, 8.49, 124.44 ppm): 18 chemical-shift based assignments, quality = 0.763, support = 4.18, residual support = 26.6: O HA LEU 17 - HN GLU- 18 2.36 +/- 0.17 49.522% * 41.1275% (0.70 10.0 5.47 42.31) = 58.276% kept * O HA GLU- 10 - HN GLU- 10 2.89 +/- 0.03 27.347% * 51.4939% (0.87 10.0 2.27 4.21) = 40.292% kept HA ASN 89 - HN GLU- 18 8.05 +/- 5.32 7.329% * 6.7327% (0.44 1.0 5.17 15.73) = 1.412% kept HA ASN 89 - HN GLU- 107 9.86 +/- 1.23 0.908% * 0.2769% (0.10 1.0 0.95 0.02) = 0.007% HA GLU- 10 - HN GLU- 18 13.32 +/- 4.61 4.824% * 0.0474% (0.80 1.0 0.02 0.02) = 0.007% HA LEU 17 - HN GLU- 10 12.81 +/- 4.89 1.930% * 0.0447% (0.76 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN GLU- 107 10.95 +/- 3.43 1.613% * 0.0304% (0.04 1.0 0.24 0.02) = 0.001% HA VAL 73 - HN GLU- 18 10.34 +/- 3.59 2.193% * 0.0111% (0.19 1.0 0.02 0.02) = 0.001% HA LEU 17 - HN GLU- 107 14.91 +/- 5.96 2.070% * 0.0092% (0.16 1.0 0.02 0.02) = 0.001% HA THR 79 - HN GLU- 18 18.48 +/- 3.41 0.190% * 0.0396% (0.67 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 18 19.27 +/- 4.14 0.196% * 0.0362% (0.61 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 10 18.60 +/- 5.28 0.460% * 0.0121% (0.20 1.0 0.02 0.02) = 0.000% HA THR 79 - HN GLU- 10 25.97 +/- 5.13 0.124% * 0.0430% (0.73 1.0 0.02 0.02) = 0.000% HA THR 79 - HN GLU- 107 14.68 +/- 5.48 0.501% * 0.0089% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 10 25.75 +/- 5.91 0.108% * 0.0394% (0.67 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 10 18.98 +/- 4.48 0.149% * 0.0283% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 107 16.28 +/- 5.60 0.353% * 0.0081% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 107 23.06 +/- 6.70 0.184% * 0.0106% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.74, 8.49, 124.44 ppm): 18 chemical-shift based assignments, quality = 0.289, support = 2.55, residual support = 3.27: HB2 GLN 16 - HN GLU- 18 5.66 +/- 0.87 19.107% * 60.2875% (0.22 3.36 4.10) = 70.216% kept HB VAL 94 - HN GLU- 18 9.01 +/- 4.20 13.630% * 28.4109% (0.45 0.78 1.66) = 23.604% kept HB2 HIS+ 7 - HN GLU- 10 5.86 +/- 2.38 23.464% * 3.7062% (0.46 0.10 0.02) = 5.301% kept HB2 HIS+ 7 - HN GLU- 18 15.35 +/- 6.10 5.587% * 0.6781% (0.42 0.02 0.02) = 0.231% kept HB2 GLN 16 - HN GLU- 10 12.16 +/- 3.84 4.407% * 0.3892% (0.24 0.02 0.02) = 0.105% kept HB3 GLU- 50 - HN GLU- 18 16.62 +/- 3.92 1.102% * 1.1559% (0.72 0.02 0.02) = 0.078% HB VAL 94 - HN GLU- 107 10.50 +/- 3.48 7.569% * 0.1635% (0.10 0.02 0.02) = 0.075% HB ILE 48 - HN GLU- 18 14.76 +/- 3.55 1.978% * 0.5778% (0.36 0.02 0.02) = 0.070% HB2 ARG+ 84 - HN GLU- 107 11.78 +/- 5.10 8.579% * 0.1295% (0.08 0.02 0.11) = 0.068% HB3 GLU- 50 - HN GLU- 10 19.17 +/- 4.65 0.784% * 1.2554% (0.78 0.02 0.02) = 0.060% HB2 ARG+ 84 - HN GLU- 18 15.77 +/- 4.68 1.370% * 0.5778% (0.36 0.02 0.02) = 0.048% HB2 GLN 16 - HN GLU- 107 16.14 +/- 5.61 8.619% * 0.0803% (0.05 0.02 0.02) = 0.042% HB ILE 48 - HN GLU- 10 18.33 +/- 3.69 0.918% * 0.6276% (0.39 0.02 0.02) = 0.035% HB VAL 94 - HN GLU- 10 19.08 +/- 4.97 0.500% * 0.7925% (0.49 0.02 0.02) = 0.024% HB2 ARG+ 84 - HN GLU- 10 24.52 +/- 5.69 0.621% * 0.6276% (0.39 0.02 0.02) = 0.024% HB3 GLU- 50 - HN GLU- 107 22.16 +/- 4.30 0.724% * 0.2589% (0.16 0.02 0.02) = 0.011% HB ILE 48 - HN GLU- 107 20.27 +/- 3.33 0.657% * 0.1295% (0.08 0.02 0.02) = 0.005% HB2 HIS+ 7 - HN GLU- 107 24.28 +/- 6.77 0.383% * 0.1519% (0.09 0.02 0.02) = 0.004% Distance limit 4.46 A violated in 0 structures by 0.08 A, kept. Peak 201 (0.91, 8.49, 124.44 ppm): 36 chemical-shift based assignments, quality = 0.312, support = 3.55, residual support = 32.3: QD1 LEU 17 - HN GLU- 18 3.57 +/- 1.27 22.047% * 36.9183% (0.27 4.25 42.31) = 76.139% kept HG LEU 74 - HN GLU- 18 10.46 +/- 3.83 4.649% * 29.8325% (0.48 1.97 0.78) = 12.973% kept QG2 VAL 105 - HN GLU- 107 5.82 +/- 1.02 7.029% * 4.4985% (0.13 1.08 0.02) = 2.958% kept QG1 VAL 47 - HN GLU- 18 11.83 +/- 3.23 2.476% * 9.0941% (0.61 0.47 0.02) = 2.107% kept QG2 VAL 73 - HN GLU- 18 10.05 +/- 3.56 7.099% * 2.5045% (0.70 0.11 0.02) = 1.663% kept QG1 VAL 105 - HN GLU- 107 4.80 +/- 1.02 12.161% * 1.3266% (0.06 0.75 0.02) = 1.509% kept HG13 ILE 68 - HN GLU- 18 9.02 +/- 1.76 1.934% * 5.1043% (0.72 0.22 0.02) = 0.924% kept QG2 VAL 73 - HN GLU- 107 8.66 +/- 3.46 7.908% * 0.5309% (0.16 0.11 0.02) = 0.393% kept QG2 VAL 105 - HN GLU- 18 9.12 +/- 3.65 2.160% * 1.9299% (0.58 0.10 0.02) = 0.390% kept QG2 VAL 99 - HN GLU- 18 11.50 +/- 3.97 5.574% * 0.4259% (0.67 0.02 0.02) = 0.222% kept QD1 LEU 67 - HN GLU- 18 12.15 +/- 2.82 1.128% * 1.6328% (0.67 0.08 0.02) = 0.172% kept QG2 VAL 87 - HN GLU- 18 11.07 +/- 4.96 3.237% * 0.4423% (0.70 0.02 0.02) = 0.134% kept QD1 LEU 17 - HN GLU- 10 11.85 +/- 4.45 4.077% * 0.1889% (0.30 0.02 0.02) = 0.072% QG2 VAL 73 - HN GLU- 10 16.48 +/- 5.51 1.313% * 0.4803% (0.76 0.02 0.02) = 0.059% HG LEU 74 - HN GLU- 107 12.22 +/- 2.32 0.715% * 0.5234% (0.11 0.15 0.02) = 0.035% QD1 LEU 67 - HN GLU- 10 15.58 +/- 4.06 0.719% * 0.4625% (0.73 0.02 0.02) = 0.031% QG1 VAL 47 - HN GLU- 10 14.80 +/- 3.93 0.713% * 0.4232% (0.67 0.02 0.02) = 0.028% QG1 VAL 105 - HN GLU- 18 10.12 +/- 3.69 1.905% * 0.1574% (0.25 0.02 0.02) = 0.028% QG2 VAL 99 - HN GLU- 10 14.89 +/- 4.55 0.631% * 0.4625% (0.73 0.02 0.02) = 0.027% QG2 VAL 87 - HN GLU- 107 10.08 +/- 2.69 2.324% * 0.0991% (0.16 0.02 0.02) = 0.022% HG13 ILE 68 - HN GLU- 10 16.05 +/- 3.42 0.353% * 0.4966% (0.78 0.02 0.02) = 0.016% QG1 VAL 80 - HN GLU- 18 14.16 +/- 3.28 0.999% * 0.1739% (0.27 0.02 0.02) = 0.016% QG2 VAL 87 - HN GLU- 10 19.07 +/- 4.26 0.273% * 0.4803% (0.76 0.02 0.02) = 0.012% QG2 VAL 105 - HN GLU- 10 17.08 +/- 4.78 0.320% * 0.4021% (0.63 0.02 0.02) = 0.012% QD1 LEU 17 - HN GLU- 107 11.89 +/- 5.21 2.173% * 0.0390% (0.06 0.02 0.02) = 0.008% QG1 VAL 80 - HN GLU- 107 11.38 +/- 4.50 2.148% * 0.0390% (0.06 0.02 0.02) = 0.008% QG1 VAL 122 - HN GLU- 18 15.85 +/- 4.94 0.633% * 0.1135% (0.18 0.02 0.02) = 0.007% HG LEU 74 - HN GLU- 10 18.30 +/- 3.08 0.217% * 0.3287% (0.52 0.02 0.02) = 0.007% QG1 VAL 105 - HN GLU- 10 17.70 +/- 5.02 0.385% * 0.1709% (0.27 0.02 0.02) = 0.006% QG1 VAL 47 - HN GLU- 107 16.84 +/- 3.30 0.445% * 0.0873% (0.14 0.02 0.02) = 0.004% QG2 VAL 99 - HN GLU- 107 14.82 +/- 2.27 0.406% * 0.0954% (0.15 0.02 0.02) = 0.004% QD1 LEU 67 - HN GLU- 107 16.16 +/- 2.63 0.388% * 0.0954% (0.15 0.02 0.02) = 0.003% QG1 VAL 80 - HN GLU- 10 20.69 +/- 3.45 0.192% * 0.1889% (0.30 0.02 0.02) = 0.003% QG1 VAL 122 - HN GLU- 10 21.73 +/- 5.33 0.285% * 0.1233% (0.19 0.02 0.02) = 0.003% HG13 ILE 68 - HN GLU- 107 15.63 +/- 2.70 0.329% * 0.1024% (0.16 0.02 0.02) = 0.003% QG1 VAL 122 - HN GLU- 107 15.45 +/- 4.23 0.655% * 0.0254% (0.04 0.02 0.02) = 0.002% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 202 (8.50, 8.49, 124.44 ppm): 2 diagonal assignments: * HN GLU- 10 - HN GLU- 10 (0.63) kept HN GLU- 18 - HN GLU- 18 (0.42) kept Peak 203 (1.99, 8.49, 124.44 ppm): 33 chemical-shift based assignments, quality = 0.245, support = 4.16, residual support = 29.9: O HB2 GLU- 18 - HN GLU- 18 3.35 +/- 0.67 32.879% * 86.1136% (0.25 10.0 4.21 30.73) = 96.815% kept HB2 LYS+ 108 - HN GLU- 107 5.49 +/- 0.77 9.052% * 8.6749% (0.18 1.0 2.78 6.96) = 2.685% kept HB VAL 105 - HN GLU- 107 6.45 +/- 0.78 5.358% * 0.9894% (0.07 1.0 0.84 0.02) = 0.181% kept HG3 PRO 104 - HN GLU- 107 9.20 +/- 1.32 2.744% * 1.7439% (0.12 1.0 0.86 0.02) = 0.164% kept HG3 PRO 104 - HN GLU- 18 8.50 +/- 4.78 12.085% * 0.1805% (0.52 1.0 0.02 1.34) = 0.075% HG2 PRO 86 - HN GLU- 18 12.31 +/- 5.04 3.582% * 0.1358% (0.39 1.0 0.02 0.02) = 0.017% HB VAL 105 - HN GLU- 18 11.61 +/- 3.93 2.300% * 0.1047% (0.30 1.0 0.02 0.02) = 0.008% HB2 HIS+ 14 - HN GLU- 10 11.58 +/- 2.87 1.923% * 0.1246% (0.36 1.0 0.02 0.02) = 0.008% HB2 GLU- 18 - HN GLU- 10 15.28 +/- 5.51 2.464% * 0.0935% (0.27 1.0 0.02 0.02) = 0.008% HG2 PRO 86 - HN GLU- 107 10.98 +/- 3.83 7.568% * 0.0304% (0.09 1.0 0.02 0.02) = 0.008% HB2 LYS+ 108 - HN GLU- 18 16.45 +/- 5.12 0.704% * 0.2784% (0.80 1.0 0.02 0.02) = 0.007% HB2 HIS+ 14 - HN GLU- 18 11.01 +/- 1.08 1.269% * 0.1147% (0.33 1.0 0.02 0.02) = 0.005% HB2 LYS+ 108 - HN GLU- 10 25.29 +/- 7.10 0.200% * 0.3023% (0.87 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN GLU- 18 13.01 +/- 3.46 1.065% * 0.0478% (0.14 1.0 0.02 0.02) = 0.002% HG3 PRO 104 - HN GLU- 10 19.17 +/- 4.05 0.253% * 0.1960% (0.56 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN GLU- 18 15.20 +/- 5.02 0.873% * 0.0552% (0.16 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN GLU- 107 7.81 +/- 1.15 3.625% * 0.0124% (0.04 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN GLU- 107 12.70 +/- 3.75 3.591% * 0.0107% (0.03 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 18 14.35 +/- 5.22 0.737% * 0.0430% (0.12 1.0 0.02 0.02) = 0.001% HB VAL 122 - HN GLU- 18 18.83 +/- 5.56 0.616% * 0.0489% (0.14 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 10 19.66 +/- 4.69 0.560% * 0.0519% (0.15 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 10 22.06 +/- 3.82 0.185% * 0.1475% (0.42 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN GLU- 107 13.97 +/- 5.79 1.231% * 0.0193% (0.06 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 10 20.94 +/- 5.46 0.205% * 0.1137% (0.33 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 107 13.21 +/- 4.41 2.351% * 0.0096% (0.03 1.0 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN GLU- 107 19.08 +/- 6.19 0.671% * 0.0257% (0.07 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 18 19.66 +/- 3.71 0.232% * 0.0696% (0.20 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 10 22.40 +/- 6.29 0.200% * 0.0756% (0.22 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN GLU- 10 24.06 +/- 6.77 0.232% * 0.0600% (0.17 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 10 22.13 +/- 5.92 0.254% * 0.0468% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 10 25.80 +/- 6.09 0.164% * 0.0531% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 107 17.95 +/- 5.04 0.683% * 0.0109% (0.03 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 107 23.70 +/- 4.06 0.143% * 0.0156% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.58, 8.49, 124.44 ppm): 36 chemical-shift based assignments, quality = 0.488, support = 5.39, residual support = 33.1: HG LEU 17 - HN GLU- 18 4.55 +/- 0.85 13.243% * 48.1009% (0.61 6.14 42.31) = 52.201% kept HB3 LEU 17 - HN GLU- 18 3.88 +/- 0.64 16.959% * 17.9624% (0.22 6.31 42.31) = 24.964% kept HB ILE 19 - HN GLU- 18 5.89 +/- 0.94 6.926% * 25.4731% (0.64 3.11 2.71) = 14.457% kept * HB3 LEU 9 - HN GLU- 10 3.97 +/- 0.57 16.042% * 6.2094% (0.24 2.01 0.55) = 8.163% kept HB3 LYS+ 32 - HN GLU- 18 8.51 +/- 2.50 2.340% * 0.1777% (0.70 0.02 1.24) = 0.034% HD3 LYS+ 32 - HN GLU- 18 9.12 +/- 2.99 4.031% * 0.0769% (0.30 0.02 1.24) = 0.025% HG3 LYS+ 110 - HN GLU- 18 15.12 +/- 6.28 5.763% * 0.0359% (0.14 0.02 0.02) = 0.017% HG LEU 17 - HN GLU- 10 13.66 +/- 4.58 1.215% * 0.1701% (0.67 0.02 0.02) = 0.017% HB3 LEU 17 - HN GLU- 10 13.01 +/- 5.15 3.115% * 0.0619% (0.24 0.02 0.02) = 0.016% HB3 LEU 9 - HN GLU- 18 14.15 +/- 5.98 3.070% * 0.0570% (0.22 0.02 0.02) = 0.014% HG13 ILE 29 - HN GLU- 18 12.59 +/- 2.99 4.263% * 0.0405% (0.16 0.02 0.02) = 0.014% HB3 LEU 90 - HN GLU- 18 9.74 +/- 5.01 2.961% * 0.0570% (0.22 0.02 0.23) = 0.014% HB3 LYS+ 32 - HN GLU- 10 16.40 +/- 5.40 0.594% * 0.1930% (0.76 0.02 0.02) = 0.009% HG2 LYS+ 110 - HN GLU- 18 15.24 +/- 6.10 3.420% * 0.0316% (0.12 0.02 0.02) = 0.009% HD3 LYS+ 32 - HN GLU- 10 16.46 +/- 5.23 0.897% * 0.0835% (0.33 0.02 0.02) = 0.006% HG LEU 17 - HN GLU- 107 15.05 +/- 6.30 2.015% * 0.0351% (0.14 0.02 0.02) = 0.006% HB ILE 19 - HN GLU- 10 15.51 +/- 3.75 0.346% * 0.1782% (0.70 0.02 0.02) = 0.005% HG3 LYS+ 60 - HN GLU- 18 18.57 +/- 5.01 0.246% * 0.1711% (0.67 0.02 0.02) = 0.003% HB3 LEU 17 - HN GLU- 107 15.54 +/- 6.36 3.066% * 0.0128% (0.05 0.02 0.02) = 0.003% HG3 LYS+ 60 - HN GLU- 10 21.10 +/- 5.30 0.194% * 0.1859% (0.73 0.02 0.02) = 0.003% HD3 LYS+ 60 - HN GLU- 18 18.25 +/- 4.25 0.217% * 0.1407% (0.55 0.02 0.02) = 0.003% HD3 LYS+ 60 - HN GLU- 10 21.04 +/- 5.08 0.193% * 0.1529% (0.60 0.02 0.02) = 0.002% HB3 LEU 90 - HN GLU- 107 12.04 +/- 3.36 1.956% * 0.0128% (0.05 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN GLU- 107 16.79 +/- 5.39 0.544% * 0.0398% (0.16 0.02 0.02) = 0.002% HB3 LEU 90 - HN GLU- 10 20.08 +/- 6.25 0.340% * 0.0619% (0.24 0.02 0.02) = 0.002% HB ILE 19 - HN GLU- 107 14.85 +/- 3.82 0.490% * 0.0368% (0.14 0.02 0.02) = 0.001% HG13 ILE 29 - HN GLU- 10 16.01 +/- 4.02 0.403% * 0.0440% (0.17 0.02 0.02) = 0.001% HB3 LEU 9 - HN GLU- 107 24.01 +/- 7.11 0.928% * 0.0128% (0.05 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN GLU- 107 10.11 +/- 2.32 1.440% * 0.0080% (0.03 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN GLU- 107 9.85 +/- 2.45 1.575% * 0.0071% (0.03 0.02 0.02) = 0.001% HG3 LYS+ 60 - HN GLU- 107 22.46 +/- 4.72 0.211% * 0.0383% (0.15 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN GLU- 107 16.88 +/- 5.61 0.461% * 0.0172% (0.07 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN GLU- 107 22.05 +/- 4.34 0.156% * 0.0315% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 10 24.81 +/- 6.49 0.124% * 0.0343% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 10 24.61 +/- 6.29 0.106% * 0.0390% (0.15 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 107 20.09 +/- 2.56 0.150% * 0.0091% (0.04 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.34, 8.49, 124.44 ppm): 24 chemical-shift based assignments, quality = 0.756, support = 5.58, residual support = 31.9: HB2 LEU 17 - HN GLU- 18 3.73 +/- 0.64 22.388% * 53.9401% (0.77 6.80 42.31) = 72.990% kept QB ALA 11 - HN GLU- 10 4.79 +/- 0.56 12.651% * 22.7602% (0.87 2.56 4.87) = 17.404% kept HG LEU 74 - HN GLU- 18 10.46 +/- 3.83 7.779% * 9.8021% (0.49 1.97 0.78) = 4.609% kept HG13 ILE 19 - HN GLU- 18 7.24 +/- 1.05 5.715% * 8.3761% (0.39 2.09 2.71) = 2.893% kept QB ALA 103 - HN GLU- 18 7.37 +/- 3.66 11.503% * 2.0196% (0.22 0.88 1.10) = 1.404% kept QB ALA 91 - HN GLU- 18 8.13 +/- 3.80 8.677% * 0.5719% (0.22 0.25 0.02) = 0.300% kept HG3 LYS+ 20 - HN GLU- 18 7.96 +/- 1.34 3.580% * 1.2823% (0.61 0.20 0.02) = 0.277% kept HB2 LEU 17 - HN GLU- 10 13.24 +/- 5.16 4.760% * 0.1722% (0.84 0.02 0.02) = 0.050% QB ALA 11 - HN GLU- 18 11.71 +/- 3.16 2.081% * 0.1640% (0.80 0.02 0.02) = 0.021% HB2 LEU 17 - HN GLU- 107 15.57 +/- 6.26 4.982% * 0.0355% (0.17 0.02 0.02) = 0.011% HG LEU 74 - HN GLU- 107 12.22 +/- 2.32 0.993% * 0.1720% (0.11 0.15 0.02) = 0.010% HG3 LYS+ 20 - HN GLU- 10 15.74 +/- 3.15 0.608% * 0.1364% (0.67 0.02 0.02) = 0.005% HG3 ARG+ 22 - HN GLU- 10 16.75 +/- 5.20 0.879% * 0.0800% (0.39 0.02 0.02) = 0.004% QB ALA 91 - HN GLU- 107 8.48 +/- 2.22 5.576% * 0.0102% (0.05 0.02 0.02) = 0.003% HG3 ARG+ 22 - HN GLU- 18 13.45 +/- 1.91 0.774% * 0.0737% (0.36 0.02 0.02) = 0.003% QB ALA 11 - HN GLU- 107 19.60 +/- 6.15 1.482% * 0.0367% (0.18 0.02 0.02) = 0.003% HG13 ILE 19 - HN GLU- 10 15.99 +/- 3.70 0.477% * 0.0869% (0.42 0.02 0.02) = 0.003% QB ALA 103 - HN GLU- 10 15.26 +/- 4.06 0.573% * 0.0496% (0.24 0.02 0.02) = 0.002% HG LEU 74 - HN GLU- 10 18.30 +/- 3.08 0.256% * 0.1080% (0.53 0.02 0.02) = 0.002% QB ALA 91 - HN GLU- 10 16.87 +/- 4.85 0.443% * 0.0496% (0.24 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN GLU- 107 14.46 +/- 3.51 0.741% * 0.0281% (0.14 0.02 0.02) = 0.001% QB ALA 103 - HN GLU- 107 9.02 +/- 1.33 1.966% * 0.0102% (0.05 0.02 0.02) = 0.001% HG13 ILE 19 - HN GLU- 107 14.42 +/- 3.84 0.898% * 0.0179% (0.09 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN GLU- 107 19.50 +/- 3.20 0.220% * 0.0165% (0.08 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.70, 8.49, 124.44 ppm): 36 chemical-shift based assignments, quality = 0.619, support = 1.68, residual support = 1.56: * HB2 LEU 9 - HN GLU- 10 4.07 +/- 0.72 18.348% * 15.4562% (0.87 0.80 0.55) = 38.181% kept QD1 ILE 19 - HN GLU- 18 6.35 +/- 0.82 5.779% * 34.7183% (0.55 2.83 2.71) = 27.014% kept QG2 VAL 94 - HN GLU- 18 7.74 +/- 2.90 8.194% * 12.6433% (0.49 1.17 1.66) = 13.947% kept HG12 ILE 19 - HN GLU- 18 7.23 +/- 0.81 3.390% * 28.1836% (0.45 2.79 2.71) = 12.864% kept QD2 LEU 9 - HN GLU- 10 4.69 +/- 0.73 13.163% * 3.8882% (0.13 1.30 0.55) = 6.890% kept QG2 ILE 101 - HN GLU- 18 10.15 +/- 3.19 5.409% * 0.3097% (0.70 0.02 0.02) = 0.226% kept QD1 ILE 68 - HN GLU- 18 8.15 +/- 1.90 4.026% * 0.2893% (0.12 0.11 0.02) = 0.157% kept QG2 VAL 40 - HN GLU- 10 15.96 +/- 6.87 6.795% * 0.1197% (0.27 0.02 0.02) = 0.109% kept HB2 LEU 9 - HN GLU- 18 13.85 +/- 5.78 1.541% * 0.3570% (0.80 0.02 0.02) = 0.074% QD2 LEU 9 - HN GLU- 18 12.45 +/- 5.29 9.107% * 0.0551% (0.12 0.02 0.02) = 0.068% QG2 ILE 101 - HN GLU- 10 15.42 +/- 3.35 1.286% * 0.3363% (0.76 0.02 0.02) = 0.058% HG2 PRO 59 - HN GLU- 10 20.07 +/- 5.37 1.108% * 0.3877% (0.87 0.02 0.02) = 0.058% QG2 VAL 40 - HN GLU- 18 12.96 +/- 3.50 3.134% * 0.1102% (0.25 0.02 0.02) = 0.046% QG2 ILE 48 - HN GLU- 18 12.75 +/- 2.83 1.050% * 0.2728% (0.61 0.02 0.02) = 0.039% HG2 PRO 59 - HN GLU- 18 17.71 +/- 4.76 0.701% * 0.3570% (0.80 0.02 0.02) = 0.034% HG LEU 67 - HN GLU- 18 14.37 +/- 2.78 0.666% * 0.3562% (0.80 0.02 0.02) = 0.032% QG2 VAL 94 - HN GLU- 10 15.34 +/- 4.20 0.920% * 0.2352% (0.53 0.02 0.02) = 0.029% QD1 ILE 19 - HN GLU- 10 13.57 +/- 3.32 0.722% * 0.2663% (0.60 0.02 0.02) = 0.026% HG LEU 67 - HN GLU- 10 18.94 +/- 4.66 0.451% * 0.3869% (0.87 0.02 0.02) = 0.023% QG2 VAL 94 - HN GLU- 107 9.56 +/- 2.81 3.329% * 0.0485% (0.11 0.02 0.02) = 0.022% QG2 ILE 48 - HN GLU- 10 15.78 +/- 2.78 0.432% * 0.2963% (0.67 0.02 0.02) = 0.017% HG12 ILE 19 - HN GLU- 10 15.85 +/- 3.82 0.494% * 0.2195% (0.49 0.02 0.02) = 0.015% QG2 ILE 101 - HN GLU- 107 10.89 +/- 2.51 1.528% * 0.0694% (0.16 0.02 0.02) = 0.014% QG1 VAL 62 - HN GLU- 18 15.24 +/- 3.74 1.313% * 0.0551% (0.12 0.02 0.02) = 0.010% QD1 ILE 19 - HN GLU- 107 12.23 +/- 3.26 1.236% * 0.0549% (0.12 0.02 0.02) = 0.009% HB2 LEU 9 - HN GLU- 107 23.76 +/- 7.24 0.779% * 0.0800% (0.18 0.02 0.02) = 0.008% QD1 ILE 68 - HN GLU- 10 13.48 +/- 2.58 0.916% * 0.0598% (0.13 0.02 0.02) = 0.007% HG12 ILE 19 - HN GLU- 107 14.40 +/- 3.67 0.993% * 0.0453% (0.10 0.02 0.02) = 0.006% QG1 VAL 62 - HN GLU- 10 18.09 +/- 4.69 0.542% * 0.0598% (0.13 0.02 0.02) = 0.004% QG2 ILE 48 - HN GLU- 107 17.02 +/- 2.57 0.403% * 0.0611% (0.14 0.02 0.02) = 0.003% HG LEU 67 - HN GLU- 107 18.83 +/- 3.36 0.237% * 0.0798% (0.18 0.02 0.02) = 0.003% HG2 PRO 59 - HN GLU- 107 22.33 +/- 4.41 0.230% * 0.0800% (0.18 0.02 0.02) = 0.002% QD1 ILE 68 - HN GLU- 107 13.09 +/- 2.10 0.728% * 0.0123% (0.03 0.02 0.02) = 0.001% QG2 VAL 40 - HN GLU- 107 18.27 +/- 3.46 0.353% * 0.0247% (0.06 0.02 0.02) = 0.001% QD2 LEU 9 - HN GLU- 107 20.66 +/- 5.92 0.463% * 0.0123% (0.03 0.02 0.02) = 0.001% QG1 VAL 62 - HN GLU- 107 19.04 +/- 2.83 0.232% * 0.0123% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 207 (4.69, 8.97, 124.53 ppm): 16 chemical-shift based assignments, quality = 0.995, support = 4.67, residual support = 21.1: * O HA GLN 16 - HN LEU 17 3.09 +/- 0.53 61.369% * 94.8010% (1.00 10.0 4.68 21.20) = 99.448% kept HA ASN 89 - HN LEU 17 9.73 +/- 4.79 6.744% * 4.6142% (0.36 1.0 2.72 11.55) = 0.532% kept HA ASN 89 - HN THR 96 11.39 +/- 2.29 2.444% * 0.2454% (0.04 1.0 1.23 0.02) = 0.010% HA2 GLY 30 - HN LEU 17 9.13 +/- 3.31 16.162% * 0.0188% (0.20 1.0 0.02 0.02) = 0.005% HA THR 61 - HN LEU 17 16.24 +/- 3.51 0.782% * 0.0946% (1.00 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN LEU 17 17.89 +/- 4.98 0.606% * 0.0915% (0.96 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN LEU 17 15.90 +/- 4.05 0.902% * 0.0575% (0.61 1.0 0.02 0.02) = 0.001% HA GLN 16 - HN THR 96 13.98 +/- 3.80 2.415% * 0.0112% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 17 18.03 +/- 6.18 1.165% * 0.0146% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN LEU 17 14.54 +/- 1.93 1.001% * 0.0166% (0.17 1.0 0.02 0.02) = 0.000% HA THR 61 - HN THR 96 17.14 +/- 3.55 1.277% * 0.0111% (0.12 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN THR 96 13.79 +/- 2.76 1.328% * 0.0068% (0.07 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN THR 96 18.00 +/- 4.39 0.509% * 0.0108% (0.11 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN THR 96 13.15 +/- 2.95 1.656% * 0.0022% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 96 17.01 +/- 5.13 0.993% * 0.0017% (0.02 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 96 17.14 +/- 4.97 0.648% * 0.0020% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 208 (1.72, 8.97, 124.53 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 5.04, residual support = 21.2: * HB2 GLN 16 - HN LEU 17 2.51 +/- 1.01 79.086% * 96.4969% (1.00 5.05 21.20) = 99.773% kept HB ILE 48 - HN LEU 17 14.20 +/- 3.43 4.642% * 3.1907% (0.94 0.18 0.02) = 0.194% kept HB3 GLU- 50 - HN LEU 17 15.88 +/- 4.76 11.778% * 0.2011% (0.53 0.02 0.02) = 0.031% HB2 GLN 16 - HN THR 96 13.10 +/- 3.36 2.720% * 0.0450% (0.12 0.02 0.02) = 0.002% HB ILE 48 - HN THR 96 15.98 +/- 2.59 1.297% * 0.0426% (0.11 0.02 0.02) = 0.001% HB3 GLU- 50 - HN THR 96 19.30 +/- 3.35 0.477% * 0.0237% (0.06 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.06 A, kept. Peak 209 (8.96, 8.97, 124.53 ppm): 2 diagonal assignments: * HN LEU 17 - HN LEU 17 (0.94) kept HN THR 96 - HN THR 96 (0.06) kept Peak 210 (4.55, 8.97, 124.53 ppm): 14 chemical-shift based assignments, quality = 0.996, support = 5.5, residual support = 68.5: * O HA LEU 17 - HN LEU 17 2.88 +/- 0.05 59.327% * 92.5599% (1.00 10.0 5.51 68.76) = 99.473% kept HA ASN 89 - HN LEU 17 9.73 +/- 4.79 4.066% * 6.7763% (0.54 1.0 2.72 11.55) = 0.499% kept HA ASN 89 - HN THR 96 11.39 +/- 2.29 2.550% * 0.3604% (0.06 1.0 1.23 0.02) = 0.017% HA GLU- 10 - HN LEU 17 11.53 +/- 3.61 4.526% * 0.0803% (0.87 1.0 0.02 0.02) = 0.007% HA LYS+ 72 - HN LEU 17 12.31 +/- 3.29 1.888% * 0.0286% (0.31 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LEU 17 11.40 +/- 3.38 2.513% * 0.0189% (0.20 1.0 0.02 0.14) = 0.001% HA LYS+ 72 - HN THR 96 7.71 +/- 3.08 12.710% * 0.0034% (0.04 1.0 0.02 0.02) = 0.001% HA THR 79 - HN LEU 17 20.03 +/- 3.12 0.263% * 0.0924% (1.00 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN THR 96 7.60 +/- 2.45 7.935% * 0.0022% (0.02 1.0 0.02 0.02) = 0.000% HA LEU 17 - HN THR 96 12.71 +/- 3.23 1.480% * 0.0109% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN LEU 17 20.58 +/- 4.01 0.300% * 0.0415% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN THR 96 18.95 +/- 5.71 0.908% * 0.0095% (0.10 1.0 0.02 0.02) = 0.000% HA THR 79 - HN THR 96 15.78 +/- 3.70 0.650% * 0.0109% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 96 15.48 +/- 4.32 0.884% * 0.0049% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.89, 8.97, 124.53 ppm): 20 chemical-shift based assignments, quality = 0.994, support = 4.35, residual support = 23.8: * HB3 GLN 16 - HN LEU 17 3.48 +/- 0.68 50.747% * 56.1371% (1.00 4.51 21.20) = 87.204% kept HG2 GLU- 18 - HN LEU 17 6.68 +/- 1.06 10.090% * 40.5661% (0.98 3.33 42.31) = 12.529% kept HG2 GLU- 18 - HN THR 96 11.53 +/- 2.41 3.044% * 1.8348% (0.12 1.28 0.19) = 0.171% kept HB2 GLU- 10 - HN LEU 17 12.21 +/- 4.08 3.887% * 0.2401% (0.96 0.02 0.02) = 0.029% HB3 MET 118 - HN LEU 17 16.74 +/- 5.73 4.708% * 0.1509% (0.61 0.02 0.02) = 0.022% HB3 GLN 102 - HN LEU 17 11.79 +/- 3.35 4.595% * 0.1023% (0.41 0.02 0.02) = 0.014% HG3 LYS+ 120 - HN LEU 17 19.83 +/- 5.95 1.375% * 0.2078% (0.83 0.02 0.02) = 0.009% HB3 CYS 123 - HN LEU 17 20.73 +/- 5.34 0.811% * 0.2078% (0.83 0.02 0.02) = 0.005% HB3 ARG+ 84 - HN LEU 17 17.82 +/- 4.41 0.622% * 0.1992% (0.80 0.02 0.02) = 0.004% HB3 GLN 102 - HN THR 96 10.32 +/- 3.46 9.764% * 0.0121% (0.05 0.02 0.02) = 0.004% HB3 GLU- 54 - HN LEU 17 18.18 +/- 3.87 0.756% * 0.1115% (0.45 0.02 0.02) = 0.003% HB3 GLN 16 - HN THR 96 13.72 +/- 3.55 2.247% * 0.0293% (0.12 0.02 0.02) = 0.002% HB2 GLU- 10 - HN THR 96 19.06 +/- 5.96 1.751% * 0.0283% (0.11 0.02 0.02) = 0.002% HB3 MET 118 - HN THR 96 17.82 +/- 4.39 1.926% * 0.0178% (0.07 0.02 0.02) = 0.001% HB3 CYS 123 - HN THR 96 17.68 +/- 6.29 0.913% * 0.0245% (0.10 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN THR 96 18.41 +/- 5.44 0.840% * 0.0245% (0.10 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN LEU 17 21.83 +/- 3.97 0.314% * 0.0620% (0.25 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN THR 96 16.76 +/- 3.10 0.712% * 0.0235% (0.09 0.02 0.02) = 0.001% HB3 GLU- 54 - HN THR 96 21.37 +/- 5.00 0.528% * 0.0131% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 96 21.18 +/- 3.92 0.370% * 0.0073% (0.03 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 212 (1.34, 8.97, 124.53 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 6.18, residual support = 67.0: * O HB2 LEU 17 - HN LEU 17 3.29 +/- 0.60 36.595% * 87.1811% (1.00 10.0 6.31 68.76) = 97.399% kept HG LEU 74 - HN LEU 17 11.17 +/- 3.80 6.026% * 5.7857% (0.59 1.0 2.24 3.10) = 1.064% kept HG3 LYS+ 20 - HN LEU 17 8.36 +/- 2.66 11.134% * 2.3555% (0.90 1.0 0.60 0.02) = 0.801% kept HG13 ILE 19 - HN LEU 17 7.18 +/- 1.18 5.241% * 4.1187% (0.65 1.0 1.46 0.86) = 0.659% kept QB ALA 91 - HN LEU 17 9.37 +/- 3.87 10.174% * 0.1419% (0.41 1.0 0.08 0.50) = 0.044% HG LEU 74 - HN THR 96 9.83 +/- 1.92 2.445% * 0.2184% (0.07 1.0 0.72 0.02) = 0.016% QB ALA 11 - HN LEU 17 10.01 +/- 2.82 3.151% * 0.0825% (0.94 1.0 0.02 0.02) = 0.008% HG3 ARG+ 22 - HN LEU 17 12.82 +/- 3.33 1.379% * 0.0529% (0.61 1.0 0.02 0.02) = 0.002% QB ALA 103 - HN LEU 17 8.42 +/- 3.36 4.336% * 0.0153% (0.17 1.0 0.02 0.02) = 0.002% HG13 ILE 19 - HN THR 96 8.99 +/- 3.08 6.829% * 0.0066% (0.08 1.0 0.02 4.14) = 0.001% HG3 LYS+ 20 - HN THR 96 10.44 +/- 3.05 3.558% * 0.0092% (0.11 1.0 0.02 0.02) = 0.001% QB ALA 11 - HN THR 96 16.87 +/- 5.01 1.961% * 0.0097% (0.11 1.0 0.02 0.02) = 0.001% HB2 LEU 17 - HN THR 96 12.92 +/- 3.69 1.770% * 0.0103% (0.12 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN THR 96 15.02 +/- 3.89 1.396% * 0.0062% (0.07 1.0 0.02 0.02) = 0.000% QB ALA 91 - HN THR 96 10.08 +/- 0.90 1.591% * 0.0042% (0.05 1.0 0.02 0.02) = 0.000% QB ALA 103 - HN THR 96 9.74 +/- 2.03 2.415% * 0.0018% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.624, support = 1.32, residual support = 1.58: HG LEU 74 - HN LEU 17 11.17 +/- 3.80 3.757% * 54.6435% (0.55 2.24 3.10) = 50.386% kept QG1 VAL 47 - HN LEU 17 11.49 +/- 3.29 5.081% * 21.3998% (0.98 0.49 0.02) = 26.691% kept QG2 VAL 47 - HN LEU 17 11.40 +/- 3.49 3.497% * 6.1075% (0.57 0.24 0.02) = 5.242% kept QG2 VAL 73 - HN LEU 17 10.93 +/- 3.46 4.704% * 2.6555% (0.34 0.18 0.14) = 3.066% kept QD1 LEU 67 - HN THR 96 10.94 +/- 3.66 5.583% * 1.9245% (0.11 0.39 0.02) = 2.637% kept HG13 ILE 68 - HN THR 96 9.71 +/- 2.85 4.799% * 2.1790% (0.11 0.47 0.02) = 2.567% kept QG2 VAL 73 - HN THR 96 6.93 +/- 2.46 10.191% * 0.8688% (0.04 0.49 0.02) = 2.173% kept QG2 VAL 105 - HN LEU 17 10.29 +/- 3.50 6.550% * 0.8754% (0.99 0.02 0.02) = 1.407% kept HG LEU 74 - HN THR 96 9.83 +/- 1.92 2.401% * 2.0631% (0.07 0.72 0.02) = 1.216% kept HG13 ILE 68 - HN LEU 17 8.76 +/- 1.73 4.013% * 0.7921% (0.90 0.02 0.02) = 0.780% kept QG1 VAL 122 - HN LEU 17 16.13 +/- 5.42 3.921% * 0.6413% (0.73 0.02 0.02) = 0.617% kept QG2 VAL 99 - HN THR 96 9.40 +/- 2.38 2.969% * 0.7844% (0.04 0.49 0.02) = 0.572% kept QD1 LEU 67 - HN LEU 17 11.59 +/- 2.68 2.510% * 0.8355% (0.94 0.02 0.02) = 0.515% kept QG2 VAL 125 - HN THR 96 14.93 +/- 7.13 3.106% * 0.6582% (0.06 0.24 0.02) = 0.502% kept QG2 VAL 87 - HN LEU 17 12.29 +/- 4.60 1.766% * 0.8153% (0.92 0.02 0.02) = 0.353% kept QG2 VAL 99 - HN LEU 17 11.36 +/- 4.31 5.033% * 0.2726% (0.31 0.02 0.25) = 0.337% kept QG1 VAL 40 - HN LEU 17 12.11 +/- 2.82 1.863% * 0.4299% (0.49 0.02 0.02) = 0.197% kept QG2 VAL 105 - HN THR 96 9.97 +/- 2.98 6.267% * 0.1032% (0.12 0.02 0.02) = 0.159% kept QG2 VAL 87 - HN THR 96 13.81 +/- 4.14 5.499% * 0.0961% (0.11 0.02 0.02) = 0.130% kept QG1 VAL 80 - HN LEU 17 15.39 +/- 2.99 0.578% * 0.7661% (0.87 0.02 0.02) = 0.109% kept QG1 VAL 122 - HN THR 96 13.94 +/- 6.28 4.649% * 0.0756% (0.09 0.02 0.02) = 0.086% QG2 VAL 122 - HN LEU 17 16.40 +/- 5.00 1.456% * 0.2202% (0.25 0.02 0.02) = 0.079% QG2 VAL 125 - HN LEU 17 18.56 +/- 5.04 0.379% * 0.4647% (0.53 0.02 0.02) = 0.043% QG1 VAL 47 - HN THR 96 13.59 +/- 2.96 1.527% * 0.1020% (0.12 0.02 0.02) = 0.038% QG1 VAL 80 - HN THR 96 12.81 +/- 2.88 1.645% * 0.0903% (0.10 0.02 0.02) = 0.036% QG1 VAL 40 - HN THR 96 12.23 +/- 3.51 2.088% * 0.0507% (0.06 0.02 0.02) = 0.026% QG2 VAL 122 - HN THR 96 14.39 +/- 5.98 2.950% * 0.0260% (0.03 0.02 0.02) = 0.019% QG2 VAL 47 - HN THR 96 13.78 +/- 2.60 1.220% * 0.0589% (0.07 0.02 0.02) = 0.018% Distance limit 4.80 A violated in 0 structures by 0.16 A, kept. Peak 214 (1.60, 8.97, 124.53 ppm): 20 chemical-shift based assignments, quality = 0.997, support = 4.88, residual support = 68.3: * O HB3 LEU 17 - HN LEU 17 3.39 +/- 0.37 41.135% * 96.6026% (1.00 10.0 4.91 68.76) = 99.293% kept HD3 LYS+ 32 - HN LEU 17 8.82 +/- 2.67 10.663% * 1.8041% (0.98 1.0 0.38 0.02) = 0.481% kept HB3 LYS+ 32 - HN LEU 17 8.16 +/- 2.24 7.189% * 1.0420% (0.57 1.0 0.38 0.02) = 0.187% kept HB ILE 100 - HN LEU 17 12.11 +/- 4.78 10.528% * 0.0330% (0.34 1.0 0.02 0.02) = 0.009% HB2 LEU 67 - HN THR 96 12.54 +/- 4.07 3.805% * 0.0792% (0.04 1.0 0.41 0.02) = 0.008% HG3 LYS+ 110 - HN LEU 17 16.86 +/- 5.51 3.031% * 0.0932% (0.96 1.0 0.02 0.02) = 0.007% HG2 LYS+ 110 - HN LEU 17 17.01 +/- 5.26 2.946% * 0.0914% (0.94 1.0 0.02 0.02) = 0.007% HG12 ILE 101 - HN LEU 17 12.48 +/- 3.72 2.373% * 0.0330% (0.34 1.0 0.02 0.02) = 0.002% HG LEU 23 - HN LEU 17 12.01 +/- 3.57 2.604% * 0.0269% (0.28 1.0 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN THR 96 13.52 +/- 4.26 1.342% * 0.0367% (0.07 1.0 0.11 0.02) = 0.001% HG3 LYS+ 78 - HN LEU 17 20.54 +/- 4.73 0.645% * 0.0625% (0.65 1.0 0.02 0.02) = 0.001% HB2 LEU 67 - HN LEU 17 13.33 +/- 2.43 1.017% * 0.0330% (0.34 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN THR 96 16.12 +/- 6.12 2.126% * 0.0110% (0.11 1.0 0.02 0.02) = 0.001% HB3 LEU 17 - HN THR 96 13.19 +/- 3.72 1.909% * 0.0114% (0.12 1.0 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN THR 96 14.26 +/- 4.52 1.782% * 0.0112% (0.12 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN THR 96 16.40 +/- 6.18 1.607% * 0.0108% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 101 - HN THR 96 11.71 +/- 2.77 2.175% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN THR 96 15.54 +/- 4.33 0.937% * 0.0074% (0.08 1.0 0.02 0.02) = 0.000% HB ILE 100 - HN THR 96 11.88 +/- 2.00 1.167% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HG LEU 23 - HN THR 96 16.54 +/- 3.44 1.017% * 0.0032% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.54 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 = 0.812, support = 3.83, residual support = 22.0: * QG2 VAL 73 - HN VAL 73 2.95 +/- 0.67 44.588% * 49.4798% (0.83 4.04 23.15) = 87.122% kept HG LEU 74 - HN VAL 73 6.92 +/- 0.97 4.815% * 37.0496% (0.64 3.93 23.45) = 7.045% kept QG1 VAL 105 - HN VAL 73 7.88 +/- 3.89 13.961% * 6.2351% (0.92 0.46 2.73) = 3.437% kept QG2 VAL 105 - HN VAL 73 7.15 +/- 3.50 15.761% * 2.0246% (0.15 0.89 2.73) = 1.260% kept QD1 LEU 17 - HN VAL 73 10.03 +/- 3.43 6.768% * 3.8887% (0.94 0.28 0.14) = 1.039% kept QG2 VAL 99 - HN VAL 73 9.95 +/- 2.84 6.040% * 0.2544% (0.86 0.02 0.02) = 0.061% HG12 ILE 68 - HN VAL 73 10.28 +/- 1.40 1.567% * 0.1543% (0.52 0.02 0.02) = 0.010% QG2 VAL 62 - HN VAL 73 14.61 +/- 2.93 0.720% * 0.1779% (0.60 0.02 0.02) = 0.005% HG13 ILE 68 - HN VAL 73 9.99 +/- 1.17 1.508% * 0.0815% (0.28 0.02 0.02) = 0.005% QG2 ILE 29 - HN VAL 73 13.04 +/- 2.05 0.622% * 0.1543% (0.52 0.02 0.02) = 0.004% QG2 VAL 87 - HN VAL 73 11.42 +/- 2.80 1.172% * 0.0731% (0.25 0.02 0.02) = 0.003% HG12 ILE 29 - HN VAL 73 15.88 +/- 2.67 0.418% * 0.1897% (0.64 0.02 0.02) = 0.003% QD1 LEU 67 - HN VAL 73 11.81 +/- 2.34 1.172% * 0.0653% (0.22 0.02 0.02) = 0.003% QG1 VAL 47 - HN VAL 73 13.81 +/- 2.82 0.644% * 0.0514% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 63 - HN VAL 73 20.99 +/- 3.68 0.242% * 0.1205% (0.41 0.02 0.02) = 0.001% Distance limit 3.61 A violated in 0 structures by 0.02 A, kept. Peak 216 (4.57, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 4.31, residual support = 17.0: O HA LYS+ 72 - HN VAL 73 2.45 +/- 0.24 82.143% * 96.1620% (1.00 10.0 4.31 16.99) = 99.803% kept HA ASN 89 - HN VAL 73 8.46 +/- 2.46 4.117% * 3.6665% (0.50 1.0 1.50 0.90) = 0.191% kept HA THR 79 - HN VAL 73 11.63 +/- 3.27 11.309% * 0.0328% (0.34 1.0 0.02 0.02) = 0.005% HA LEU 17 - HN VAL 73 12.39 +/- 3.79 1.544% * 0.0297% (0.31 1.0 0.02 0.14) = 0.001% HA LEU 9 - HN VAL 73 19.33 +/- 6.34 0.702% * 0.0622% (0.64 1.0 0.02 0.02) = 0.001% HA ASP- 25 - HN VAL 73 21.40 +/- 3.00 0.185% * 0.0468% (0.48 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 73 - HN VAL 73 Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 217 (8.57, 8.58, 124.50 ppm): 1 diagonal assignment: * HN VAL 73 - HN VAL 73 (0.76) kept Peak 218 (1.95, 8.58, 124.50 ppm): 14 chemical-shift based assignments, quality = 0.832, support = 0.606, residual support = 1.91: HB2 GLU- 75 - HN VAL 73 7.62 +/- 1.99 17.185% * 45.3111% (0.96 0.72 1.92) = 54.902% kept HG3 PRO 31 - HN VAL 73 10.76 +/- 3.14 11.429% * 29.5127% (0.99 0.45 0.42) = 23.782% kept HG3 PRO 104 - HN VAL 73 6.45 +/- 2.90 26.128% * 8.3963% (0.20 0.65 4.91) = 15.468% kept HB2 PRO 116 - HN VAL 73 12.51 +/- 3.72 7.605% * 5.8341% (0.72 0.12 0.02) = 3.128% kept HG2 PRO 112 - HN VAL 73 15.43 +/- 5.26 10.215% * 1.0491% (0.80 0.02 0.02) = 0.756% kept HB VAL 122 - HN VAL 73 14.27 +/- 6.78 11.828% * 0.9000% (0.68 0.02 0.02) = 0.751% kept HG3 PRO 116 - HN VAL 73 12.32 +/- 3.88 5.472% * 1.0491% (0.80 0.02 0.02) = 0.405% kept HB3 GLU- 109 - HN VAL 73 14.33 +/- 4.57 5.086% * 0.8476% (0.64 0.02 0.02) = 0.304% kept HB ILE 29 - HN VAL 73 15.23 +/- 2.57 1.056% * 3.8359% (0.45 0.13 0.02) = 0.286% kept HB VAL 13 - HN VAL 73 16.70 +/- 3.68 1.354% * 1.0013% (0.76 0.02 0.02) = 0.096% HB3 LYS+ 55 - HN VAL 73 20.04 +/- 4.79 0.903% * 1.3073% (0.99 0.02 0.02) = 0.083% HB3 PRO 35 - HN VAL 73 18.21 +/- 3.23 0.622% * 0.4044% (0.31 0.02 0.02) = 0.018% HB2 LEU 23 - HN VAL 73 16.80 +/- 2.74 0.686% * 0.2917% (0.22 0.02 0.02) = 0.014% HB3 GLU- 56 - HN VAL 73 21.01 +/- 4.81 0.433% * 0.2593% (0.20 0.02 0.02) = 0.008% Distance limit 3.67 A violated in 0 structures by 0.47 A, kept. Peak 219 (1.82, 8.58, 124.50 ppm): 16 chemical-shift based assignments, quality = 0.96, support = 3.11, residual support = 22.4: * O HB VAL 73 - HN VAL 73 2.94 +/- 0.60 32.976% * 81.0382% (1.00 10.0 2.99 23.15) = 89.114% kept HD3 LYS+ 72 - HN VAL 73 4.49 +/- 1.08 16.415% * 14.1445% (0.86 1.0 4.02 16.99) = 7.743% kept HB3 LYS+ 72 - HN VAL 73 3.44 +/- 0.67 25.135% * 3.3726% (0.17 1.0 4.75 16.99) = 2.827% kept HB2 LYS+ 66 - HN VAL 73 14.50 +/- 4.55 8.844% * 1.0183% (0.48 1.0 0.52 0.02) = 0.300% kept HG3 PRO 112 - HN VAL 73 15.61 +/- 4.84 4.435% * 0.0524% (0.64 1.0 0.02 0.02) = 0.008% HB2 PRO 104 - HN VAL 73 7.67 +/- 3.04 6.129% * 0.0125% (0.15 1.0 0.02 4.91) = 0.003% HB2 GLU- 109 - HN VAL 73 14.44 +/- 4.33 0.924% * 0.0619% (0.76 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN VAL 73 15.94 +/- 5.17 2.308% * 0.0142% (0.17 1.0 0.02 0.02) = 0.001% HD3 LYS+ 117 - HN VAL 73 17.22 +/- 3.27 0.276% * 0.0794% (0.98 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN VAL 73 19.10 +/- 4.48 0.247% * 0.0677% (0.83 1.0 0.02 0.02) = 0.001% HB3 PRO 59 - HN VAL 73 19.21 +/- 4.80 0.240% * 0.0524% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN VAL 73 16.04 +/- 3.39 0.461% * 0.0250% (0.31 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN VAL 73 14.96 +/- 5.05 0.662% * 0.0160% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN VAL 73 15.77 +/- 3.11 0.364% * 0.0180% (0.22 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN VAL 73 15.65 +/- 2.98 0.386% * 0.0142% (0.17 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN VAL 73 20.87 +/- 5.71 0.197% * 0.0125% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.183, support = 4.3, residual support = 22.4: O HA VAL 73 - HN VAL 73 2.89 +/- 0.07 82.185% * 68.0667% (0.16 10.0 4.40 23.15) = 96.734% kept HA ASN 89 - HN VAL 73 8.46 +/- 2.46 5.984% * 31.2298% (0.96 1.0 1.50 0.90) = 3.232% kept HA MET 126 - HN VAL 73 17.44 +/- 7.38 4.057% * 0.2956% (0.68 1.0 0.02 0.02) = 0.021% HA ASP- 82 - HN VAL 73 11.75 +/- 3.60 6.202% * 0.0852% (0.20 1.0 0.02 0.02) = 0.009% HA LYS+ 44 - HN VAL 73 15.15 +/- 2.75 1.003% * 0.1459% (0.34 1.0 0.02 0.02) = 0.003% HA GLU- 64 - HN VAL 73 19.28 +/- 3.99 0.569% * 0.1769% (0.41 1.0 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.53, 8.58, 124.50 ppm): 10 chemical-shift based assignments, quality = 0.455, support = 4.18, residual support = 17.2: * HB2 LYS+ 72 - HN VAL 73 3.42 +/- 0.79 48.194% * 37.8645% (0.41 4.28 16.99) = 50.644% kept HG3 LYS+ 72 - HN VAL 73 4.12 +/- 1.16 36.113% * 46.1998% (0.52 4.08 16.99) = 46.303% kept HG LEU 74 - HN VAL 73 6.92 +/- 0.97 7.601% * 14.1526% (0.17 3.93 23.45) = 2.985% kept QG2 VAL 80 - HN VAL 73 9.48 +/- 2.59 3.187% * 0.3969% (0.92 0.02 0.02) = 0.035% HG LEU 9 - HN VAL 73 19.44 +/- 6.20 0.953% * 0.4290% (0.99 0.02 0.02) = 0.011% HG LEU 43 - HN VAL 73 14.14 +/- 1.44 0.804% * 0.3591% (0.83 0.02 0.02) = 0.008% HD3 LYS+ 108 - HN VAL 73 13.72 +/- 4.34 1.674% * 0.1327% (0.31 0.02 0.02) = 0.006% HB3 LEU 23 - HN VAL 73 17.29 +/- 2.53 0.470% * 0.2608% (0.60 0.02 0.02) = 0.003% HG13 ILE 29 - HN VAL 73 16.42 +/- 2.70 0.589% * 0.0851% (0.20 0.02 0.02) = 0.001% QG2 THR 24 - HN VAL 73 16.92 +/- 2.05 0.416% * 0.1195% (0.28 0.02 0.02) = 0.001% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 222 (4.72, 8.58, 124.50 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 1.12, residual support = 0.589: HA ASN 89 - HN VAL 73 8.46 +/- 2.46 50.029% * 25.3953% (0.32 1.50 0.90) = 45.186% kept HA PRO 31 - HN VAL 73 12.84 +/- 2.80 20.879% * 49.4101% (0.98 0.96 0.42) = 36.690% kept HA2 GLY 30 - HN VAL 73 13.28 +/- 3.34 20.466% * 24.6833% (0.94 0.50 0.15) = 17.966% kept HA HIS+ 7 - HN VAL 73 20.86 +/- 6.29 8.627% * 0.5113% (0.48 0.02 0.02) = 0.157% kept Distance limit 5.48 A violated in 9 structures by 2.21 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): 9 chemical-shift based assignments, quality = 0.979, support = 3.69, residual support = 14.2: * O HA LYS+ 55 - HN GLU- 56 2.98 +/- 0.48 91.027% * 99.5727% (0.98 10.0 3.69 14.20) = 99.994% kept HA ASN 89 - HN GLU- 56 16.70 +/- 5.64 3.979% * 0.0598% (0.59 1.0 0.02 0.02) = 0.003% HB THR 46 - HN GLU- 56 14.19 +/- 3.42 2.315% * 0.0996% (0.98 1.0 0.02 0.02) = 0.003% HA VAL 73 - HN GLU- 56 18.66 +/- 4.71 0.679% * 0.0374% (0.37 1.0 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 56 21.98 +/- 4.26 0.318% * 0.0698% (0.69 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 56 24.11 +/- 4.63 0.332% * 0.0494% (0.49 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 56 20.76 +/- 4.47 0.424% * 0.0381% (0.37 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 56 25.81 +/- 6.14 0.226% * 0.0575% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 56 20.05 +/- 5.49 0.699% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.96, 8.74, 124.39 ppm): 11 chemical-shift based assignments, quality = 0.646, support = 4.09, residual support = 14.2: * HB3 LYS+ 55 - HN GLU- 56 2.57 +/- 0.83 88.187% * 95.3447% (0.65 4.09 14.20) = 99.930% kept HG3 PRO 116 - HN GLU- 56 20.63 +/- 6.12 4.361% * 0.6819% (0.94 0.02 0.02) = 0.035% HG3 PRO 31 - HN GLU- 56 14.31 +/- 2.80 0.966% * 0.4952% (0.69 0.02 0.02) = 0.006% HG3 PRO 104 - HN GLU- 56 17.25 +/- 5.06 0.903% * 0.5235% (0.73 0.02 0.02) = 0.006% HB VAL 13 - HN GLU- 56 19.67 +/- 4.43 0.644% * 0.6957% (0.96 0.02 0.02) = 0.005% HB2 GLU- 75 - HN GLU- 56 18.90 +/- 4.60 1.249% * 0.3232% (0.45 0.02 0.02) = 0.005% HB3 GLU- 109 - HN GLU- 56 22.83 +/- 7.17 0.549% * 0.7193% (1.00 0.02 0.02) = 0.005% HB2 PRO 116 - HN GLU- 56 20.61 +/- 5.65 1.842% * 0.1427% (0.20 0.02 0.02) = 0.003% HB VAL 122 - HN GLU- 56 25.18 +/- 6.74 0.340% * 0.7145% (0.99 0.02 0.02) = 0.003% HG2 PRO 112 - HN GLU- 56 22.58 +/- 7.65 0.739% * 0.1798% (0.25 0.02 0.02) = 0.002% HB2 LYS+ 108 - HN GLU- 56 24.25 +/- 7.01 0.220% * 0.1798% (0.25 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.02 A, kept. Peak 228 (2.32, 8.74, 124.39 ppm): 8 chemical-shift based assignments, quality = 0.556, support = 1.77, residual support = 7.36: HA1 GLY 58 - HN GLU- 56 5.78 +/- 1.27 27.571% * 62.5044% (0.56 2.17 9.53) = 76.882% kept HB3 PRO 86 - HN GLU- 56 19.16 +/- 8.33 14.878% * 12.7886% (0.83 0.30 0.02) = 8.489% kept HG3 GLU- 64 - HN GLU- 56 13.08 +/- 4.25 13.565% * 13.9902% (0.49 0.56 0.12) = 8.467% kept HG3 GLU- 50 - HN GLU- 56 7.92 +/- 2.67 16.527% * 5.8400% (0.28 0.41 0.55) = 4.306% kept HB2 PRO 86 - HN GLU- 56 19.04 +/- 7.85 10.012% * 3.2802% (0.20 0.32 0.02) = 1.465% kept HB2 HIS+ 3 - HN GLU- 56 18.96 +/- 9.99 14.580% * 0.5029% (0.49 0.02 0.02) = 0.327% kept HB2 TYR 83 - HN GLU- 56 19.63 +/- 5.76 1.271% * 0.9538% (0.92 0.02 0.02) = 0.054% HB2 CYS 121 - HN GLU- 56 23.61 +/- 7.91 1.596% * 0.1398% (0.14 0.02 0.02) = 0.010% Distance limit 4.48 A violated in 0 structures by 0.21 A, kept. Peak 229 (2.11, 8.74, 124.39 ppm): 12 chemical-shift based assignments, quality = 0.959, support = 2.46, residual support = 9.19: * HG3 GLU- 56 - HN GLU- 56 3.27 +/- 0.67 51.006% * 79.4521% (1.00 2.49 9.27) = 94.551% kept HA1 GLY 58 - HN GLU- 56 5.78 +/- 1.27 13.772% * 13.8227% (0.20 2.17 9.53) = 4.441% kept HB VAL 87 - HN GLU- 56 19.23 +/- 8.11 12.879% * 2.2196% (0.69 0.10 0.02) = 0.667% kept HB VAL 65 - HN GLU- 56 14.38 +/- 4.67 4.481% * 2.0832% (0.73 0.09 0.02) = 0.218% kept HB3 LEU 43 - HN GLU- 56 15.26 +/- 3.10 3.227% * 0.6356% (1.00 0.02 0.02) = 0.048% HB2 LEU 43 - HN GLU- 56 14.54 +/- 3.19 7.013% * 0.2391% (0.37 0.02 0.02) = 0.039% HB VAL 47 - HN GLU- 56 12.23 +/- 2.78 2.421% * 0.1588% (0.25 0.02 0.02) = 0.009% HB3 GLU- 75 - HN GLU- 56 18.34 +/- 4.66 0.608% * 0.6128% (0.96 0.02 0.02) = 0.009% HB2 ASP- 28 - HN GLU- 56 12.72 +/- 3.13 2.182% * 0.1588% (0.25 0.02 0.02) = 0.008% HB2 LYS+ 110 - HN GLU- 56 23.09 +/- 7.86 1.087% * 0.1966% (0.31 0.02 0.02) = 0.005% HD3 LYS+ 110 - HN GLU- 56 23.85 +/- 8.26 1.153% * 0.1588% (0.25 0.02 0.02) = 0.004% HB VAL 125 - HN GLU- 56 28.14 +/- 7.39 0.173% * 0.2619% (0.41 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 230 (4.25, 8.74, 124.39 ppm): 18 chemical-shift based assignments, quality = 0.985, support = 2.95, residual support = 9.17: * O HA GLU- 56 - HN GLU- 56 2.60 +/- 0.25 59.684% * 92.3446% (0.99 10.0 2.97 9.27) = 98.957% kept HA GLU- 54 - HN GLU- 56 6.06 +/- 1.09 10.480% * 3.2777% (0.37 1.0 1.87 0.33) = 0.617% kept HA PRO 59 - HN GLU- 56 7.97 +/- 2.01 5.605% * 2.3269% (0.83 1.0 0.60 0.02) = 0.234% kept HD3 PRO 59 - HN GLU- 56 6.61 +/- 2.07 7.926% * 1.2490% (0.45 1.0 0.60 0.02) = 0.178% kept HA PRO 52 - HN GLU- 56 7.42 +/- 1.60 4.109% * 0.0418% (0.45 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN GLU- 56 16.70 +/- 5.64 1.464% * 0.0842% (0.90 1.0 0.02 0.02) = 0.002% HA SER 49 - HN GLU- 56 8.91 +/- 3.10 4.176% * 0.0288% (0.31 1.0 0.02 0.20) = 0.002% HA HIS+ 4 - HN GLU- 56 18.65 +/- 9.29 1.272% * 0.0899% (0.96 1.0 0.02 0.02) = 0.002% HA2 GLY 114 - HN GLU- 56 22.38 +/- 6.85 0.594% * 0.0930% (1.00 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN GLU- 56 14.16 +/- 4.09 0.831% * 0.0490% (0.53 1.0 0.02 0.02) = 0.001% HA SER 85 - HN GLU- 56 19.44 +/- 6.73 0.917% * 0.0418% (0.45 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN GLU- 56 18.30 +/- 4.38 0.344% * 0.0808% (0.87 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLU- 56 20.03 +/- 5.97 0.488% * 0.0454% (0.49 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 56 18.66 +/- 4.71 0.407% * 0.0495% (0.53 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 56 16.89 +/- 5.25 0.720% * 0.0259% (0.28 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 56 20.96 +/- 6.08 0.337% * 0.0527% (0.57 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 56 20.49 +/- 5.90 0.443% * 0.0383% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 56 24.11 +/- 6.71 0.203% * 0.0808% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.978, support = 3.51, residual support = 13.9: * HN LYS+ 55 - HN GLU- 56 3.89 +/- 0.68 65.402% * 87.2790% (0.99 1.00 3.57 14.20) = 98.116% kept HN VAL 87 - HN GLU- 56 18.52 +/- 7.81 21.218% * 2.9714% (0.37 1.00 0.32 0.02) = 1.084% kept T HN LYS+ 63 - HN GLU- 56 12.09 +/- 3.26 4.906% * 9.1385% (0.41 10.00 0.09 0.02) = 0.771% kept HN THR 46 - HN GLU- 56 13.51 +/- 3.03 7.340% * 0.1684% (0.34 1.00 0.02 0.02) = 0.021% HN ALA 93 - HN GLU- 56 20.11 +/- 5.25 1.133% * 0.4426% (0.90 1.00 0.02 0.02) = 0.009% Distance limit 5.28 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 = 0.735, support = 3.1, residual support = 12.8: * HB2 LYS+ 55 - HN GLU- 56 3.50 +/- 0.74 70.764% * 71.1975% (0.73 3.31 14.20) = 90.374% kept QB ALA 103 - HN GLU- 56 11.98 +/- 5.08 19.263% * 27.6207% (0.83 1.12 0.02) = 9.544% kept QG2 THR 46 - HN GLU- 56 11.83 +/- 3.11 6.067% * 0.5461% (0.92 0.02 0.02) = 0.059% HG LEU 74 - HN GLU- 56 15.25 +/- 4.10 2.126% * 0.4137% (0.70 0.02 0.02) = 0.016% HB3 LEU 74 - HN GLU- 56 16.12 +/- 4.65 1.780% * 0.2220% (0.37 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 233 (1.54, 7.73, 124.20 ppm): 13 chemical-shift based assignments, quality = 0.189, support = 0.785, residual support = 10.3: HG LEU 43 - HN ALA 42 3.68 +/- 0.46 67.673% * 51.6503% (0.17 0.81 10.66) = 96.828% kept HB3 LEU 9 - HN ALA 42 17.30 +/- 6.96 5.035% * 5.5676% (0.76 0.02 0.02) = 0.777% kept HG13 ILE 29 - HN ALA 42 13.24 +/- 2.85 2.525% * 6.3195% (0.87 0.02 0.02) = 0.442% kept QG2 THR 24 - HN ALA 42 17.00 +/- 3.15 1.615% * 6.8916% (0.94 0.02 0.02) = 0.308% kept HG3 LYS+ 60 - HN ALA 42 15.76 +/- 3.36 6.610% * 1.6220% (0.22 0.02 0.02) = 0.297% kept HG LEU 9 - HN ALA 42 17.02 +/- 6.70 3.105% * 2.9951% (0.41 0.02 0.02) = 0.258% kept HD3 LYS+ 60 - HN ALA 42 15.92 +/- 3.06 3.460% * 2.4851% (0.34 0.02 0.02) = 0.238% kept HB3 LEU 90 - HN ALA 42 18.88 +/- 4.57 1.307% * 5.5676% (0.76 0.02 0.02) = 0.202% kept QG2 VAL 80 - HN ALA 42 19.56 +/- 4.17 1.408% * 5.0043% (0.69 0.02 0.02) = 0.195% kept HB ILE 19 - HN ALA 42 11.60 +/- 2.01 3.439% * 1.8166% (0.25 0.02 0.02) = 0.173% kept HB3 LEU 23 - HN ALA 42 17.19 +/- 2.12 0.775% * 7.0308% (0.96 0.02 0.02) = 0.151% kept HG LEU 17 - HN ALA 42 16.07 +/- 3.15 1.619% * 2.0256% (0.28 0.02 0.02) = 0.091% HG LEU 74 - HN ALA 42 15.59 +/- 2.62 1.430% * 1.0240% (0.14 0.02 0.02) = 0.041% Distance limit 3.50 A violated in 0 structures by 0.27 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): 9 chemical-shift based assignments, quality = 0.987, support = 1.58, residual support = 7.06: * HB3 SER 41 - HN ALA 42 3.14 +/- 0.33 76.404% * 83.2021% (1.00 1.60 7.20) = 97.981% kept HA LYS+ 44 - HN ALA 42 6.34 +/- 0.52 10.403% * 11.4931% (0.39 0.56 0.02) = 1.843% kept HA GLU- 45 - HN ALA 42 8.00 +/- 0.92 6.486% * 1.0373% (1.00 0.02 5.98) = 0.104% kept HA ILE 48 - HN ALA 42 11.56 +/- 1.70 2.002% * 0.7039% (0.68 0.02 0.02) = 0.022% HA2 GLY 92 - HN ALA 42 19.43 +/- 5.21 1.913% * 0.5470% (0.53 0.02 0.02) = 0.016% HD3 PRO 112 - HN ALA 42 22.43 +/- 5.15 0.828% * 0.9835% (0.94 0.02 0.02) = 0.013% HA ASN 89 - HN ALA 42 16.62 +/- 3.25 0.869% * 0.8881% (0.85 0.02 0.02) = 0.012% HD3 PRO 116 - HN ALA 42 19.18 +/- 4.78 0.612% * 0.7549% (0.73 0.02 0.02) = 0.007% HA VAL 13 - HN ALA 42 19.26 +/- 3.12 0.483% * 0.3902% (0.37 0.02 0.02) = 0.003% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.22, 7.73, 124.20 ppm): 19 chemical-shift based assignments, quality = 0.998, support = 3.34, residual support = 6.01: * O HA ALA 42 - HN ALA 42 2.87 +/- 0.06 78.917% * 98.4197% (1.00 10.0 3.34 6.01) = 99.937% kept HA LYS+ 44 - HN ALA 42 6.34 +/- 0.52 7.970% * 0.5147% (0.18 1.0 0.56 0.02) = 0.053% HB3 SER 49 - HN ALA 42 12.77 +/- 2.36 1.276% * 0.0975% (0.99 1.0 0.02 0.02) = 0.002% HA LYS+ 110 - HN ALA 42 23.06 +/- 5.23 1.206% * 0.0982% (1.00 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN ALA 42 14.32 +/- 2.62 1.155% * 0.0822% (0.83 1.0 0.02 0.02) = 0.001% HA SER 49 - HN ALA 42 13.02 +/- 1.75 1.077% * 0.0788% (0.80 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN ALA 42 20.03 +/- 5.39 0.740% * 0.0854% (0.87 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HN ALA 42 18.93 +/- 5.59 1.013% * 0.0597% (0.61 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ALA 42 16.62 +/- 3.25 0.628% * 0.0917% (0.93 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN ALA 42 20.03 +/- 4.67 0.444% * 0.0965% (0.98 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN ALA 42 22.28 +/- 4.88 0.460% * 0.0676% (0.69 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HN ALA 42 18.78 +/- 5.82 1.761% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 42 15.44 +/- 2.48 0.913% * 0.0274% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 42 20.12 +/- 3.60 0.318% * 0.0715% (0.73 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN ALA 42 20.00 +/- 2.90 0.293% * 0.0752% (0.76 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 42 15.75 +/- 2.30 0.629% * 0.0343% (0.35 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 42 14.74 +/- 2.12 0.717% * 0.0195% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 42 23.89 +/- 3.94 0.249% * 0.0405% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 42 23.66 +/- 4.27 0.234% * 0.0245% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.31 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 = 2.24, residual support = 7.2: * T HN SER 41 - HN ALA 42 2.33 +/- 0.27 93.730% * 99.8252% (1.00 10.00 2.24 7.20) = 99.997% kept HN LYS+ 120 - HN ALA 42 21.39 +/- 6.96 2.070% * 0.0647% (0.65 1.00 0.02 0.02) = 0.001% HN ASN 119 - HN ALA 42 20.36 +/- 7.23 2.150% * 0.0278% (0.28 1.00 0.02 0.02) = 0.001% HN ALA 33 - HN ALA 42 12.70 +/- 2.26 1.734% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HN SER 77 - HN ALA 42 21.50 +/- 3.70 0.316% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.345, support = 2.93, residual support = 5.83: * O QB ALA 42 - HN ALA 42 2.17 +/- 0.09 67.596% * 66.4322% (0.28 10.0 3.01 6.01) = 88.816% kept QG2 THR 39 - HN ALA 42 3.79 +/- 0.93 20.071% * 25.7485% (0.94 1.0 2.28 4.67) = 10.222% kept QG2 THR 38 - HN ALA 42 5.09 +/- 0.83 7.197% * 6.6913% (0.22 1.0 2.52 1.99) = 0.953% kept HB2 LYS+ 20 - HN ALA 42 13.13 +/- 1.76 0.410% * 0.2342% (0.98 1.0 0.02 0.02) = 0.002% HD3 LYS+ 20 - HN ALA 42 13.90 +/- 2.38 0.443% * 0.1826% (0.76 1.0 0.02 0.02) = 0.002% QB ALA 37 - HN ALA 42 8.48 +/- 1.05 1.500% * 0.0532% (0.22 1.0 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN ALA 42 13.08 +/- 1.97 0.434% * 0.1826% (0.76 1.0 0.02 0.02) = 0.002% QB ALA 91 - HN ALA 42 15.39 +/- 4.43 0.687% * 0.0815% (0.34 1.0 0.02 0.02) = 0.001% HG LEU 74 - HN ALA 42 15.59 +/- 2.62 0.293% * 0.1134% (0.47 1.0 0.02 0.02) = 0.001% HG13 ILE 19 - HN ALA 42 10.67 +/- 1.54 0.720% * 0.0418% (0.17 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN ALA 42 16.44 +/- 3.70 0.552% * 0.0473% (0.20 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN ALA 42 25.05 +/- 4.72 0.096% * 0.1913% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 239 (7.98, 7.73, 124.20 ppm): 3 chemical-shift based assignments, quality = 0.896, support = 3.86, residual support = 10.7: * T HN LEU 43 - HN ALA 42 2.44 +/- 0.22 98.955% * 99.9310% (0.90 10.00 3.86 10.66) = 100.000% kept HN LYS+ 72 - HN ALA 42 13.07 +/- 1.64 0.846% * 0.0380% (0.34 1.00 0.02 0.02) = 0.000% HN MET 126 - HN ALA 42 24.93 +/- 8.02 0.199% * 0.0310% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 = 2.22, residual support = 4.67: T HN THR 39 - HN ALA 42 4.44 +/- 1.08 87.882% * 99.7519% (0.99 10.00 2.22 4.67) = 99.990% kept HN LYS+ 20 - HN ALA 42 12.13 +/- 1.74 7.173% * 0.0490% (0.49 1.00 0.02 0.02) = 0.004% HN VAL 73 - HN ALA 42 16.41 +/- 1.81 2.839% * 0.0986% (0.98 1.00 0.02 0.02) = 0.003% HN VAL 80 - HN ALA 42 24.00 +/- 4.42 2.106% * 0.1004% (1.00 1.00 0.02 0.02) = 0.002% Distance limit 5.17 A violated in 0 structures by 0.10 A, kept. Peak 241 (8.45, 8.47, 124.23 ppm): 2 diagonal assignments: * HN GLU- 107 - HN GLU- 107 (0.80) kept HN GLU- 18 - HN GLU- 18 (0.07) kept Peak 242 (4.29, 8.47, 124.23 ppm): 42 chemical-shift based assignments, quality = 0.929, support = 2.19, residual support = 6.31: * O HA THR 106 - HN GLU- 107 2.26 +/- 0.11 49.696% * 82.7781% (0.94 10.0 2.16 6.24) = 98.109% kept HA ASN 89 - HN GLU- 18 8.05 +/- 5.32 6.795% * 7.3959% (0.33 1.0 5.17 15.73) = 1.199% kept HA LEU 90 - HN GLU- 18 8.93 +/- 5.42 4.625% * 3.1271% (0.37 1.0 1.90 0.23) = 0.345% kept HA PRO 104 - HN GLU- 18 9.11 +/- 5.61 7.074% * 1.3320% (0.29 1.0 1.06 1.34) = 0.225% kept HA ASN 89 - HN GLU- 107 9.86 +/- 1.23 0.716% * 3.6044% (0.86 1.0 0.95 0.02) = 0.062% HA VAL 73 - HN GLU- 107 10.95 +/- 3.43 2.116% * 0.7990% (0.75 1.0 0.24 0.02) = 0.040% HA ARG+ 84 - HN GLU- 107 10.93 +/- 4.81 8.275% * 0.0328% (0.37 1.0 0.02 0.11) = 0.006% HA PRO 104 - HN GLU- 107 7.94 +/- 0.96 1.301% * 0.0669% (0.76 1.0 0.02 0.02) = 0.002% HA THR 106 - HN GLU- 18 12.67 +/- 5.58 2.436% * 0.0312% (0.35 1.0 0.02 0.02) = 0.002% HA LEU 90 - HN GLU- 107 11.47 +/- 2.69 0.820% * 0.0873% (0.99 1.0 0.02 0.02) = 0.002% HA SER 85 - HN GLU- 107 10.28 +/- 3.42 1.644% * 0.0426% (0.48 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN GLU- 107 11.03 +/- 2.83 1.225% * 0.0460% (0.52 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN GLU- 18 10.34 +/- 3.59 2.048% * 0.0248% (0.28 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN GLU- 18 10.42 +/- 4.51 2.253% * 0.0173% (0.20 1.0 0.02 0.02) = 0.001% HA ILE 29 - HN GLU- 18 10.56 +/- 2.21 1.158% * 0.0148% (0.17 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 18 12.43 +/- 4.80 0.853% * 0.0160% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 10 18.60 +/- 5.28 0.350% * 0.0303% (0.34 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 107 12.54 +/- 2.07 0.532% * 0.0195% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 12.96 +/- 3.73 0.677% * 0.0135% (0.15 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 10 19.97 +/- 6.14 0.226% * 0.0403% (0.46 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 10 20.39 +/- 6.06 0.512% * 0.0166% (0.19 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 18 14.68 +/- 4.72 0.672% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 10 19.43 +/- 5.33 0.394% * 0.0196% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 107 24.89 +/- 5.54 0.155% * 0.0426% (0.48 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 10 22.67 +/- 6.03 0.163% * 0.0382% (0.43 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 10 15.38 +/- 3.64 0.275% * 0.0181% (0.21 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 10 18.98 +/- 4.48 0.137% * 0.0350% (0.40 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 107 21.69 +/- 3.97 0.108% * 0.0426% (0.48 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 107 20.74 +/- 4.83 0.128% * 0.0360% (0.41 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 107 18.42 +/- 2.65 0.115% * 0.0392% (0.45 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 10 20.77 +/- 6.36 0.210% * 0.0212% (0.24 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 10 19.71 +/- 5.08 0.139% * 0.0308% (0.35 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 18 16.77 +/- 4.46 0.245% * 0.0160% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 10 21.06 +/- 5.77 0.167% * 0.0196% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 13.66 +/- 3.39 0.578% * 0.0051% (0.06 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 18 16.27 +/- 5.56 0.377% * 0.0073% (0.08 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 18 17.05 +/- 3.08 0.173% * 0.0136% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 18 19.39 +/- 3.92 0.129% * 0.0160% (0.18 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 10 22.05 +/- 4.39 0.091% * 0.0196% (0.22 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 10 23.46 +/- 4.91 0.107% * 0.0151% (0.17 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 10 24.78 +/- 6.64 0.170% * 0.0090% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 10 20.19 +/- 4.64 0.134% * 0.0062% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.88, 8.47, 124.23 ppm): 30 chemical-shift based assignments, quality = 0.45, support = 2.5, residual support = 5.97: * O HB2 GLU- 10 - HN GLU- 10 2.69 +/- 0.43 42.231% * 69.0085% (0.46 10.0 2.27 4.21) = 91.386% kept HG2 GLU- 18 - HN GLU- 18 4.15 +/- 0.78 15.817% * 13.5332% (0.34 1.0 5.35 30.73) = 6.712% kept HB3 GLN 16 - HN GLU- 18 6.76 +/- 0.75 3.857% * 12.0520% (0.36 1.0 4.43 4.10) = 1.458% kept HB3 ARG+ 84 - HN GLU- 107 11.68 +/- 4.89 2.948% * 3.9012% (0.92 1.0 0.56 0.11) = 0.361% kept HG3 LYS+ 120 - HN GLU- 107 16.43 +/- 6.05 5.193% * 0.1416% (0.94 1.0 0.02 0.02) = 0.023% HB3 GLN 16 - HN GLU- 107 16.58 +/- 5.59 3.564% * 0.1444% (0.96 1.0 0.02 0.02) = 0.016% HB3 MET 118 - HN GLU- 107 15.94 +/- 4.73 6.162% * 0.0671% (0.45 1.0 0.02 0.02) = 0.013% HB2 GLU- 10 - HN GLU- 18 13.87 +/- 5.12 4.444% * 0.0564% (0.37 1.0 0.02 0.02) = 0.008% HG2 GLU- 18 - HN GLU- 107 13.85 +/- 6.04 1.355% * 0.1342% (0.89 1.0 0.02 0.02) = 0.006% HB3 GLN 16 - HN GLU- 10 12.10 +/- 3.61 1.837% * 0.0666% (0.44 1.0 0.02 0.02) = 0.004% HB3 GLN 102 - HN GLU- 107 11.28 +/- 1.93 2.727% * 0.0416% (0.28 1.0 0.02 0.02) = 0.004% HG2 GLU- 18 - HN GLU- 10 15.68 +/- 5.26 0.985% * 0.0619% (0.41 1.0 0.02 0.02) = 0.002% HB3 MET 118 - HN GLU- 18 16.14 +/- 5.58 1.775% * 0.0253% (0.17 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 18 10.97 +/- 3.85 2.575% * 0.0157% (0.10 1.0 0.02 0.28) = 0.001% HB2 GLU- 10 - HN GLU- 107 23.19 +/- 7.13 0.262% * 0.1496% (1.00 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HN GLU- 107 19.46 +/- 4.84 0.246% * 0.1028% (0.68 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN GLU- 18 19.08 +/- 5.64 0.466% * 0.0533% (0.35 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN GLU- 18 16.09 +/- 4.66 0.367% * 0.0520% (0.35 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN GLU- 10 24.98 +/- 5.42 0.295% * 0.0637% (0.42 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLU- 10 20.13 +/- 5.89 0.777% * 0.0213% (0.14 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLU- 107 23.68 +/- 6.81 0.334% * 0.0462% (0.31 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 18 18.58 +/- 4.92 0.468% * 0.0174% (0.12 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 18 20.46 +/- 4.31 0.183% * 0.0387% (0.26 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 10 22.96 +/- 7.18 0.220% * 0.0309% (0.21 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 10 26.15 +/- 5.51 0.093% * 0.0653% (0.43 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 10 18.56 +/- 4.43 0.301% * 0.0192% (0.13 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 10 26.74 +/- 4.47 0.078% * 0.0474% (0.32 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 107 26.04 +/- 3.93 0.086% * 0.0231% (0.15 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 10 25.05 +/- 5.82 0.174% * 0.0106% (0.07 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 18 22.25 +/- 4.62 0.180% * 0.0087% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.81, 8.47, 124.23 ppm): 12 chemical-shift based assignments, quality = 0.992, support = 2.72, residual support = 12.4: * O HA GLU- 107 - HN GLU- 107 2.47 +/- 0.26 76.367% * 96.5246% (1.00 10.0 2.71 12.35) = 99.629% kept HA ASN 89 - HN GLU- 18 8.05 +/- 5.32 11.934% * 2.1502% (0.09 1.0 5.17 15.73) = 0.347% kept HA ASN 89 - HN GLU- 107 9.86 +/- 1.23 1.453% * 1.0479% (0.23 1.0 0.95 0.02) = 0.021% HA GLU- 107 - HN GLU- 18 15.47 +/- 5.78 2.648% * 0.0364% (0.37 1.0 0.02 0.02) = 0.001% HA MET 97 - HN GLU- 10 18.06 +/- 5.57 1.213% * 0.0356% (0.37 1.0 0.02 0.02) = 0.001% HA MET 97 - HN GLU- 18 12.30 +/- 3.28 1.454% * 0.0291% (0.30 1.0 0.02 0.11) = 0.001% HA MET 97 - HN GLU- 107 16.00 +/- 3.61 0.460% * 0.0773% (0.80 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 107 13.45 +/- 3.03 1.212% * 0.0241% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 18 16.33 +/- 6.46 1.990% * 0.0091% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 10 24.24 +/- 7.39 0.403% * 0.0445% (0.46 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 10 24.60 +/- 7.10 0.541% * 0.0111% (0.11 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 10 18.98 +/- 4.48 0.325% * 0.0102% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.22, 8.47, 124.23 ppm): 42 chemical-shift based assignments, quality = 0.702, support = 3.1, residual support = 16.9: * HG3 GLU- 107 - HN GLU- 107 4.16 +/- 0.92 21.623% * 52.2421% (1.00 2.64 12.35) = 56.513% kept HG3 GLU- 18 - HN GLU- 18 4.02 +/- 0.67 19.934% * 30.7439% (0.37 4.13 30.73) = 30.659% kept HG3 GLU- 10 - HN GLU- 10 3.75 +/- 0.89 26.000% * 9.4247% (0.17 2.75 4.21) = 12.259% kept HG3 GLU- 109 - HN GLU- 107 7.31 +/- 1.48 4.799% * 1.4865% (0.96 0.08 0.02) = 0.357% kept HG3 GLU- 18 - HN GLU- 107 13.40 +/- 6.02 2.186% * 0.3951% (0.99 0.02 0.02) = 0.043% HG3 MET 118 - HN GLU- 107 17.03 +/- 4.67 0.698% * 0.3746% (0.94 0.02 0.02) = 0.013% HG3 GLU- 75 - HN GLU- 107 13.26 +/- 3.91 0.985% * 0.2562% (0.64 0.02 0.02) = 0.013% HG3 GLU- 109 - HN GLU- 18 15.92 +/- 5.63 1.555% * 0.1440% (0.36 0.02 0.02) = 0.011% HB2 LYS+ 113 - HN GLU- 18 16.68 +/- 6.78 3.077% * 0.0669% (0.17 0.02 0.02) = 0.010% HG3 GLU- 10 - HN GLU- 18 13.85 +/- 4.84 3.670% * 0.0560% (0.14 0.02 0.02) = 0.010% HB2 LYS+ 113 - HN GLU- 107 13.76 +/- 3.37 1.090% * 0.1775% (0.45 0.02 0.02) = 0.010% HB2 GLU- 50 - HN GLU- 107 21.92 +/- 4.43 0.372% * 0.3951% (0.99 0.02 0.02) = 0.007% HG3 GLU- 18 - HN GLU- 10 15.64 +/- 5.49 0.778% * 0.1822% (0.46 0.02 0.02) = 0.007% HG3 GLU- 54 - HN GLU- 10 19.88 +/- 5.76 1.251% * 0.1108% (0.28 0.02 0.02) = 0.007% HG3 MET 126 - HN GLU- 107 21.51 +/- 7.49 0.379% * 0.3655% (0.92 0.02 0.02) = 0.007% HG3 GLU- 107 - HN GLU- 18 16.58 +/- 5.11 0.864% * 0.1492% (0.37 0.02 0.02) = 0.006% HG3 GLU- 109 - HN GLU- 10 24.58 +/- 7.28 0.684% * 0.1762% (0.44 0.02 0.02) = 0.006% HB3 PRO 52 - HN GLU- 10 22.00 +/- 6.36 0.656% * 0.1584% (0.40 0.02 0.02) = 0.005% HB3 PRO 52 - HN GLU- 107 25.99 +/- 5.86 0.278% * 0.3435% (0.86 0.02 0.02) = 0.005% HG3 GLU- 75 - HN GLU- 10 20.63 +/- 5.26 0.775% * 0.1181% (0.30 0.02 0.02) = 0.005% HB2 GLU- 50 - HN GLU- 18 16.40 +/- 3.84 0.609% * 0.1488% (0.37 0.02 0.02) = 0.005% HG3 GLU- 107 - HN GLU- 10 25.02 +/- 7.44 0.399% * 0.1826% (0.46 0.02 0.02) = 0.004% HG3 GLU- 54 - HN GLU- 107 23.13 +/- 7.43 0.294% * 0.2402% (0.60 0.02 0.02) = 0.004% HG3 MET 118 - HN GLU- 18 17.65 +/- 5.49 0.426% * 0.1411% (0.35 0.02 0.02) = 0.003% HG3 GLU- 54 - HN GLU- 18 18.12 +/- 5.22 0.660% * 0.0905% (0.23 0.02 0.02) = 0.003% HB2 GLU- 50 - HN GLU- 10 19.12 +/- 3.93 0.315% * 0.1822% (0.46 0.02 0.02) = 0.003% HG3 GLU- 10 - HN GLU- 107 23.51 +/- 7.34 0.368% * 0.1486% (0.37 0.02 0.02) = 0.003% HG2 GLU- 56 - HN GLU- 18 17.83 +/- 6.15 1.068% * 0.0509% (0.13 0.02 0.02) = 0.003% HG3 GLU- 75 - HN GLU- 18 14.45 +/- 3.34 0.528% * 0.0965% (0.24 0.02 0.02) = 0.003% HG3 MET 126 - HN GLU- 18 21.45 +/- 7.56 0.349% * 0.1377% (0.35 0.02 0.02) = 0.002% HG3 MET 118 - HN GLU- 10 23.80 +/- 7.50 0.274% * 0.1727% (0.43 0.02 0.02) = 0.002% HG2 MET 126 - HN GLU- 107 21.60 +/- 7.14 0.312% * 0.1101% (0.28 0.02 0.02) = 0.002% HA1 GLY 58 - HN GLU- 18 15.26 +/- 5.03 0.556% * 0.0538% (0.14 0.02 0.44) = 0.001% HA1 GLY 58 - HN GLU- 107 20.51 +/- 4.47 0.209% * 0.1427% (0.36 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 10 20.05 +/- 6.29 0.458% * 0.0623% (0.16 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 107 22.97 +/- 6.78 0.207% * 0.1351% (0.34 0.02 0.02) = 0.001% HA1 GLY 58 - HN GLU- 10 18.68 +/- 5.09 0.400% * 0.0658% (0.17 0.02 0.02) = 0.001% HB2 LYS+ 113 - HN GLU- 10 24.65 +/- 7.35 0.309% * 0.0819% (0.21 0.02 0.02) = 0.001% HB3 PRO 52 - HN GLU- 18 20.48 +/- 4.13 0.171% * 0.1294% (0.33 0.02 0.02) = 0.001% HG3 MET 126 - HN GLU- 10 28.16 +/- 7.75 0.086% * 0.1686% (0.42 0.02 0.02) = 0.001% HG2 MET 126 - HN GLU- 18 21.90 +/- 6.99 0.270% * 0.0415% (0.10 0.02 0.02) = 0.001% HG2 MET 126 - HN GLU- 10 28.57 +/- 7.26 0.078% * 0.0508% (0.13 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.68, 8.47, 124.23 ppm): 21 chemical-shift based assignments, quality = 0.259, support = 3.81, residual support = 9.07: HA GLN 16 - HN GLU- 18 6.34 +/- 0.70 15.335% * 45.9693% (0.35 2.97 4.10) = 48.052% kept HA ASN 89 - HN GLU- 18 8.05 +/- 5.32 20.923% * 31.6527% (0.14 5.17 15.73) = 45.145% kept HA ASN 89 - HN GLU- 107 9.86 +/- 1.23 4.558% * 15.4261% (0.36 0.95 0.02) = 4.793% kept HA TYR 83 - HN GLU- 107 11.28 +/- 4.96 9.092% * 0.7438% (0.83 0.02 0.02) = 0.461% kept HA GLN 16 - HN GLU- 107 16.86 +/- 6.09 7.997% * 0.8221% (0.92 0.02 0.02) = 0.448% kept HA ASN 119 - HN GLU- 107 16.59 +/- 5.78 6.243% * 0.8827% (0.99 0.02 0.02) = 0.376% kept HA GLN 16 - HN GLU- 10 11.41 +/- 3.86 10.006% * 0.3791% (0.42 0.02 0.02) = 0.259% kept HA LYS+ 120 - HN GLU- 107 15.56 +/- 5.65 9.776% * 0.2749% (0.31 0.02 0.02) = 0.183% kept HA TYR 83 - HN GLU- 18 14.36 +/- 4.24 2.732% * 0.2802% (0.31 0.02 0.02) = 0.052% HA THR 61 - HN GLU- 18 16.73 +/- 4.33 2.387% * 0.3174% (0.35 0.02 0.02) = 0.052% HA THR 61 - HN GLU- 107 21.72 +/- 3.45 0.601% * 0.8424% (0.94 0.02 0.02) = 0.035% HA ASN 119 - HN GLU- 18 17.51 +/- 4.33 1.152% * 0.3325% (0.37 0.02 0.02) = 0.026% HA THR 61 - HN GLU- 10 19.79 +/- 4.44 0.808% * 0.3885% (0.43 0.02 0.02) = 0.021% HA LYS+ 120 - HN GLU- 18 17.46 +/- 5.70 2.278% * 0.1035% (0.12 0.02 0.02) = 0.016% HA TYR 83 - HN GLU- 10 22.67 +/- 4.66 0.655% * 0.3430% (0.38 0.02 0.02) = 0.015% HA ASP- 36 - HN GLU- 10 20.08 +/- 7.48 1.584% * 0.1401% (0.16 0.02 0.02) = 0.015% HA ASN 119 - HN GLU- 10 23.73 +/- 6.69 0.492% * 0.4070% (0.45 0.02 0.02) = 0.014% HA ASP- 36 - HN GLU- 107 22.38 +/- 5.91 0.627% * 0.3038% (0.34 0.02 0.02) = 0.013% HA ASP- 36 - HN GLU- 18 14.94 +/- 1.85 1.488% * 0.1144% (0.13 0.02 0.02) = 0.012% HA ASN 89 - HN GLU- 10 18.98 +/- 4.48 0.912% * 0.1497% (0.17 0.02 0.02) = 0.009% HA LYS+ 120 - HN GLU- 10 24.88 +/- 5.32 0.354% * 0.1267% (0.14 0.02 0.02) = 0.003% Distance limit 4.75 A violated in 0 structures by 0.25 A, kept. Peak 247 (2.03, 8.47, 124.23 ppm): 54 chemical-shift based assignments, quality = 0.714, support = 3.14, residual support = 12.0: * O HB3 GLU- 107 - HN GLU- 107 3.63 +/- 0.43 15.679% * 68.7209% (1.00 10.0 2.96 12.35) = 62.940% kept O HB3 GLU- 10 - HN GLU- 10 3.06 +/- 0.47 23.568% * 19.2208% (0.28 10.0 3.19 4.21) = 26.461% kept O HB2 GLU- 18 - HN GLU- 18 3.35 +/- 0.67 19.890% * 8.8308% (0.13 10.0 4.21 30.73) = 10.260% kept HB3 PRO 31 - HN GLU- 18 8.75 +/- 2.11 2.368% * 1.1498% (0.30 1.0 1.11 0.26) = 0.159% kept HB VAL 105 - HN GLU- 107 6.45 +/- 0.78 2.786% * 0.8059% (0.28 1.0 0.84 0.02) = 0.131% kept HB3 GLU- 10 - HN GLU- 18 13.95 +/- 5.12 7.382% * 0.0157% (0.23 1.0 0.02 0.02) = 0.007% HB3 LYS+ 110 - HN GLU- 107 9.05 +/- 1.80 1.474% * 0.0663% (0.96 1.0 0.02 0.02) = 0.006% HG3 PRO 86 - HN GLU- 107 11.17 +/- 3.25 1.527% * 0.0550% (0.80 1.0 0.02 0.02) = 0.005% HB3 GLU- 75 - HN GLU- 107 12.70 +/- 3.75 2.084% * 0.0377% (0.55 1.0 0.02 0.02) = 0.005% HG2 PRO 86 - HN GLU- 107 10.98 +/- 3.83 3.791% * 0.0136% (0.20 1.0 0.02 0.02) = 0.003% HG2 PRO 116 - HN GLU- 107 13.21 +/- 4.41 1.120% * 0.0389% (0.56 1.0 0.02 0.02) = 0.003% HG3 PRO 86 - HN GLU- 18 11.91 +/- 5.08 1.823% * 0.0207% (0.30 1.0 0.02 0.02) = 0.002% HB3 LYS+ 110 - HN GLU- 18 14.33 +/- 5.93 1.509% * 0.0250% (0.36 1.0 0.02 0.02) = 0.002% HB3 PRO 112 - HN GLU- 107 12.95 +/- 2.18 0.457% * 0.0417% (0.60 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HN GLU- 107 13.28 +/- 1.77 0.402% * 0.0472% (0.68 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN GLU- 107 13.97 +/- 5.79 0.726% * 0.0234% (0.34 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 107 15.58 +/- 3.69 0.300% * 0.0550% (0.80 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 18 13.01 +/- 3.46 0.931% * 0.0142% (0.21 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 18 12.31 +/- 5.04 2.038% * 0.0051% (0.07 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 18 16.13 +/- 5.11 0.401% * 0.0259% (0.37 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 18 11.61 +/- 3.93 1.347% * 0.0072% (0.10 1.0 0.02 0.02) = 0.001% HB VAL 62 - HN GLU- 18 17.42 +/- 4.33 0.443% * 0.0207% (0.30 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN GLU- 18 15.56 +/- 3.76 0.398% * 0.0207% (0.30 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 19.08 +/- 6.19 0.460% * 0.0171% (0.25 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 10 15.28 +/- 5.51 0.724% * 0.0108% (0.16 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 10 18.42 +/- 5.26 0.306% * 0.0254% (0.37 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 18 16.86 +/- 4.21 0.298% * 0.0250% (0.36 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 10 11.58 +/- 2.87 0.899% * 0.0079% (0.11 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 18 15.85 +/- 5.42 0.392% * 0.0178% (0.26 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 107 21.50 +/- 4.04 0.097% * 0.0663% (0.96 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 18 15.85 +/- 5.36 0.406% * 0.0157% (0.23 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 18 16.84 +/- 4.40 0.448% * 0.0136% (0.20 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 14.35 +/- 5.22 0.414% * 0.0147% (0.21 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 107 23.17 +/- 7.05 0.115% * 0.0417% (0.60 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 107 22.29 +/- 3.65 0.086% * 0.0550% (0.80 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 10 24.43 +/- 6.86 0.200% * 0.0218% (0.32 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 10 16.39 +/- 3.70 0.170% * 0.0254% (0.37 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 10 24.42 +/- 6.93 0.221% * 0.0192% (0.28 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 107 21.95 +/- 3.08 0.075% * 0.0550% (0.80 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 10 22.13 +/- 5.92 0.231% * 0.0179% (0.26 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 18 11.01 +/- 1.08 0.589% * 0.0065% (0.09 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 107 21.71 +/- 4.41 0.102% * 0.0362% (0.52 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 10 24.61 +/- 7.45 0.111% * 0.0317% (0.46 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 10 20.12 +/- 4.21 0.113% * 0.0306% (0.44 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 19.66 +/- 4.69 0.188% * 0.0174% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 10 20.83 +/- 5.03 0.115% * 0.0254% (0.37 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 10 19.95 +/- 4.29 0.135% * 0.0167% (0.24 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 10 24.13 +/- 6.12 0.068% * 0.0306% (0.44 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 10 22.40 +/- 6.29 0.149% * 0.0130% (0.19 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 10 21.61 +/- 3.89 0.074% * 0.0254% (0.37 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 107 23.70 +/- 4.06 0.066% * 0.0283% (0.41 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 18 19.66 +/- 3.71 0.115% * 0.0106% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 10 20.94 +/- 5.46 0.121% * 0.0088% (0.13 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 10 22.06 +/- 3.82 0.069% * 0.0063% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 248 (8.16, 8.47, 124.23 ppm): 12 chemical-shift based assignments, quality = 0.553, support = 0.02, residual support = 0.02: HN SER 77 - HN GLU- 107 14.22 +/- 4.41 14.517% * 17.8356% (0.80 0.02 0.02) = 29.330% kept HN LYS+ 120 - HN GLU- 107 16.09 +/- 5.58 12.998% * 10.8419% (0.48 0.02 0.02) = 15.963% kept HN SER 41 - HN GLU- 10 18.84 +/- 6.73 12.158% * 10.0679% (0.45 0.02 0.02) = 13.865% kept HN SER 41 - HN GLU- 107 22.47 +/- 3.70 3.932% * 21.8329% (0.98 0.02 0.02) = 9.723% kept HN SER 77 - HN GLU- 18 16.12 +/- 3.31 8.899% * 6.7190% (0.30 0.02 0.02) = 6.774% kept HN SER 41 - HN GLU- 18 16.05 +/- 2.59 6.474% * 8.2249% (0.37 0.02 0.02) = 6.032% kept HN SER 77 - HN GLU- 10 22.48 +/- 4.95 6.251% * 8.2246% (0.37 0.02 0.02) = 5.824% kept HN ASN 119 - HN GLU- 107 16.50 +/- 4.97 9.962% * 3.9009% (0.17 0.02 0.02) = 4.402% kept HN LYS+ 120 - HN GLU- 18 17.62 +/- 5.01 8.548% * 4.0844% (0.18 0.02 0.02) = 3.955% kept HN LYS+ 120 - HN GLU- 10 24.53 +/- 5.75 3.106% * 4.9996% (0.22 0.02 0.02) = 1.759% kept HN ASN 119 - HN GLU- 18 17.26 +/- 5.53 8.235% * 1.4695% (0.07 0.02 0.02) = 1.371% kept HN ASN 119 - HN GLU- 10 23.75 +/- 6.87 4.921% * 1.7988% (0.08 0.02 0.02) = 1.003% kept Reference assignment not found: HN ALA 11 - HN GLU- 10 Distance limit 4.84 A violated in 15 structures by 3.75 A, eliminated. Peak unassigned. Peak 249 (8.21, 8.22, 124.30 ppm): 1 diagonal assignment: HN ALA 11 - HN ALA 11 (0.64) kept Peak 250 (2.05, 8.22, 124.30 ppm): 14 chemical-shift based assignments, quality = 0.637, support = 1.23, residual support = 4.86: * HB3 GLU- 10 - HN ALA 11 3.66 +/- 0.33 81.922% * 90.0648% (0.64 1.23 4.87) = 99.838% kept HB3 GLU- 107 - HN ALA 11 23.89 +/- 7.74 2.712% * 0.8885% (0.39 0.02 0.02) = 0.033% HB2 GLU- 45 - HN ALA 11 20.62 +/- 4.54 1.030% * 1.4519% (0.63 0.02 0.02) = 0.020% HB3 GLU- 75 - HN ALA 11 19.67 +/- 4.63 1.315% * 1.0339% (0.45 0.02 0.02) = 0.018% HG3 PRO 86 - HN ALA 11 21.22 +/- 4.43 0.790% * 1.3857% (0.60 0.02 0.02) = 0.015% HB VAL 62 - HN ALA 11 21.59 +/- 4.94 0.724% * 1.3857% (0.60 0.02 0.02) = 0.014% HG3 ARG+ 53 - HN ALA 11 20.18 +/- 5.97 1.468% * 0.6022% (0.26 0.02 0.02) = 0.012% HB3 PRO 31 - HN ALA 11 16.04 +/- 3.76 1.992% * 0.3653% (0.16 0.02 0.02) = 0.010% HB3 LYS+ 110 - HN ALA 11 23.54 +/- 5.70 0.638% * 1.1195% (0.49 0.02 0.02) = 0.010% HB2 PRO 112 - HN ALA 11 23.88 +/- 6.28 2.395% * 0.2565% (0.11 0.02 0.02) = 0.008% HB3 GLU- 45 - HN ALA 11 20.80 +/- 4.37 0.860% * 0.6567% (0.29 0.02 0.02) = 0.008% HB2 LYS+ 44 - HN ALA 11 19.20 +/- 4.66 1.416% * 0.3653% (0.16 0.02 0.02) = 0.007% HB3 PRO 112 - HN ALA 11 23.90 +/- 6.25 1.970% * 0.1982% (0.09 0.02 0.02) = 0.005% HB3 LYS+ 120 - HN ALA 11 24.63 +/- 6.33 0.768% * 0.2260% (0.10 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 251 (4.21, 8.22, 124.30 ppm): 17 chemical-shift based assignments, quality = 0.615, support = 2.13, residual support = 11.5: O HA ALA 11 - HN ALA 11 2.72 +/- 0.23 72.668% * 94.1374% (0.62 10.0 2.14 11.62) = 98.887% kept HA GLU- 12 - HN ALA 11 4.88 +/- 0.66 15.235% * 5.0096% (0.53 1.0 1.23 4.91) = 1.103% kept HB3 HIS+ 14 - HN ALA 11 9.81 +/- 1.90 2.861% * 0.0973% (0.64 1.0 0.02 0.02) = 0.004% HA HIS+ 8 - HN ALA 11 7.83 +/- 0.44 3.312% * 0.0193% (0.13 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN ALA 11 14.07 +/- 4.07 1.551% * 0.0366% (0.24 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN ALA 11 19.17 +/- 4.73 0.488% * 0.0708% (0.46 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 11 20.52 +/- 4.17 0.433% * 0.0781% (0.51 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ALA 11 18.53 +/- 4.53 0.360% * 0.0918% (0.60 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 11 25.19 +/- 5.37 0.354% * 0.0846% (0.55 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 11 23.39 +/- 6.30 0.301% * 0.0973% (0.64 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 11 18.59 +/- 4.88 0.607% * 0.0283% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 11 23.41 +/- 5.52 0.277% * 0.0592% (0.39 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN ALA 11 24.19 +/- 5.43 0.190% * 0.0745% (0.49 1.0 0.02 0.02) = 0.000% HA SER 49 - HN ALA 11 20.28 +/- 4.25 0.385% * 0.0333% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 11 19.10 +/- 4.37 0.543% * 0.0213% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 11 21.25 +/- 5.46 0.310% * 0.0271% (0.18 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ALA 11 27.66 +/- 7.22 0.124% * 0.0333% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.35, 8.22, 124.30 ppm): 10 chemical-shift based assignments, quality = 0.412, support = 1.88, residual support = 11.6: O QB ALA 11 - HN ALA 11 2.64 +/- 0.35 78.518% * 99.0490% (0.41 10.0 1.88 11.62) = 99.965% kept HB2 LEU 17 - HN ALA 11 12.47 +/- 4.09 14.974% * 0.1357% (0.53 1.0 0.02 0.02) = 0.026% QB ALA 91 - HN ALA 11 16.49 +/- 4.76 1.516% * 0.1242% (0.49 1.0 0.02 0.02) = 0.002% HG3 ARG+ 22 - HN ALA 11 16.75 +/- 5.51 1.124% * 0.1500% (0.59 1.0 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN ALA 11 15.71 +/- 3.42 0.831% * 0.1611% (0.63 1.0 0.02 0.02) = 0.002% HG13 ILE 19 - HN ALA 11 15.65 +/- 3.25 0.573% * 0.1537% (0.60 1.0 0.02 0.02) = 0.001% HG LEU 74 - HN ALA 11 18.21 +/- 3.79 0.475% * 0.0923% (0.36 1.0 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN ALA 11 15.42 +/- 3.07 0.714% * 0.0554% (0.22 1.0 0.02 0.02) = 0.001% QG2 THR 39 - HN ALA 11 16.41 +/- 5.14 1.088% * 0.0285% (0.11 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 11 26.45 +/- 5.23 0.188% * 0.0502% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 253 (1.52, 8.30, 124.11 ppm): 20 chemical-shift based assignments, quality = 0.945, support = 1.71, residual support = 6.15: * HG LEU 9 - HN LEU 9 3.13 +/- 0.70 55.373% * 55.7007% (0.96 1.77 6.47) = 85.902% kept HG LEU 9 - HN HIS+ 8 6.39 +/- 1.18 13.121% * 37.9532% (0.86 1.36 4.30) = 13.870% kept QG2 THR 24 - HN HIS+ 8 15.08 +/- 6.60 9.584% * 0.1397% (0.21 0.02 0.02) = 0.037% HG3 LYS+ 72 - HN LEU 9 19.55 +/- 6.53 2.310% * 0.3561% (0.54 0.02 0.02) = 0.023% HG LEU 43 - HN LEU 9 17.28 +/- 5.73 1.288% * 0.5457% (0.83 0.02 0.02) = 0.020% QG2 THR 24 - HN LEU 9 14.36 +/- 5.92 4.068% * 0.1569% (0.24 0.02 0.02) = 0.018% QG2 VAL 80 - HN HIS+ 8 21.75 +/- 5.10 1.156% * 0.5024% (0.77 0.02 0.02) = 0.016% HB3 LEU 23 - HN HIS+ 8 17.01 +/- 6.15 1.761% * 0.3171% (0.48 0.02 0.02) = 0.016% HG LEU 74 - HN LEU 9 18.33 +/- 3.20 0.652% * 0.7711% (0.16 0.15 1.98) = 0.014% HB2 LYS+ 72 - HN LEU 9 19.75 +/- 6.00 1.705% * 0.2820% (0.43 0.02 0.02) = 0.013% HB3 LEU 23 - HN LEU 9 16.12 +/- 5.47 1.194% * 0.3561% (0.54 0.02 0.02) = 0.012% QG2 VAL 80 - HN LEU 9 21.22 +/- 4.17 0.664% * 0.5642% (0.86 0.02 0.02) = 0.010% HG LEU 74 - HN HIS+ 8 19.44 +/- 3.22 0.529% * 0.6867% (0.14 0.15 0.02) = 0.010% HG3 LYS+ 72 - HN HIS+ 8 20.35 +/- 6.28 0.985% * 0.3171% (0.48 0.02 0.02) = 0.009% HG LEU 43 - HN HIS+ 8 18.59 +/- 4.55 0.622% * 0.4859% (0.74 0.02 0.02) = 0.008% HD3 LYS+ 108 - HN HIS+ 8 25.11 +/- 7.14 1.209% * 0.1911% (0.29 0.02 0.02) = 0.006% HB2 LYS+ 72 - HN HIS+ 8 20.63 +/- 5.88 0.766% * 0.2511% (0.38 0.02 0.02) = 0.005% HG13 ILE 29 - HN HIS+ 8 16.79 +/- 5.00 1.689% * 0.0981% (0.15 0.02 0.02) = 0.005% HG13 ILE 29 - HN LEU 9 15.76 +/- 4.05 0.922% * 0.1102% (0.17 0.02 0.02) = 0.003% HD3 LYS+ 108 - HN LEU 9 24.72 +/- 6.30 0.403% * 0.2146% (0.33 0.02 0.02) = 0.002% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 254 (4.73, 8.30, 124.11 ppm): 14 chemical-shift based assignments, quality = 0.811, support = 3.06, residual support = 11.3: O HA HIS+ 7 - HN HIS+ 8 2.94 +/- 0.47 69.601% * 91.4232% (0.81 10.0 3.07 11.49) = 98.770% kept HA HIS+ 7 - HN LEU 9 5.93 +/- 0.28 9.823% * 7.9655% (0.91 1.0 1.55 0.32) = 1.214% kept HA HIS+ 5 - HN HIS+ 8 6.77 +/- 1.48 10.135% * 0.0470% (0.42 1.0 0.02 0.02) = 0.007% HA HIS+ 5 - HN LEU 9 9.69 +/- 1.98 3.008% * 0.0528% (0.47 1.0 0.02 0.02) = 0.002% HA VAL 40 - HN LEU 9 18.18 +/- 6.60 1.896% * 0.0446% (0.40 1.0 0.02 2.48) = 0.001% HA PRO 31 - HN LEU 9 16.34 +/- 3.82 0.819% * 0.0869% (0.77 1.0 0.02 0.02) = 0.001% HA2 GLY 30 - HN LEU 9 16.02 +/- 3.69 0.923% * 0.0528% (0.47 1.0 0.02 0.02) = 0.001% HA PRO 31 - HN HIS+ 8 17.45 +/- 3.85 0.600% * 0.0774% (0.69 1.0 0.02 0.02) = 0.001% HA VAL 40 - HN HIS+ 8 19.62 +/- 5.31 1.125% * 0.0397% (0.35 1.0 0.02 0.02) = 0.001% HA2 GLY 30 - HN HIS+ 8 16.97 +/- 4.08 0.613% * 0.0470% (0.42 1.0 0.02 0.02) = 0.000% HA MET 118 - HN LEU 9 24.14 +/- 6.82 0.386% * 0.0528% (0.47 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LEU 9 19.42 +/- 4.35 0.435% * 0.0333% (0.30 1.0 0.02 0.02) = 0.000% HA MET 118 - HN HIS+ 8 24.55 +/- 6.67 0.290% * 0.0470% (0.42 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 8 20.24 +/- 4.46 0.346% * 0.0297% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 255 (1.66, 8.30, 124.11 ppm): 16 chemical-shift based assignments, quality = 0.86, support = 3.76, residual support = 11.7: O HB2 HIS+ 8 - HN HIS+ 8 2.30 +/- 0.23 76.271% * 82.4708% (0.86 10.0 3.76 11.97) = 96.682% kept * HB2 HIS+ 8 - HN LEU 9 4.36 +/- 0.19 12.806% * 16.8085% (0.96 1.0 3.63 4.30) = 3.309% kept HB3 MET 97 - HN LEU 9 17.44 +/- 5.44 3.164% * 0.0855% (0.89 1.0 0.02 0.02) = 0.004% HG3 ARG+ 84 - HN HIS+ 8 25.35 +/- 6.52 1.017% * 0.0825% (0.86 1.0 0.02 0.02) = 0.001% HB3 MET 97 - HN HIS+ 8 18.73 +/- 6.01 0.853% * 0.0761% (0.79 1.0 0.02 0.02) = 0.001% HB3 ARG+ 22 - HN LEU 9 16.27 +/- 4.92 0.748% * 0.0803% (0.83 1.0 0.02 0.02) = 0.001% HG3 ARG+ 84 - HN LEU 9 24.83 +/- 5.84 0.503% * 0.0926% (0.96 1.0 0.02 0.02) = 0.001% HB3 ARG+ 22 - HN HIS+ 8 17.54 +/- 5.57 0.409% * 0.0715% (0.74 1.0 0.02 0.02) = 0.000% HB VAL 99 - HN LEU 9 17.38 +/- 4.91 1.085% * 0.0206% (0.21 1.0 0.02 0.02) = 0.000% HG LEU 23 - HN HIS+ 8 16.18 +/- 5.68 0.937% * 0.0127% (0.13 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN LEU 9 21.21 +/- 5.57 0.565% * 0.0206% (0.21 1.0 0.02 0.02) = 0.000% HB VAL 99 - HN HIS+ 8 18.51 +/- 5.45 0.591% * 0.0184% (0.19 1.0 0.02 0.02) = 0.000% HG LEU 23 - HN LEU 9 15.34 +/- 4.94 0.663% * 0.0143% (0.15 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HN LEU 9 28.10 +/- 6.72 0.078% * 0.0672% (0.70 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN HIS+ 8 21.75 +/- 5.63 0.238% * 0.0184% (0.19 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HN HIS+ 8 28.87 +/- 6.56 0.071% * 0.0599% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 256 (4.24, 8.30, 124.11 ppm): 40 chemical-shift based assignments, quality = 0.922, support = 2.39, residual support = 6.85: O HA HIS+ 8 - HN LEU 9 2.23 +/- 0.06 47.293% * 47.4591% (0.96 10.0 1.74 4.30) = 66.065% kept * O HA HIS+ 8 - HN HIS+ 8 2.82 +/- 0.05 23.421% * 48.4472% (0.85 10.0 3.68 11.97) = 33.399% kept HA HIS+ 4 - HN HIS+ 8 6.39 +/- 2.11 5.746% * 3.0351% (0.59 1.0 1.82 2.87) = 0.513% kept HA PRO 59 - HN LEU 9 19.45 +/- 5.29 6.952% * 0.0473% (0.83 1.0 0.02 0.29) = 0.010% HA HIS+ 4 - HN LEU 9 8.42 +/- 3.44 5.220% * 0.0375% (0.66 1.0 0.02 0.20) = 0.006% HA GLU- 18 - HN LEU 9 14.82 +/- 5.08 0.832% * 0.0489% (0.86 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN LEU 9 7.49 +/- 0.93 1.488% * 0.0152% (0.27 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN HIS+ 8 16.08 +/- 5.23 0.362% * 0.0435% (0.77 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN HIS+ 8 20.31 +/- 5.58 0.363% * 0.0421% (0.74 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN LEU 9 9.94 +/- 0.93 0.582% * 0.0244% (0.43 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LEU 9 20.40 +/- 6.04 0.262% * 0.0526% (0.93 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN HIS+ 8 11.20 +/- 2.40 0.592% * 0.0218% (0.38 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN HIS+ 8 9.28 +/- 1.52 0.939% * 0.0135% (0.24 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN HIS+ 8 14.18 +/- 4.86 1.125% * 0.0096% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LEU 9 18.76 +/- 5.42 0.406% * 0.0236% (0.42 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LEU 9 18.18 +/- 5.80 0.278% * 0.0309% (0.54 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LEU 9 19.76 +/- 6.18 0.337% * 0.0244% (0.43 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 8 19.25 +/- 5.03 0.285% * 0.0275% (0.48 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN LEU 9 13.20 +/- 3.41 0.725% * 0.0108% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN HIS+ 8 20.90 +/- 6.68 0.153% * 0.0469% (0.83 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LEU 9 19.35 +/- 4.40 0.118% * 0.0503% (0.89 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 8 19.84 +/- 5.56 0.280% * 0.0210% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LEU 9 19.42 +/- 4.35 0.115% * 0.0501% (0.88 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN LEU 9 23.97 +/- 6.85 0.157% * 0.0309% (0.54 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 8 20.24 +/- 4.46 0.109% * 0.0446% (0.79 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN LEU 9 25.45 +/- 6.86 0.101% * 0.0455% (0.80 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN HIS+ 8 25.85 +/- 7.67 0.113% * 0.0406% (0.72 1.0 0.02 0.02) = 0.000% HA SER 49 - HN HIS+ 8 20.22 +/- 4.50 0.092% * 0.0448% (0.79 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN HIS+ 8 24.47 +/- 6.90 0.132% * 0.0275% (0.48 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LEU 9 19.69 +/- 4.53 0.130% * 0.0265% (0.47 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN HIS+ 8 20.62 +/- 6.54 0.141% * 0.0218% (0.38 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN HIS+ 8 20.47 +/- 4.89 0.109% * 0.0236% (0.42 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 9 18.17 +/- 5.20 0.307% * 0.0080% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LEU 9 20.17 +/- 4.89 0.157% * 0.0136% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN LEU 9 25.21 +/- 5.97 0.065% * 0.0287% (0.51 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN HIS+ 8 25.52 +/- 7.03 0.066% * 0.0255% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN HIS+ 8 21.22 +/- 4.98 0.122% * 0.0121% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 8 19.35 +/- 4.12 0.135% * 0.0071% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN LEU 9 24.42 +/- 6.26 0.101% * 0.0084% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN HIS+ 8 24.75 +/- 7.11 0.091% * 0.0075% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 257 (1.76, 8.30, 124.11 ppm): 16 chemical-shift based assignments, quality = 0.87, support = 2.06, residual support = 9.86: * HB2 HIS+ 7 - HN HIS+ 8 3.75 +/- 0.89 58.577% * 63.9995% (0.86 2.25 11.49) = 85.425% kept HB2 HIS+ 7 - HN LEU 9 6.04 +/- 0.75 20.119% * 31.4446% (0.96 0.98 0.32) = 14.415% kept HB3 GLU- 18 - HN LEU 9 15.50 +/- 5.28 2.877% * 0.3617% (0.54 0.02 0.02) = 0.024% HB3 GLU- 18 - HN HIS+ 8 16.67 +/- 5.66 3.022% * 0.3221% (0.48 0.02 0.02) = 0.022% HB2 ARG+ 84 - HN HIS+ 8 25.23 +/- 6.63 1.522% * 0.5639% (0.85 0.02 0.02) = 0.020% HB3 ARG+ 53 - HN LEU 9 19.02 +/- 6.90 2.234% * 0.3617% (0.54 0.02 0.02) = 0.018% HB VAL 94 - HN HIS+ 8 20.35 +/- 5.63 1.252% * 0.5676% (0.85 0.02 0.02) = 0.016% HB3 ARG+ 53 - HN HIS+ 8 19.54 +/- 7.52 2.170% * 0.3221% (0.48 0.02 0.02) = 0.016% HB VAL 94 - HN LEU 9 19.36 +/- 5.08 1.043% * 0.6374% (0.96 0.02 0.02) = 0.015% HB2 ARG+ 84 - HN LEU 9 24.73 +/- 5.91 0.544% * 0.6332% (0.95 0.02 0.02) = 0.008% HB3 GLU- 50 - HN LEU 9 18.82 +/- 4.84 1.396% * 0.1776% (0.27 0.02 0.02) = 0.006% HB3 GLU- 50 - HN HIS+ 8 19.66 +/- 5.47 1.279% * 0.1582% (0.24 0.02 0.02) = 0.005% HG2 PRO 31 - HN LEU 9 16.67 +/- 3.17 1.401% * 0.1119% (0.17 0.02 0.02) = 0.004% HG2 PRO 31 - HN HIS+ 8 17.77 +/- 3.23 1.088% * 0.0996% (0.15 0.02 0.02) = 0.002% HB3 PRO 116 - HN LEU 9 22.47 +/- 5.91 0.744% * 0.1264% (0.19 0.02 0.02) = 0.002% HB3 PRO 116 - HN HIS+ 8 22.85 +/- 5.95 0.732% * 0.1126% (0.17 0.02 0.02) = 0.002% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 258 (3.05, 8.30, 124.11 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 2.37, residual support = 11.3: O HB3 HIS+ 8 - HN HIS+ 8 3.10 +/- 0.42 56.622% * 88.1367% (0.86 10.0 2.37 11.97) = 91.601% kept * HB3 HIS+ 8 - HN LEU 9 3.76 +/- 0.49 38.796% * 11.7909% (0.96 1.0 2.38 4.30) = 8.396% kept HA1 GLY 58 - HN LEU 9 18.36 +/- 5.02 3.382% * 0.0383% (0.37 1.0 0.02 1.11) = 0.002% HA1 GLY 58 - HN HIS+ 8 19.23 +/- 5.60 1.200% * 0.0341% (0.33 1.0 0.02 0.02) = 0.001% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.84, 8.30, 124.11 ppm): 28 chemical-shift based assignments, quality = 0.855, support = 0.406, residual support = 0.0444: QG2 VAL 13 - HN LEU 9 9.60 +/- 2.66 9.241% * 43.9373% (0.94 0.55 0.02) = 63.438% kept QG2 VAL 13 - HN HIS+ 8 10.70 +/- 2.90 4.863% * 17.2293% (0.84 0.24 0.02) = 13.092% kept QG1 VAL 13 - HN HIS+ 8 9.80 +/- 2.76 7.154% * 10.1077% (0.69 0.17 0.02) = 11.299% kept QG1 VAL 13 - HN LEU 9 8.61 +/- 2.22 9.544% * 1.3035% (0.77 0.02 0.02) = 1.944% kept HG LEU 74 - HN LEU 9 18.33 +/- 3.20 1.701% * 4.6945% (0.38 0.15 1.98) = 1.248% kept QD1 ILE 29 - HN HIS+ 8 14.04 +/- 4.32 5.962% * 1.3001% (0.77 0.02 0.02) = 1.211% kept QD1 ILE 29 - HN LEU 9 13.17 +/- 3.46 4.633% * 1.4599% (0.86 0.02 0.02) = 1.057% kept HG LEU 74 - HN HIS+ 8 19.44 +/- 3.22 1.336% * 4.1806% (0.34 0.15 0.02) = 0.873% kept QD2 LEU 17 - HN LEU 9 11.69 +/- 4.39 7.366% * 0.5024% (0.30 0.02 0.02) = 0.578% kept HB ILE 101 - HN LEU 9 18.22 +/- 4.03 3.284% * 1.1182% (0.66 0.02 0.02) = 0.574% kept QD2 LEU 17 - HN HIS+ 8 12.64 +/- 4.89 8.081% * 0.4474% (0.26 0.02 0.02) = 0.565% kept HG2 LYS+ 117 - HN LEU 9 25.22 +/- 7.45 2.174% * 1.5399% (0.91 0.02 0.02) = 0.523% kept QG1 VAL 94 - HN LEU 9 15.75 +/- 4.24 2.891% * 0.8565% (0.51 0.02 0.02) = 0.387% kept QG1 VAL 94 - HN HIS+ 8 16.55 +/- 4.67 2.919% * 0.7627% (0.45 0.02 0.02) = 0.348% kept QG2 ILE 100 - HN LEU 9 14.14 +/- 3.80 4.859% * 0.4526% (0.27 0.02 0.02) = 0.344% kept HG3 LYS+ 117 - HN LEU 9 25.00 +/- 7.03 1.411% * 1.3597% (0.80 0.02 0.02) = 0.300% kept HB ILE 101 - HN HIS+ 8 19.34 +/- 3.74 1.679% * 0.9958% (0.59 0.02 0.02) = 0.261% kept QG2 ILE 100 - HN HIS+ 8 15.18 +/- 3.98 4.108% * 0.4031% (0.24 0.02 0.02) = 0.259% kept HG2 LYS+ 117 - HN HIS+ 8 25.61 +/- 6.94 1.146% * 1.3713% (0.81 0.02 0.02) = 0.246% kept HG2 LYS+ 113 - HN HIS+ 8 25.28 +/- 7.95 1.669% * 0.8792% (0.52 0.02 0.02) = 0.229% kept HG2 LYS+ 113 - HN LEU 9 24.90 +/- 7.88 1.346% * 0.9873% (0.58 0.02 0.02) = 0.208% kept HG3 LYS+ 117 - HN HIS+ 8 25.43 +/- 6.59 0.933% * 1.2108% (0.72 0.02 0.02) = 0.177% kept HG3 LYS+ 113 - HN LEU 9 24.63 +/- 7.90 1.526% * 0.6692% (0.40 0.02 0.02) = 0.160% kept HG3 LYS+ 113 - HN HIS+ 8 24.99 +/- 8.03 1.709% * 0.5960% (0.35 0.02 0.02) = 0.159% kept QD2 LEU 90 - HN HIS+ 8 18.03 +/- 5.49 2.878% * 0.3227% (0.19 0.02 0.02) = 0.145% kept QD1 LEU 90 - HN HIS+ 8 17.71 +/- 5.14 1.971% * 0.4474% (0.26 0.02 0.02) = 0.138% kept QD1 LEU 90 - HN LEU 9 17.33 +/- 4.69 1.654% * 0.5024% (0.30 0.02 0.02) = 0.130% kept QD2 LEU 90 - HN LEU 9 17.62 +/- 5.11 1.960% * 0.3624% (0.21 0.02 0.02) = 0.111% kept Distance limit 5.50 A violated in 6 structures by 0.99 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 260 (1.53, 8.29, 124.01 ppm): 24 chemical-shift based assignments, quality = 0.464, support = 1.75, residual support = 6.34: * O HB3 LEU 9 - HN LEU 9 3.48 +/- 0.39 29.430% * 59.3659% (0.27 10.0 1.77 6.47) = 66.143% kept HG LEU 9 - HN LEU 9 3.13 +/- 0.70 38.682% * 19.1489% (0.88 1.0 1.77 6.47) = 28.042% kept HG LEU 9 - HN HIS+ 8 6.39 +/- 1.18 8.723% * 13.4511% (0.80 1.0 1.36 4.30) = 4.442% kept HB3 LEU 9 - HN HIS+ 8 6.28 +/- 0.86 6.222% * 5.5282% (0.25 1.0 1.80 4.30) = 1.302% kept QG2 THR 24 - HN HIS+ 8 15.08 +/- 6.60 4.087% * 0.1078% (0.44 1.0 0.02 0.02) = 0.017% QG2 THR 24 - HN LEU 9 14.36 +/- 5.92 2.278% * 0.1174% (0.48 1.0 0.02 0.02) = 0.010% HB3 LEU 23 - HN HIS+ 8 17.01 +/- 6.15 0.826% * 0.1849% (0.75 1.0 0.02 0.02) = 0.006% HB3 LEU 23 - HN LEU 9 16.12 +/- 5.47 0.685% * 0.2014% (0.82 1.0 0.02 0.02) = 0.005% HG LEU 43 - HN LEU 9 17.28 +/- 5.73 0.689% * 0.1463% (0.59 1.0 0.02 0.02) = 0.004% QG2 VAL 80 - HN HIS+ 8 21.75 +/- 5.10 0.395% * 0.2214% (0.90 1.0 0.02 0.02) = 0.003% HG LEU 74 - HN LEU 9 18.33 +/- 3.20 0.301% * 0.2775% (0.15 1.0 0.15 1.98) = 0.003% HG3 LYS+ 72 - HN LEU 9 19.55 +/- 6.53 1.088% * 0.0744% (0.30 1.0 0.02 0.02) = 0.003% HB3 LEU 90 - HN HIS+ 8 21.20 +/- 6.89 1.193% * 0.0616% (0.25 1.0 0.02 0.02) = 0.003% HG LEU 74 - HN HIS+ 8 19.44 +/- 3.22 0.261% * 0.2547% (0.14 1.0 0.15 0.02) = 0.003% HG13 ILE 29 - HN HIS+ 8 16.79 +/- 5.00 0.771% * 0.0831% (0.34 1.0 0.02 0.02) = 0.002% QG2 VAL 80 - HN LEU 9 21.22 +/- 4.17 0.247% * 0.2411% (0.98 1.0 0.02 0.02) = 0.002% HG LEU 43 - HN HIS+ 8 18.59 +/- 4.55 0.402% * 0.1343% (0.54 1.0 0.02 0.02) = 0.002% HG13 ILE 29 - HN LEU 9 15.76 +/- 4.05 0.559% * 0.0905% (0.37 1.0 0.02 0.02) = 0.002% HB2 LYS+ 72 - HN LEU 9 19.75 +/- 6.00 0.796% * 0.0537% (0.22 1.0 0.02 0.02) = 0.002% HG3 LYS+ 72 - HN HIS+ 8 20.35 +/- 6.28 0.483% * 0.0683% (0.28 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN HIS+ 8 25.11 +/- 7.14 0.819% * 0.0342% (0.14 1.0 0.02 0.02) = 0.001% HB3 LEU 90 - HN LEU 9 20.64 +/- 6.07 0.387% * 0.0670% (0.27 1.0 0.02 0.02) = 0.001% HB2 LYS+ 72 - HN HIS+ 8 20.63 +/- 5.88 0.414% * 0.0493% (0.20 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN LEU 9 24.72 +/- 6.30 0.261% * 0.0372% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 261 (8.29, 8.29, 124.01 ppm): 2 diagonal assignments: * HN LEU 9 - HN LEU 9 (0.97) kept HN HIS+ 8 - HN HIS+ 8 (0.78) kept Peak 262 (4.58, 8.29, 124.01 ppm): 10 chemical-shift based assignments, quality = 0.974, support = 1.77, residual support = 6.43: * O HA LEU 9 - HN LEU 9 2.50 +/- 0.26 71.015% * 90.2532% (0.98 10.0 1.77 6.47) = 98.839% kept HA LEU 9 - HN HIS+ 8 5.89 +/- 0.35 6.568% * 7.9506% (0.90 1.0 1.70 4.30) = 0.805% kept HA HIS+ 6 - HN HIS+ 8 4.90 +/- 1.22 16.875% * 1.3473% (0.34 1.0 0.77 0.02) = 0.351% kept HA ASP- 25 - HN LEU 9 18.23 +/- 7.09 1.286% * 0.0984% (0.94 1.0 0.02 0.02) = 0.002% HA HIS+ 6 - HN LEU 9 8.39 +/- 0.59 2.167% * 0.0383% (0.37 1.0 0.02 0.02) = 0.001% HA ASP- 25 - HN HIS+ 8 19.42 +/- 7.57 0.624% * 0.0903% (0.87 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HN LEU 9 19.64 +/- 6.47 0.613% * 0.0659% (0.63 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HN HIS+ 8 20.58 +/- 6.48 0.339% * 0.0605% (0.58 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LEU 9 19.42 +/- 4.35 0.270% * 0.0497% (0.48 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 8 20.24 +/- 4.46 0.244% * 0.0457% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 263 (4.74, 8.29, 124.01 ppm): 14 chemical-shift based assignments, quality = 0.89, support = 3.06, residual support = 11.4: * O HA HIS+ 7 - HN HIS+ 8 2.94 +/- 0.47 69.601% * 91.6212% (0.89 10.0 3.07 11.49) = 98.801% kept HA HIS+ 7 - HN LEU 9 5.93 +/- 0.28 9.823% * 7.7433% (0.97 1.0 1.55 0.32) = 1.178% kept HA HIS+ 5 - HN HIS+ 8 6.77 +/- 1.48 10.135% * 0.0706% (0.69 1.0 0.02 0.02) = 0.011% HA HIS+ 5 - HN LEU 9 9.69 +/- 1.98 3.008% * 0.0770% (0.75 1.0 0.02 0.02) = 0.004% HA VAL 40 - HN LEU 9 18.18 +/- 6.60 1.896% * 0.0692% (0.67 1.0 0.02 2.48) = 0.002% HA VAL 40 - HN HIS+ 8 19.62 +/- 5.31 1.125% * 0.0635% (0.62 1.0 0.02 0.02) = 0.001% HA PRO 31 - HN LEU 9 16.34 +/- 3.82 0.819% * 0.0530% (0.51 1.0 0.02 0.02) = 0.001% HA MET 118 - HN LEU 9 24.14 +/- 6.82 0.386% * 0.0770% (0.75 1.0 0.02 0.02) = 0.000% HA PRO 31 - HN HIS+ 8 17.45 +/- 3.85 0.600% * 0.0486% (0.47 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN LEU 9 16.02 +/- 3.69 0.923% * 0.0251% (0.24 1.0 0.02 0.02) = 0.000% HA MET 118 - HN HIS+ 8 24.55 +/- 6.67 0.290% * 0.0706% (0.69 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN HIS+ 8 16.97 +/- 4.08 0.613% * 0.0230% (0.22 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LEU 9 19.42 +/- 4.35 0.435% * 0.0302% (0.29 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 8 20.24 +/- 4.46 0.346% * 0.0277% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 264 (1.79, 8.29, 124.01 ppm): 30 chemical-shift based assignments, quality = 0.903, support = 2.07, residual support = 10.0: * HB3 HIS+ 7 - HN HIS+ 8 4.16 +/- 0.48 45.252% * 59.0886% (0.90 2.23 11.49) = 86.673% kept HB3 HIS+ 7 - HN LEU 9 6.67 +/- 0.58 13.136% * 30.2671% (0.98 1.05 0.32) = 12.888% kept HB3 ARG+ 53 - HN LEU 9 19.02 +/- 6.90 4.115% * 0.2372% (0.40 0.02 0.02) = 0.032% HB3 LYS+ 113 - HN HIS+ 8 24.88 +/- 7.96 1.672% * 0.5285% (0.89 0.02 0.02) = 0.029% HB3 LYS+ 44 - HN LEU 9 18.27 +/- 5.54 1.658% * 0.5326% (0.90 0.02 0.02) = 0.029% HB2 LYS+ 117 - HN LEU 9 23.94 +/- 6.93 1.502% * 0.5757% (0.97 0.02 0.02) = 0.028% HB3 LYS+ 113 - HN LEU 9 24.47 +/- 7.95 1.326% * 0.5757% (0.97 0.02 0.02) = 0.025% HB3 LYS+ 117 - HN LEU 9 24.18 +/- 6.98 1.260% * 0.5655% (0.96 0.02 0.02) = 0.023% HB3 GLU- 18 - HN LEU 9 15.50 +/- 5.28 2.923% * 0.2372% (0.40 0.02 0.02) = 0.022% HG2 PRO 31 - HN LEU 9 16.67 +/- 3.17 1.191% * 0.5004% (0.85 0.02 0.02) = 0.019% HB3 PRO 116 - HN LEU 9 22.47 +/- 5.91 1.143% * 0.4819% (0.82 0.02 0.02) = 0.018% HB3 GLU- 18 - HN HIS+ 8 16.67 +/- 5.66 2.453% * 0.2177% (0.37 0.02 0.02) = 0.017% HD3 LYS+ 72 - HN LEU 9 19.89 +/- 6.19 2.361% * 0.2165% (0.37 0.02 0.02) = 0.017% HB2 LYS+ 117 - HN HIS+ 8 24.40 +/- 6.51 0.944% * 0.5285% (0.89 0.02 0.02) = 0.016% HB3 LYS+ 63 - HN HIS+ 8 23.39 +/- 5.47 0.960% * 0.5112% (0.87 0.02 0.02) = 0.016% HB3 PRO 116 - HN HIS+ 8 22.85 +/- 5.95 1.109% * 0.4424% (0.75 0.02 0.02) = 0.016% HB3 LYS+ 44 - HN HIS+ 8 19.38 +/- 4.73 0.989% * 0.4889% (0.83 0.02 0.02) = 0.016% HG2 PRO 31 - HN HIS+ 8 17.77 +/- 3.23 0.942% * 0.4594% (0.78 0.02 0.02) = 0.014% HB3 ARG+ 53 - HN HIS+ 8 19.54 +/- 7.52 1.985% * 0.2177% (0.37 0.02 0.02) = 0.014% HB3 LYS+ 108 - HN HIS+ 8 26.35 +/- 7.74 0.784% * 0.5250% (0.89 0.02 0.02) = 0.013% HB3 LYS+ 63 - HN LEU 9 22.70 +/- 5.60 0.720% * 0.5568% (0.94 0.02 0.02) = 0.013% HB3 LYS+ 117 - HN HIS+ 8 24.64 +/- 6.50 0.744% * 0.5192% (0.88 0.02 0.02) = 0.013% HD3 LYS+ 72 - HN HIS+ 8 20.60 +/- 6.21 1.421% * 0.1988% (0.34 0.02 0.02) = 0.009% HB VAL 73 - HN HIS+ 8 20.49 +/- 6.95 3.164% * 0.0817% (0.14 0.02 0.02) = 0.008% HB VAL 73 - HN LEU 9 19.62 +/- 6.48 2.554% * 0.0890% (0.15 0.02 0.02) = 0.007% HB3 LYS+ 108 - HN LEU 9 26.02 +/- 6.64 0.393% * 0.5718% (0.97 0.02 0.02) = 0.007% HD3 LYS+ 117 - HN LEU 9 25.07 +/- 6.99 1.395% * 0.1284% (0.22 0.02 0.02) = 0.006% HB2 GLU- 109 - HN HIS+ 8 24.91 +/- 7.67 0.573% * 0.2578% (0.44 0.02 0.02) = 0.005% HB2 GLU- 109 - HN LEU 9 24.55 +/- 6.67 0.439% * 0.2808% (0.48 0.02 0.02) = 0.004% HD3 LYS+ 117 - HN HIS+ 8 25.39 +/- 6.63 0.891% * 0.1179% (0.20 0.02 0.02) = 0.003% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 265 (4.23, 8.29, 124.01 ppm): 40 chemical-shift based assignments, quality = 0.939, support = 2.4, residual support = 6.9: * O HA HIS+ 8 - HN LEU 9 2.23 +/- 0.06 47.293% * 46.9368% (0.97 10.0 1.74 4.30) = 65.438% kept O HA HIS+ 8 - HN HIS+ 8 2.82 +/- 0.05 23.421% * 49.3954% (0.89 10.0 3.68 11.97) = 34.105% kept HA HIS+ 4 - HN HIS+ 8 6.39 +/- 2.11 5.746% * 2.5676% (0.51 1.0 1.82 2.87) = 0.435% kept HA PRO 59 - HN LEU 9 19.45 +/- 5.29 6.952% * 0.0415% (0.75 1.0 0.02 0.29) = 0.009% HA HIS+ 4 - HN LEU 9 8.42 +/- 3.44 5.220% * 0.0307% (0.55 1.0 0.02 0.20) = 0.005% HA GLU- 18 - HN LEU 9 14.82 +/- 5.08 0.832% * 0.0524% (0.94 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN LEU 9 7.49 +/- 0.93 1.488% * 0.0204% (0.37 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN LEU 9 9.94 +/- 0.93 0.582% * 0.0307% (0.55 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN HIS+ 8 9.28 +/- 1.52 0.939% * 0.0187% (0.34 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN HIS+ 8 16.08 +/- 5.23 0.362% * 0.0481% (0.87 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN HIS+ 8 11.20 +/- 2.40 0.592% * 0.0282% (0.51 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN HIS+ 8 14.18 +/- 4.86 1.125% * 0.0139% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LEU 9 20.40 +/- 6.04 0.262% * 0.0542% (0.97 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN HIS+ 8 20.31 +/- 5.58 0.363% * 0.0381% (0.69 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN LEU 9 13.20 +/- 3.41 0.725% * 0.0151% (0.27 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LEU 9 18.18 +/- 5.80 0.278% * 0.0373% (0.67 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 8 19.25 +/- 5.03 0.285% * 0.0342% (0.62 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LEU 9 18.76 +/- 5.42 0.406% * 0.0226% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN HIS+ 8 20.90 +/- 6.68 0.153% * 0.0497% (0.89 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LEU 9 19.35 +/- 4.40 0.118% * 0.0532% (0.96 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LEU 9 19.76 +/- 6.18 0.337% * 0.0185% (0.33 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 8 19.84 +/- 5.56 0.280% * 0.0208% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LEU 9 19.42 +/- 4.35 0.115% * 0.0500% (0.90 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 8 20.24 +/- 4.46 0.109% * 0.0459% (0.83 1.0 0.02 0.02) = 0.000% HA SER 49 - HN HIS+ 8 20.22 +/- 4.50 0.092% * 0.0488% (0.88 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LEU 9 19.69 +/- 4.53 0.130% * 0.0329% (0.59 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN HIS+ 8 25.85 +/- 7.67 0.113% * 0.0362% (0.65 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN LEU 9 25.45 +/- 6.86 0.101% * 0.0394% (0.71 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN LEU 9 23.97 +/- 6.85 0.157% * 0.0243% (0.44 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN HIS+ 8 20.47 +/- 4.89 0.109% * 0.0302% (0.54 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN HIS+ 8 24.47 +/- 6.90 0.132% * 0.0223% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 9 18.17 +/- 5.20 0.307% * 0.0083% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN HIS+ 8 20.62 +/- 6.54 0.141% * 0.0170% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN LEU 9 25.21 +/- 5.97 0.065% * 0.0351% (0.63 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN HIS+ 8 25.52 +/- 7.03 0.066% * 0.0322% (0.58 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LEU 9 20.17 +/- 4.89 0.157% * 0.0095% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN LEU 9 24.42 +/- 6.26 0.101% * 0.0121% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN HIS+ 8 21.22 +/- 4.98 0.122% * 0.0087% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 8 19.35 +/- 4.12 0.135% * 0.0076% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN HIS+ 8 24.75 +/- 7.11 0.091% * 0.0111% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. 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): 11 chemical-shift based assignments, quality = 0.813, support = 0.903, residual support = 20.2: * HG13 ILE 19 - HN ILE 19 3.95 +/- 0.75 30.948% * 20.8392% (1.00 0.86 28.72) = 47.766% kept HG3 LYS+ 20 - HN ILE 19 6.07 +/- 1.11 12.895% * 16.1693% (0.89 0.74 19.30) = 15.442% kept HB3 LYS+ 20 - HN ILE 19 5.97 +/- 1.16 12.652% * 12.1141% (0.52 0.95 19.30) = 11.351% kept HB2 LEU 17 - HN ILE 19 5.20 +/- 1.13 18.008% * 7.8727% (0.64 0.50 0.86) = 10.500% kept HB2 LYS+ 20 - HN ILE 19 5.87 +/- 0.90 9.929% * 8.5219% (0.25 1.41 19.30) = 6.267% kept HG LEU 74 - HN ILE 19 9.49 +/- 2.47 2.864% * 27.7903% (0.55 2.07 0.10) = 5.894% kept QB ALA 91 - HN ILE 19 8.72 +/- 3.04 6.417% * 5.6051% (0.92 0.25 0.02) = 2.664% kept HG3 ARG+ 22 - HN ILE 19 11.84 +/- 1.48 1.382% * 0.4841% (0.99 0.02 0.02) = 0.050% QB ALA 11 - HN ILE 19 12.42 +/- 3.01 1.976% * 0.2175% (0.45 0.02 0.02) = 0.032% QG2 THR 39 - HN ILE 19 10.84 +/- 2.41 2.458% * 0.1497% (0.31 0.02 0.02) = 0.027% HG2 LYS+ 78 - HN ILE 19 19.24 +/- 3.91 0.472% * 0.2361% (0.48 0.02 0.02) = 0.008% Distance limit 5.01 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 = 3.7, residual support = 27.7: * T HN GLU- 54 - HN ARG+ 53 3.08 +/- 0.46 97.392% * 98.8322% (0.98 10.00 3.70 27.73) = 99.994% kept T HN GLU- 54 - HN CYS 123 26.34 +/- 5.99 0.373% * 0.9799% (0.98 10.00 0.02 0.02) = 0.004% HN LYS+ 66 - HN CYS 123 22.26 +/- 7.23 1.171% * 0.0935% (0.93 1.00 0.02 0.02) = 0.001% HN LYS+ 66 - HN ARG+ 53 15.92 +/- 2.37 1.063% * 0.0943% (0.94 1.00 0.02 0.02) = 0.001% Distance limit 4.56 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): 28 chemical-shift based assignments, quality = 0.984, support = 3.26, residual support = 14.1: * O HB3 ARG+ 53 - HN ARG+ 53 2.75 +/- 0.49 71.964% * 98.6236% (0.98 10.0 3.26 14.13) = 99.983% kept HB3 LYS+ 63 - HN ARG+ 53 15.34 +/- 3.70 3.286% * 0.0484% (0.48 1.0 0.02 0.02) = 0.002% HB2 ARG+ 84 - HN CYS 123 15.77 +/- 5.89 1.520% * 0.0716% (0.72 1.0 0.02 0.02) = 0.002% HB3 LYS+ 117 - HN CYS 123 14.26 +/- 3.51 3.628% * 0.0246% (0.25 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN CYS 123 26.19 +/- 6.26 0.773% * 0.0978% (0.98 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN CYS 123 15.38 +/- 3.46 1.056% * 0.0678% (0.68 1.0 0.02 0.02) = 0.001% HB2 HIS+ 7 - HN ARG+ 53 19.93 +/- 7.31 1.025% * 0.0644% (0.64 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HN ARG+ 53 23.47 +/- 7.55 1.889% * 0.0307% (0.31 1.0 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN CYS 123 14.63 +/- 3.29 1.829% * 0.0305% (0.30 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN ARG+ 53 18.98 +/- 3.49 0.506% * 0.0986% (0.98 1.0 0.02 0.02) = 0.001% HB VAL 94 - HN CYS 123 16.07 +/- 4.67 0.798% * 0.0598% (0.60 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN ARG+ 53 15.96 +/- 2.11 0.647% * 0.0644% (0.64 1.0 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN CYS 123 22.44 +/- 7.15 2.260% * 0.0173% (0.17 1.0 0.02 0.02) = 0.001% HB3 HIS+ 7 - HN ARG+ 53 20.43 +/- 7.71 1.015% * 0.0339% (0.34 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN CYS 123 19.77 +/- 4.39 0.338% * 0.0978% (0.98 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN CYS 123 19.25 +/- 4.85 0.516% * 0.0638% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN ARG+ 53 22.48 +/- 6.00 1.307% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HN ARG+ 53 21.52 +/- 4.70 0.408% * 0.0684% (0.68 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 53 22.36 +/- 6.03 0.810% * 0.0307% (0.31 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN ARG+ 53 20.60 +/- 3.41 0.407% * 0.0604% (0.60 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN ARG+ 53 15.91 +/- 2.75 1.380% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN CYS 123 19.13 +/- 5.81 0.694% * 0.0305% (0.30 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 53 25.94 +/- 7.16 0.679% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN ARG+ 53 22.76 +/- 5.73 0.249% * 0.0723% (0.72 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN CYS 123 21.16 +/- 6.06 0.557% * 0.0274% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN CYS 123 26.56 +/- 6.70 0.206% * 0.0480% (0.48 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN CYS 123 27.58 +/- 4.84 0.126% * 0.0638% (0.64 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN CYS 123 27.67 +/- 4.84 0.127% * 0.0337% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 271 (2.23, 8.43, 123.73 ppm): 28 chemical-shift based assignments, quality = 0.986, support = 2.63, residual support = 6.83: * O HB3 PRO 52 - HN ARG+ 53 3.43 +/- 0.97 41.839% * 93.6765% (0.99 10.0 2.65 6.75) = 98.695% kept HG2 GLU- 56 - HN ARG+ 53 8.64 +/- 2.27 11.488% * 2.2725% (0.64 1.0 0.75 0.02) = 0.657% kept HG3 GLU- 54 - HN ARG+ 53 6.43 +/- 0.63 9.550% * 2.4865% (0.31 1.0 1.72 27.73) = 0.598% kept HB2 GLU- 50 - HN ARG+ 53 8.33 +/- 1.00 4.678% * 0.0782% (0.83 1.0 0.02 0.42) = 0.009% HG3 MET 126 - HN ARG+ 53 27.14 +/-11.14 4.454% * 0.0606% (0.64 1.0 0.02 0.02) = 0.007% HB VAL 80 - HN CYS 123 14.56 +/- 6.65 9.527% * 0.0258% (0.27 1.0 0.02 0.19) = 0.006% HA1 GLY 58 - HN ARG+ 53 8.91 +/- 1.85 4.883% * 0.0351% (0.37 1.0 0.02 0.02) = 0.004% HG3 GLU- 75 - HN CYS 123 15.50 +/- 6.03 1.930% * 0.0857% (0.91 1.0 0.02 0.02) = 0.004% HG3 MET 118 - HN CYS 123 12.55 +/- 3.16 1.459% * 0.0910% (0.97 1.0 0.02 0.02) = 0.003% HG3 GLU- 10 - HN ARG+ 53 20.78 +/- 6.51 1.752% * 0.0643% (0.68 1.0 0.02 0.02) = 0.003% HG3 MET 126 - HN CYS 123 12.19 +/- 1.14 1.216% * 0.0601% (0.64 1.0 0.02 0.02) = 0.002% HG3 GLU- 109 - HN ARG+ 53 24.70 +/- 6.93 0.973% * 0.0680% (0.72 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HN ARG+ 53 18.72 +/- 3.73 0.655% * 0.0840% (0.89 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HN ARG+ 53 23.13 +/- 6.48 0.520% * 0.0918% (0.97 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN CYS 123 20.31 +/- 5.46 0.518% * 0.0806% (0.85 1.0 0.02 0.02) = 0.001% HG3 GLU- 75 - HN ARG+ 53 21.36 +/- 4.38 0.350% * 0.0865% (0.92 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HN CYS 123 19.90 +/- 4.30 0.363% * 0.0833% (0.88 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HN CYS 123 20.56 +/- 4.58 0.365% * 0.0674% (0.72 1.0 0.02 0.02) = 0.001% HB2 LYS+ 113 - HN ARG+ 53 24.11 +/- 7.33 1.069% * 0.0185% (0.20 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HN CYS 123 23.66 +/- 4.92 0.242% * 0.0776% (0.82 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN CYS 123 19.15 +/- 5.74 0.907% * 0.0184% (0.19 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HN ARG+ 53 26.53 +/- 5.46 0.199% * 0.0813% (0.86 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HN CYS 123 27.21 +/- 7.12 0.139% * 0.0929% (0.98 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HN CYS 123 26.24 +/- 5.09 0.161% * 0.0638% (0.68 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HN CYS 123 27.74 +/- 6.16 0.140% * 0.0601% (0.64 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 123 23.82 +/- 5.39 0.235% * 0.0348% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 80 - HN ARG+ 53 24.44 +/- 4.57 0.244% * 0.0260% (0.28 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HN CYS 123 27.04 +/- 6.35 0.143% * 0.0287% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.70, 8.34, 123.66 ppm): 4 chemical-shift based assignments, quality = 0.183, support = 0.218, residual support = 0.173: HB VAL 99 - HN ASN 76 10.10 +/- 3.90 47.521% * 76.6864% (0.18 0.24 0.19) = 89.621% kept HB2 GLN 16 - HN ASN 76 16.02 +/- 3.96 21.526% * 10.0121% (0.28 0.02 0.02) = 5.300% kept HB ILE 48 - HN ASN 76 17.91 +/- 4.12 16.654% * 6.9388% (0.19 0.02 0.02) = 2.842% kept HD3 LYS+ 55 - HN ASN 76 20.90 +/- 4.87 14.299% * 6.3627% (0.18 0.02 0.02) = 2.237% kept Distance limit 4.71 A violated in 14 structures by 4.19 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 273 (8.29, 8.34, 123.66 ppm): 1 diagonal assignment: * HN ASN 76 - HN ASN 76 (0.07) kept Peak 274 (4.42, 8.24, 123.72 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.97, residual support = 8.43: * O HA LYS+ 66 - HN LEU 67 2.26 +/- 0.11 90.903% * 94.3504% (0.97 10.0 2.97 8.46) = 99.653% kept HA VAL 73 - HN LEU 67 12.11 +/- 3.28 5.736% * 5.1652% (0.89 1.0 1.18 0.02) = 0.344% kept HA CYS 121 - HN LEU 67 18.97 +/- 6.68 1.323% * 0.0925% (0.95 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LEU 67 13.38 +/- 2.03 0.565% * 0.0701% (0.72 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HN LEU 67 17.51 +/- 3.09 0.276% * 0.0969% (0.99 1.0 0.02 0.02) = 0.000% HA THR 24 - HN LEU 67 17.42 +/- 2.19 0.243% * 0.0958% (0.98 1.0 0.02 0.02) = 0.000% HA SER 88 - HN LEU 67 15.10 +/- 2.65 0.515% * 0.0302% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN LEU 67 20.86 +/- 3.46 0.229% * 0.0514% (0.53 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LEU 67 18.21 +/- 2.16 0.209% * 0.0476% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.911, support = 2.83, residual support = 16.2: * HB3 LYS+ 66 - HN LEU 67 3.71 +/- 0.59 56.201% * 27.6134% (1.00 2.39 8.46) = 62.957% kept HB ILE 68 - HN LEU 67 5.92 +/- 0.67 19.535% * 30.7868% (0.65 4.12 36.42) = 24.398% kept HG LEU 74 - HN LEU 67 11.08 +/- 3.43 7.912% * 32.5724% (0.98 2.89 16.17) = 10.454% kept HB2 LEU 74 - HN LEU 67 11.81 +/- 3.83 6.051% * 8.6457% (1.00 0.75 16.17) = 2.122% kept HG3 PRO 59 - HN LEU 67 11.16 +/- 2.72 9.138% * 0.1587% (0.69 0.02 0.02) = 0.059% QG2 THR 106 - HN LEU 67 15.31 +/- 2.71 1.165% * 0.2230% (0.97 0.02 0.02) = 0.011% Distance limit 4.54 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 = 0.977, support = 4.25, residual support = 47.5: O HB3 LEU 67 - HN LEU 67 3.61 +/- 0.37 74.978% * 95.9845% (0.98 10.0 4.26 47.59) = 99.559% kept HG LEU 74 - HN LEU 67 11.08 +/- 3.43 7.972% * 3.9289% (0.28 1.0 2.89 16.17) = 0.433% kept QB ALA 70 - HN LEU 67 8.23 +/- 0.88 8.358% * 0.0477% (0.49 1.0 0.02 0.02) = 0.006% HB3 LYS+ 60 - HN LEU 67 9.08 +/- 1.83 7.601% * 0.0171% (0.18 1.0 0.02 0.02) = 0.002% HG LEU 90 - HN LEU 67 16.82 +/- 2.99 1.090% * 0.0218% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.76, 8.24, 123.72 ppm): 7 chemical-shift based assignments, quality = 0.464, support = 3.09, residual support = 14.4: * HG3 LYS+ 66 - HN LEU 67 4.33 +/- 0.55 37.235% * 47.1271% (0.53 3.02 8.46) = 70.608% kept QD1 ILE 68 - HN LEU 67 5.58 +/- 0.92 20.434% * 25.5172% (0.22 3.87 36.42) = 20.981% kept HG LEU 74 - HN LEU 67 11.08 +/- 3.43 6.270% * 18.1183% (0.21 2.89 16.17) = 4.571% kept HG3 LYS+ 44 - HN LEU 67 8.73 +/- 1.77 10.398% * 8.4303% (0.98 0.29 1.72) = 3.527% kept HG12 ILE 100 - HN LEU 67 11.70 +/- 4.73 12.275% * 0.4528% (0.76 0.02 0.02) = 0.224% kept QD1 LEU 9 - HN LEU 67 13.94 +/- 4.96 5.136% * 0.2224% (0.38 0.02 0.02) = 0.046% QD2 LEU 9 - HN LEU 67 14.52 +/- 5.26 8.251% * 0.1319% (0.22 0.02 0.02) = 0.044% Distance limit 4.81 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 = 0.98, support = 4.82, residual support = 44.8: QD1 LEU 67 - HN LEU 67 3.34 +/- 1.05 42.046% * 46.5222% (1.00 5.10 47.59) = 84.627% kept HG13 ILE 68 - HN LEU 67 6.77 +/- 0.79 7.539% * 34.1464% (1.00 3.74 36.42) = 11.138% kept HG LEU 74 - HN LEU 67 11.08 +/- 3.43 4.781% * 15.0836% (0.57 2.89 16.17) = 3.120% kept QG2 VAL 73 - HN LEU 67 11.63 +/- 3.18 9.149% * 1.3377% (0.57 0.26 0.02) = 0.530% kept QG1 VAL 47 - HN LEU 67 8.05 +/- 2.53 5.180% * 1.5873% (0.98 0.18 0.02) = 0.356% kept QG2 VAL 47 - HN LEU 67 8.57 +/- 2.59 5.488% * 0.5524% (0.34 0.18 0.02) = 0.131% kept QG1 VAL 80 - HN LEU 67 15.81 +/- 4.74 6.645% * 0.1183% (0.65 0.02 0.02) = 0.034% QG1 VAL 40 - HN LEU 67 8.45 +/- 1.79 10.510% * 0.0509% (0.28 0.02 0.02) = 0.023% QG2 VAL 99 - HN LEU 67 10.61 +/- 2.72 2.710% * 0.0962% (0.53 0.02 0.02) = 0.011% QG2 VAL 105 - HN LEU 67 12.24 +/- 2.17 1.378% * 0.1765% (0.97 0.02 0.02) = 0.011% QG2 VAL 87 - HN LEU 67 14.75 +/- 2.69 1.072% * 0.1829% (1.00 0.02 0.02) = 0.008% QG1 VAL 122 - HN LEU 67 16.42 +/- 6.20 2.029% * 0.0890% (0.49 0.02 0.02) = 0.008% QG2 VAL 125 - HN LEU 67 18.34 +/- 6.77 1.470% * 0.0565% (0.31 0.02 0.02) = 0.004% Distance limit 4.47 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 = 0.961, support = 2.87, residual support = 16.1: HG LEU 74 - HN LEU 67 11.08 +/- 3.43 42.062% * 99.2768% (0.96 2.89 16.17) = 99.337% kept QG2 THR 95 - HN LEU 67 10.49 +/- 4.15 47.807% * 0.5453% (0.76 0.02 0.02) = 0.620% kept QG2 THR 79 - HN LEU 67 17.78 +/- 4.14 10.131% * 0.1779% (0.25 0.02 0.02) = 0.043% Distance limit 4.91 A violated in 13 structures by 3.51 A, kept. Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.66, residual support = 47.6: * O HA LEU 67 - HN LEU 67 2.87 +/- 0.04 100.000% *100.0000% (1.00 10.0 4.66 47.59) = 100.000% kept Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 281 (2.03, 8.24, 123.72 ppm): 18 chemical-shift based assignments, quality = 0.755, support = 0.874, residual support = 0.408: HB3 PRO 31 - HN LEU 67 7.32 +/- 2.60 17.622% * 35.9723% (0.97 0.74 0.48) = 46.171% kept HB VAL 62 - HN LEU 67 7.45 +/- 2.20 16.484% * 33.8017% (0.57 1.19 0.41) = 40.582% kept HB3 GLU- 75 - HN LEU 67 14.03 +/- 4.22 6.147% * 15.5245% (0.49 0.64 0.02) = 6.951% kept HB3 GLU- 45 - HN LEU 67 9.35 +/- 2.49 9.140% * 4.5646% (0.99 0.09 0.02) = 3.039% kept HB2 GLU- 45 - HN LEU 67 9.59 +/- 3.03 11.323% * 1.4214% (0.31 0.09 0.02) = 1.172% kept HB2 LYS+ 44 - HN LEU 67 8.24 +/- 1.67 11.716% * 0.9683% (0.97 0.02 1.72) = 0.826% kept HG2 GLU- 64 - HN LEU 67 8.50 +/- 1.48 11.858% * 0.6490% (0.65 0.02 0.02) = 0.561% kept HB2 GLU- 18 - HN LEU 67 12.27 +/- 3.04 3.454% * 0.5680% (0.57 0.02 0.02) = 0.143% kept HG2 PRO 116 - HN LEU 67 17.06 +/- 3.70 1.640% * 0.8034% (0.80 0.02 0.02) = 0.096% HB VAL 105 - HN LEU 67 15.11 +/- 3.15 2.083% * 0.4884% (0.49 0.02 0.02) = 0.074% HB2 PRO 112 - HN LEU 67 20.00 +/- 3.33 1.052% * 0.8998% (0.90 0.02 0.02) = 0.069% HB3 PRO 112 - HN LEU 67 20.16 +/- 3.44 0.911% * 0.8380% (0.84 0.02 0.02) = 0.056% HG3 PRO 86 - HN LEU 67 16.34 +/- 2.52 1.303% * 0.5680% (0.57 0.02 0.02) = 0.054% HB3 GLU- 107 - HN LEU 67 20.18 +/- 3.49 0.782% * 0.9262% (0.92 0.02 0.02) = 0.053% HB3 LYS+ 110 - HN LEU 67 19.47 +/- 3.48 0.814% * 0.8034% (0.80 0.02 0.02) = 0.048% HB3 GLU- 10 - HN LEU 67 18.20 +/- 4.58 1.486% * 0.3766% (0.38 0.02 0.02) = 0.041% HB2 HIS+ 14 - HN LEU 67 18.25 +/- 2.62 1.015% * 0.4498% (0.45 0.02 0.02) = 0.033% HG2 PRO 86 - HN LEU 67 16.88 +/- 2.46 1.169% * 0.3766% (0.38 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 282 (4.23, 8.33, 123.42 ppm): 20 chemical-shift based assignments, quality = 0.536, support = 0.02, residual support = 0.02: HA VAL 73 - HN ASN 76 7.81 +/- 1.18 20.723% * 3.2176% (0.31 0.02 0.02) = 15.360% kept HA ASN 89 - HN ASN 76 12.03 +/- 1.99 7.471% * 7.6453% (0.73 0.02 0.02) = 13.159% kept HA GLU- 18 - HN ASN 76 14.93 +/- 3.18 4.734% * 8.2414% (0.79 0.02 0.02) = 8.987% kept HA LYS+ 110 - HN ASN 76 17.17 +/- 4.25 5.310% * 6.8991% (0.66 0.02 0.02) = 8.439% kept HA PRO 59 - HN ASN 76 18.25 +/- 5.46 5.634% * 4.6763% (0.45 0.02 0.02) = 6.069% kept HA SER 49 - HN ASN 76 19.20 +/- 4.75 3.105% * 8.1866% (0.79 0.02 0.02) = 5.856% kept HA ASP- 82 - HN ASN 76 9.54 +/- 2.30 15.172% * 1.4465% (0.14 0.02 0.02) = 5.056% kept HA LYS+ 108 - HN ASN 76 16.64 +/- 4.74 4.597% * 4.3456% (0.42 0.02 0.02) = 4.602% kept HA GLU- 109 - HN ASN 76 16.16 +/- 4.06 5.861% * 3.1000% (0.30 0.02 0.02) = 4.185% kept HB3 SER 49 - HN ASN 76 20.24 +/- 4.70 2.724% * 6.6139% (0.64 0.02 0.02) = 4.150% kept HA HIS+ 8 - HN ASN 76 21.70 +/- 5.55 2.314% * 7.4076% (0.71 0.02 0.02) = 3.948% kept HA ALA 42 - HN ASN 76 20.61 +/- 3.86 2.263% * 7.1647% (0.69 0.02 0.02) = 3.735% kept HB3 HIS+ 14 - HN ASN 76 18.39 +/- 5.31 3.653% * 3.7031% (0.36 0.02 0.02) = 3.116% kept HA GLU- 12 - HN ASN 76 20.87 +/- 5.19 2.137% * 6.3123% (0.61 0.02 0.02) = 3.107% kept HA GLU- 54 - HN ASN 76 21.82 +/- 4.16 1.518% * 7.9712% (0.77 0.02 0.02) = 2.787% kept HA HIS+ 4 - HN ASN 76 22.54 +/- 6.07 3.103% * 3.1000% (0.30 0.02 0.02) = 2.216% kept HA ALA 11 - HN ASN 76 21.77 +/- 5.35 1.805% * 4.6763% (0.45 0.02 0.02) = 1.945% kept HA2 GLY 114 - HN ASN 76 17.13 +/- 4.01 3.131% * 2.2965% (0.22 0.02 0.02) = 1.657% kept HA GLU- 56 - HN ASN 76 19.83 +/- 4.43 2.168% * 1.6346% (0.16 0.02 0.02) = 0.816% kept HA LYS+ 44 - HN ASN 76 18.18 +/- 3.80 2.578% * 1.3615% (0.13 0.02 0.02) = 0.809% kept Distance limit 3.85 A violated in 17 structures by 2.77 A, eliminated. Peak unassigned. Peak 283 (1.96, 8.33, 123.42 ppm): 11 chemical-shift based assignments, quality = 0.31, support = 1.79, residual support = 2.29: * HB2 GLU- 75 - HN ASN 76 3.78 +/- 0.63 60.042% * 76.9690% (0.30 1.85 2.37) = 96.907% kept HB VAL 122 - HN ASN 76 14.77 +/- 6.47 10.093% * 10.9539% (0.77 0.10 0.02) = 2.318% kept HG3 PRO 104 - HN ASN 76 10.24 +/- 2.26 5.694% * 1.7795% (0.64 0.02 0.02) = 0.212% kept HG3 PRO 116 - HN ASN 76 14.59 +/- 3.95 3.175% * 1.9931% (0.71 0.02 0.02) = 0.133% kept HB3 GLU- 109 - HN ASN 76 16.78 +/- 4.34 2.849% * 2.1783% (0.78 0.02 0.02) = 0.130% kept HG3 PRO 31 - HN ASN 76 14.61 +/- 3.75 4.243% * 1.3479% (0.48 0.02 0.02) = 0.120% kept HB VAL 13 - HN ASN 76 18.50 +/- 4.40 1.017% * 2.0515% (0.73 0.02 0.02) = 0.044% HB2 PRO 116 - HN ASN 76 14.64 +/- 4.50 5.651% * 0.3429% (0.12 0.02 0.02) = 0.041% HB2 LYS+ 108 - HN ASN 76 16.50 +/- 5.18 2.728% * 0.6859% (0.24 0.02 0.02) = 0.039% HG2 PRO 112 - HN ASN 76 17.44 +/- 4.87 3.665% * 0.4398% (0.16 0.02 0.02) = 0.034% HB3 LYS+ 55 - HN ASN 76 19.85 +/- 4.41 0.842% * 1.2582% (0.45 0.02 0.02) = 0.022% Distance limit 5.08 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 = 0.72, support = 2.64, residual support = 2.4: QB ALA 91 - HN ALA 93 2.86 +/- 0.81 60.447% * 46.9558% (0.72 2.80 2.60) = 92.114% kept HG LEU 74 - HN ALA 93 9.59 +/- 2.70 5.545% * 15.5984% (0.50 1.34 0.02) = 2.807% kept HG2 LYS+ 78 - HN ALA 93 15.41 +/- 4.83 9.159% * 5.3782% (1.00 0.23 0.02) = 1.599% kept HB3 LYS+ 20 - HN ALA 93 11.77 +/- 2.53 2.878% * 12.3043% (0.99 0.53 0.02) = 1.149% kept HB2 LYS+ 20 - HN ALA 93 11.53 +/- 2.30 2.699% * 9.6397% (0.89 0.47 0.02) = 0.844% kept HD3 LYS+ 20 - HN ALA 93 12.31 +/- 3.13 8.527% * 2.2164% (0.37 0.26 0.02) = 0.613% kept HG3 LYS+ 20 - HN ALA 93 11.85 +/- 3.10 6.705% * 2.1438% (0.25 0.37 0.02) = 0.466% kept HG13 ILE 19 - HN ALA 93 10.68 +/- 2.57 2.340% * 5.0835% (0.48 0.45 0.02) = 0.386% kept QG2 THR 39 - HN ALA 93 14.83 +/- 4.04 1.205% * 0.4370% (0.94 0.02 0.02) = 0.017% HG3 ARG+ 22 - HN ALA 93 17.45 +/- 2.82 0.496% * 0.2430% (0.52 0.02 0.02) = 0.004% Distance limit 3.51 A violated in 0 structures by 0.11 A, kept. Peak 291 (4.30, 7.80, 123.35 ppm): 7 chemical-shift based assignments, quality = 0.812, support = 1.67, residual support = 1.08: HA ASN 89 - HN ALA 93 6.11 +/- 1.29 21.856% * 32.0745% (0.85 1.96 2.47) = 33.612% kept HA VAL 73 - HN ALA 93 7.47 +/- 3.16 21.031% * 26.6507% (0.82 1.69 0.50) = 26.874% kept HA LEU 90 - HN ALA 93 5.82 +/- 0.84 23.979% * 20.5539% (0.64 1.66 0.35) = 23.632% kept HA PRO 104 - HN ALA 93 7.15 +/- 1.73 16.442% * 19.9175% (0.99 1.05 0.23) = 15.702% kept HA THR 106 - HN ALA 93 9.13 +/- 2.38 9.697% * 0.1865% (0.48 0.02 0.02) = 0.087% HA PRO 112 - HN ALA 93 14.32 +/- 4.80 5.783% * 0.2632% (0.68 0.02 0.02) = 0.073% HA ILE 29 - HN ALA 93 15.69 +/- 2.36 1.212% * 0.3537% (0.92 0.02 0.02) = 0.021% Distance limit 4.00 A violated in 2 structures by 0.54 A, kept. Peak 292 (8.46, 7.80, 123.35 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 3.23, residual support = 14.1: * T HN GLY 92 - HN ALA 93 2.44 +/- 0.47 68.680% * 96.7982% (0.92 10.00 3.25 14.23) = 99.364% kept HN LEU 74 - HN ALA 93 8.30 +/- 3.01 14.221% * 2.9123% (0.64 1.00 0.86 0.02) = 0.619% kept HN GLU- 18 - HN ALA 93 9.63 +/- 4.34 11.403% * 0.0510% (0.48 1.00 0.02 0.02) = 0.009% HN GLU- 107 - HN ALA 93 10.40 +/- 2.79 3.392% * 0.1049% (1.00 1.00 0.02 0.02) = 0.005% HN LYS+ 113 - HN ALA 93 13.97 +/- 4.52 1.855% * 0.1012% (0.96 1.00 0.02 0.02) = 0.003% HN GLU- 10 - HN ALA 93 19.98 +/- 6.02 0.449% * 0.0324% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.16 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 = 0.878, support = 1.76, residual support = 3.3: * O HA ALA 93 - HN ALA 93 2.88 +/- 0.09 50.202% * 71.6943% (1.00 10.0 1.63 1.33) = 83.355% kept O HA1 GLY 92 - HN ALA 93 3.32 +/- 0.22 33.318% * 19.5971% (0.22 10.0 2.48 14.23) = 15.122% kept HA ASN 89 - HN ALA 93 6.11 +/- 1.29 7.744% * 8.4338% (0.97 1.0 1.96 2.47) = 1.513% kept HB3 SER 77 - HN ALA 93 13.75 +/- 4.38 2.637% * 0.0843% (0.95 1.0 0.02 0.02) = 0.005% HA1 GLY 114 - HN ALA 93 13.21 +/- 3.95 2.459% * 0.0569% (0.64 1.0 0.02 0.02) = 0.003% HA LYS+ 44 - HN ALA 93 17.33 +/- 3.69 0.609% * 0.0864% (0.98 1.0 0.02 0.02) = 0.001% HB THR 95 - HN ALA 93 8.60 +/- 0.84 2.106% * 0.0196% (0.22 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN ALA 93 16.18 +/- 5.18 0.684% * 0.0154% (0.17 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN ALA 93 18.13 +/- 2.68 0.241% * 0.0123% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 294 (3.81, 7.80, 123.35 ppm): 9 chemical-shift based assignments, quality = 0.612, support = 2.46, residual support = 13.8: O HA2 GLY 92 - HN ALA 93 3.31 +/- 0.25 70.942% * 87.1748% (0.60 10.0 2.48 14.23) = 96.447% kept HA ASN 89 - HN ALA 93 6.11 +/- 1.29 18.774% * 12.0774% (0.85 1.0 1.96 2.47) = 3.536% kept HD3 PRO 112 - HN ALA 93 13.48 +/- 4.28 2.584% * 0.1289% (0.89 1.0 0.02 0.02) = 0.005% HD3 PRO 116 - HN ALA 93 12.63 +/- 2.88 2.235% * 0.1151% (0.80 1.0 0.02 0.02) = 0.004% HA GLU- 45 - HN ALA 93 18.93 +/- 3.90 0.903% * 0.1434% (0.99 1.0 0.02 0.02) = 0.002% HA VAL 13 - HN ALA 93 16.39 +/- 4.67 1.855% * 0.0644% (0.45 1.0 0.02 0.02) = 0.002% HB3 SER 41 - HN ALA 93 20.12 +/- 4.29 0.649% * 0.1425% (0.99 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN ALA 93 17.33 +/- 3.69 1.470% * 0.0575% (0.40 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN ALA 93 18.13 +/- 2.68 0.588% * 0.0961% (0.66 1.0 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.23, 7.80, 123.35 ppm): 12 chemical-shift based assignments, quality = 0.86, support = 2.97, residual support = 3.45: * HN VAL 94 - HN ALA 93 3.85 +/- 0.42 57.118% * 79.1156% (0.86 1.00 3.10 3.64) = 94.899% kept HN VAL 105 - HN ALA 93 7.57 +/- 2.16 16.404% * 14.1044% (0.83 1.00 0.57 0.02) = 4.859% kept T HN GLU- 45 - HN ALA 93 18.21 +/- 4.05 1.404% * 3.5635% (0.60 10.00 0.02 0.02) = 0.105% kept HN LEU 67 - HN ALA 93 14.87 +/- 3.08 3.653% * 0.4036% (0.68 1.00 0.02 0.02) = 0.031% HN THR 106 - HN ALA 93 8.86 +/- 1.95 10.473% * 0.1029% (0.17 1.00 0.02 0.02) = 0.023% HN LYS+ 81 - HN ALA 93 13.81 +/- 3.23 2.414% * 0.4036% (0.68 1.00 0.02 0.02) = 0.020% HN ALA 11 - HN ALA 93 19.57 +/- 5.82 1.746% * 0.4036% (0.68 1.00 0.02 0.02) = 0.015% HN GLU- 12 - HN ALA 93 18.70 +/- 5.64 1.914% * 0.3326% (0.56 1.00 0.02 0.02) = 0.013% HN GLY 58 - HN ALA 93 19.21 +/- 3.98 1.109% * 0.4705% (0.80 1.00 0.02 0.02) = 0.011% HN MET 118 - HN ALA 93 15.05 +/- 1.97 1.204% * 0.4266% (0.72 1.00 0.02 0.02) = 0.011% HN SER 49 - HN ALA 93 19.30 +/- 2.96 0.686% * 0.5424% (0.92 1.00 0.02 0.02) = 0.008% HN LYS+ 117 - HN ALA 93 13.78 +/- 2.35 1.874% * 0.1308% (0.22 1.00 0.02 0.02) = 0.005% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.20, 7.80, 123.35 ppm): 13 chemical-shift based assignments, quality = 0.843, support = 1.91, residual support = 2.17: HA ASN 89 - HN ALA 93 6.11 +/- 1.29 29.686% * 78.1922% (0.95 1.96 2.47) = 85.197% kept HA VAL 73 - HN ALA 93 7.47 +/- 3.16 22.810% * 16.6872% (0.23 1.69 0.50) = 13.971% kept HA MET 126 - HN ALA 93 19.76 +/- 8.54 6.876% * 0.7002% (0.83 0.02 0.02) = 0.177% kept HA GLU- 109 - HN ALA 93 12.73 +/- 3.32 7.553% * 0.6087% (0.72 0.02 0.02) = 0.169% kept HA ASP- 82 - HN ALA 93 13.41 +/- 3.42 5.263% * 0.7930% (0.94 0.02 0.02) = 0.153% kept HA GLU- 12 - HN ALA 93 18.44 +/- 5.75 6.703% * 0.2859% (0.34 0.02 0.02) = 0.070% HB3 HIS+ 14 - HN ALA 93 16.28 +/- 3.98 3.333% * 0.5423% (0.64 0.02 0.02) = 0.066% HA ALA 11 - HN ALA 93 19.60 +/- 6.01 3.731% * 0.4410% (0.52 0.02 0.02) = 0.060% HA LYS+ 110 - HN ALA 93 13.53 +/- 3.76 6.505% * 0.2331% (0.28 0.02 0.02) = 0.056% HA LYS+ 44 - HN ALA 93 17.33 +/- 3.69 4.289% * 0.2177% (0.26 0.02 0.02) = 0.034% HA GLU- 64 - HN ALA 93 21.33 +/- 3.61 0.909% * 0.8309% (0.99 0.02 0.02) = 0.028% HA ALA 42 - HN ALA 93 19.23 +/- 4.21 1.629% * 0.2090% (0.25 0.02 0.02) = 0.013% HB3 SER 49 - HN ALA 93 21.13 +/- 3.66 0.714% * 0.2587% (0.31 0.02 0.02) = 0.007% Distance limit 4.89 A violated in 2 structures by 0.52 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 = 4.51, residual support = 14.4: * T HN SER 77 - HN LYS+ 78 2.95 +/- 0.84 98.722% * 99.7641% (0.90 10.00 4.51 14.44) = 99.998% kept T HN GLY 26 - HN LYS+ 78 21.14 +/- 4.59 0.762% * 0.1782% (0.16 10.00 0.02 0.02) = 0.001% HN SER 41 - HN LYS+ 78 23.64 +/- 4.16 0.516% * 0.0576% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.03 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 2.72 +/- 0.44 98.524% * 99.8399% (0.92 10.0 5.65 36.21) = 99.999% kept HB3 ASP- 28 - HN LYS+ 78 17.54 +/- 3.99 0.921% * 0.0922% (0.85 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 78 20.27 +/- 4.31 0.555% * 0.0679% (0.63 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 300 (4.53, 7.59, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.919, support = 4.79, residual support = 36.2: * O HA LYS+ 78 - HN LYS+ 78 2.67 +/- 0.21 79.816% * 94.7941% (0.92 10.0 4.81 36.21) = 99.170% kept HA THR 79 - HN LYS+ 78 5.23 +/- 0.39 12.763% * 4.9396% (0.38 1.0 2.54 32.10) = 0.826% kept HA VAL 73 - HN LYS+ 78 9.75 +/- 2.34 5.075% * 0.0267% (0.26 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN LYS+ 78 14.53 +/- 2.48 0.816% * 0.0535% (0.52 1.0 0.02 0.02) = 0.001% HA LEU 17 - HN LYS+ 78 18.24 +/- 4.59 0.732% * 0.0425% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 78 24.01 +/- 5.14 0.317% * 0.0724% (0.71 1.0 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 78 22.71 +/- 4.67 0.259% * 0.0356% (0.35 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN LYS+ 78 22.65 +/- 4.74 0.222% * 0.0356% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.913, support = 4.16, residual support = 36.1: * HG3 LYS+ 78 - HN LYS+ 78 4.13 +/- 0.33 65.759% * 97.0388% (0.91 4.16 36.21) = 99.809% kept HG3 LYS+ 110 - HN LYS+ 78 18.21 +/- 5.75 9.272% * 0.3415% (0.67 0.02 0.02) = 0.050% HG12 ILE 101 - HN LYS+ 78 10.17 +/- 2.18 7.113% * 0.4342% (0.85 0.02 0.02) = 0.048% HB ILE 100 - HN LYS+ 78 12.39 +/- 3.09 5.446% * 0.4342% (0.85 0.02 0.02) = 0.037% HG2 LYS+ 110 - HN LYS+ 78 18.72 +/- 6.16 5.445% * 0.3594% (0.71 0.02 0.02) = 0.031% HB3 LEU 17 - HN LYS+ 78 18.68 +/- 4.87 1.846% * 0.2663% (0.52 0.02 0.02) = 0.008% HB2 LEU 67 - HN LYS+ 78 19.33 +/- 4.32 1.033% * 0.4342% (0.85 0.02 0.02) = 0.007% HG LEU 23 - HN LYS+ 78 19.27 +/- 3.36 0.977% * 0.4080% (0.80 0.02 0.02) = 0.006% HB3 ARG+ 22 - HN LYS+ 78 17.41 +/- 5.78 2.433% * 0.0726% (0.14 0.02 0.02) = 0.003% HD3 LYS+ 32 - HN LYS+ 78 21.26 +/- 4.01 0.675% * 0.2109% (0.41 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.05 A, kept. Peak 302 (2.15, 7.59, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.851, support = 5.12, residual support = 36.1: * O HB3 LYS+ 78 - HN LYS+ 78 2.78 +/- 0.57 73.587% * 97.2789% (0.85 10.0 5.13 36.21) = 99.789% kept HB2 ASP- 82 - HN LYS+ 78 7.30 +/- 1.65 6.271% * 2.2376% (0.28 1.0 1.38 1.20) = 0.196% kept HB3 GLU- 75 - HN LYS+ 78 6.83 +/- 1.35 8.747% * 0.0622% (0.55 1.0 0.02 0.02) = 0.008% HG2 PRO 104 - HN LYS+ 78 12.97 +/- 2.81 1.740% * 0.0844% (0.74 1.0 0.02 0.02) = 0.002% HG3 GLN 102 - HN LYS+ 78 13.08 +/- 3.38 1.773% * 0.0724% (0.63 1.0 0.02 0.02) = 0.002% HG2 GLN 102 - HN LYS+ 78 12.87 +/- 3.79 2.675% * 0.0359% (0.31 1.0 0.02 0.02) = 0.001% HB3 PRO 104 - HN LYS+ 78 13.53 +/- 3.30 2.220% * 0.0185% (0.16 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HN LYS+ 78 19.08 +/- 4.37 0.664% * 0.0597% (0.52 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HN LYS+ 78 17.59 +/- 4.12 0.657% * 0.0513% (0.45 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HN LYS+ 78 18.77 +/- 4.49 0.891% * 0.0209% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 47 - HN LYS+ 78 21.72 +/- 4.49 0.323% * 0.0513% (0.45 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 78 20.27 +/- 4.31 0.452% * 0.0270% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.903, support = 4.85, residual support = 36.2: HG2 LYS+ 78 - HN LYS+ 78 4.35 +/- 0.16 64.105% * 97.5303% (0.90 4.86 36.21) = 99.847% kept QB ALA 91 - HN LYS+ 78 13.01 +/- 3.59 12.635% * 0.3420% (0.77 0.02 0.02) = 0.069% HG LEU 74 - HN LYS+ 78 10.14 +/- 1.28 6.049% * 0.2091% (0.47 0.02 0.02) = 0.020% QG2 THR 39 - HN LYS+ 78 19.22 +/- 3.92 2.769% * 0.3551% (0.80 0.02 0.02) = 0.016% HG3 ARG+ 22 - HN LYS+ 78 17.86 +/- 5.43 2.546% * 0.2649% (0.60 0.02 0.02) = 0.011% HB3 LYS+ 20 - HN LYS+ 78 16.11 +/- 2.58 1.629% * 0.4058% (0.91 0.02 0.02) = 0.011% HB2 LYS+ 20 - HN LYS+ 78 15.52 +/- 2.79 1.903% * 0.3278% (0.74 0.02 0.02) = 0.010% HG13 ILE 19 - HN LYS+ 78 17.11 +/- 2.82 1.469% * 0.2483% (0.56 0.02 0.02) = 0.006% HG3 LYS+ 20 - HN LYS+ 78 15.67 +/- 2.99 2.078% * 0.1397% (0.31 0.02 0.02) = 0.005% HD3 LYS+ 20 - HN LYS+ 78 15.52 +/- 3.05 2.333% * 0.1138% (0.26 0.02 0.02) = 0.004% HB2 LEU 17 - HN LYS+ 78 18.76 +/- 5.01 2.484% * 0.0632% (0.14 0.02 0.02) = 0.003% Distance limit 4.55 A violated in 0 structures by 0.01 A, kept. Peak 304 (6.73, 7.59, 122.90 ppm): 2 chemical-shift based assignments, quality = 0.827, support = 1.13, residual support = 2.46: QE TYR 83 - HN LYS+ 78 6.56 +/- 1.71 93.860% * 98.9709% (0.83 1.13 2.46) = 99.932% kept HZ3 TRP 51 - HN LYS+ 78 20.47 +/- 3.55 6.140% * 1.0291% (0.49 0.02 0.02) = 0.068% Distance limit 5.05 A violated in 10 structures by 1.68 A, kept. Peak 305 (4.76, 8.28, 122.94 ppm): 9 chemical-shift based assignments, quality = 0.045, support = 0.991, residual support = 1.88: O HA HIS+ 7 - HN HIS+ 7 2.66 +/- 0.24 78.459% * 82.7364% (0.04 10.0 1.00 1.95) = 96.235% kept HA HIS+ 5 - HN HIS+ 7 5.17 +/- 1.04 16.182% * 15.6194% (0.10 1.0 0.77 0.02) = 3.747% kept HA VAL 40 - HN HIS+ 7 20.05 +/- 5.48 0.969% * 0.4351% (0.11 1.0 0.02 0.02) = 0.006% HA ASN 15 - HN HIS+ 7 15.17 +/- 4.78 1.389% * 0.1821% (0.05 1.0 0.02 0.02) = 0.004% HA ASP- 115 - HN HIS+ 7 24.63 +/- 6.61 0.997% * 0.2361% (0.06 1.0 0.02 0.02) = 0.003% HA MET 118 - HN HIS+ 7 24.80 +/- 6.58 0.327% * 0.4052% (0.10 1.0 0.02 0.02) = 0.002% HA LYS+ 113 - HN HIS+ 7 25.42 +/- 7.88 1.021% * 0.0850% (0.02 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN HIS+ 7 23.56 +/- 5.99 0.346% * 0.1655% (0.04 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN HIS+ 7 20.70 +/- 4.53 0.310% * 0.1354% (0.03 1.0 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 306 (4.27, 8.28, 122.94 ppm): 17 chemical-shift based assignments, quality = 0.0591, support = 1.37, residual support = 4.97: HA HIS+ 4 - HN HIS+ 7 5.36 +/- 1.48 33.169% * 63.3875% (0.08 1.30 2.26) = 69.615% kept HA HIS+ 8 - HN HIS+ 7 4.39 +/- 0.51 46.440% * 19.2305% (0.02 1.55 11.49) = 29.570% kept HD3 PRO 59 - HN HIS+ 7 19.94 +/- 6.63 4.405% * 1.3931% (0.11 0.02 0.02) = 0.203% kept HA GLU- 56 - HN HIS+ 7 20.72 +/- 7.74 3.268% * 1.3414% (0.10 0.02 0.02) = 0.145% kept HA VAL 65 - HN HIS+ 7 21.36 +/- 5.93 2.095% * 1.4825% (0.12 0.02 0.02) = 0.103% kept HA PRO 52 - HN HIS+ 7 21.08 +/- 7.55 1.307% * 1.3931% (0.11 0.02 0.02) = 0.060% HA ALA 91 - HN HIS+ 7 22.44 +/- 6.79 1.082% * 1.3414% (0.10 0.02 0.02) = 0.048% HA PRO 59 - HN HIS+ 7 20.46 +/- 6.31 1.715% * 0.6602% (0.05 0.02 0.02) = 0.037% HA ASN 89 - HN HIS+ 7 20.70 +/- 4.53 0.694% * 1.4347% (0.11 0.02 0.02) = 0.033% HA2 GLY 114 - HN HIS+ 7 24.81 +/- 6.94 0.835% * 1.1662% (0.09 0.02 0.02) = 0.032% HA ARG+ 84 - HN HIS+ 7 24.64 +/- 5.75 0.612% * 1.5192% (0.12 0.02 0.02) = 0.031% HA GLU- 75 - HN HIS+ 7 21.77 +/- 4.84 0.563% * 1.5742% (0.12 0.02 0.02) = 0.029% HA SER 85 - HN HIS+ 7 23.32 +/- 4.97 0.559% * 1.3931% (0.11 0.02 0.02) = 0.026% HA VAL 73 - HN HIS+ 7 20.53 +/- 5.10 0.707% * 0.9596% (0.07 0.02 0.02) = 0.022% HA LEU 90 - HN HIS+ 7 21.66 +/- 6.48 1.315% * 0.4005% (0.03 0.02 0.02) = 0.017% HA THR 106 - HN HIS+ 7 24.16 +/- 5.88 0.712% * 0.6027% (0.05 0.02 0.02) = 0.014% HA LYS+ 108 - HN HIS+ 7 26.22 +/- 7.81 0.522% * 0.7200% (0.06 0.02 0.02) = 0.012% Distance limit 4.32 A violated in 0 structures by 0.12 A, kept. Peak 307 (4.31, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 308 (4.75, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 309 (8.22, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 310 (1.80, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 311 (8.93, 8.94, 123.00 ppm): 1 diagonal assignment: * HN PHE 21 - HN PHE 21 (0.92) kept Peak 312 (4.70, 8.94, 123.00 ppm): 6 chemical-shift based assignments, quality = 0.659, support = 1.25, residual support = 0.669: HA2 GLY 30 - HN PHE 21 5.57 +/- 2.00 35.289% * 52.9364% (0.76 1.29 0.87) = 68.952% kept HA PRO 31 - HN PHE 21 7.34 +/- 1.31 19.337% * 32.3923% (0.45 1.35 0.30) = 23.120% kept HA ASN 89 - HN PHE 21 10.17 +/- 3.31 17.037% * 10.8330% (0.34 0.60 0.02) = 6.812% kept HA THR 61 - HN PHE 21 11.89 +/- 2.45 6.181% * 2.7924% (0.53 0.10 0.02) = 0.637% kept HA GLN 16 - HN PHE 21 9.92 +/- 3.80 19.330% * 0.6059% (0.57 0.02 0.02) = 0.432% kept HA ASN 119 - HN PHE 21 16.81 +/- 4.15 2.825% * 0.4400% (0.41 0.02 0.02) = 0.046% Distance limit 4.07 A violated in 6 structures by 0.99 A, kept. Peak 313 (1.35, 8.94, 123.00 ppm): 9 chemical-shift based assignments, quality = 0.743, support = 3.04, residual support = 7.77: * HG3 LYS+ 20 - HN PHE 21 4.22 +/- 0.86 24.821% * 38.9663% (0.96 3.07 8.81) = 52.026% kept HG LEU 74 - HN PHE 21 8.20 +/- 3.07 13.039% * 30.7539% (0.58 4.00 6.81) = 21.570% kept HB3 LYS+ 20 - HN PHE 21 3.56 +/- 0.72 36.856% * 7.1653% (0.17 3.11 8.81) = 14.205% kept HG3 ARG+ 22 - HN PHE 21 6.31 +/- 1.08 9.795% * 12.1065% (0.73 1.27 6.97) = 6.379% kept HG13 ILE 19 - HN PHE 21 6.64 +/- 1.21 10.359% * 10.3426% (0.76 1.03 0.35) = 5.763% kept HB2 LEU 17 - HN PHE 21 10.15 +/- 1.72 2.379% * 0.2580% (0.98 0.02 0.02) = 0.033% QB ALA 91 - HN PHE 21 11.76 +/- 1.86 1.548% * 0.1385% (0.53 0.02 0.02) = 0.012% QB ALA 11 - HN PHE 21 13.42 +/- 2.73 0.915% * 0.2283% (0.87 0.02 0.02) = 0.011% HG2 LYS+ 78 - HN PHE 21 19.22 +/- 3.59 0.286% * 0.0406% (0.15 0.02 0.02) = 0.001% Distance limit 4.52 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 = 2.33, residual support = 30.0: T HN ILE 29 - HN PHE 21 3.73 +/- 1.39 68.268% * 96.4594% (0.76 10.00 2.36 30.52) = 98.322% kept HN LEU 23 - HN PHE 21 5.61 +/- 0.91 31.732% * 3.5406% (1.00 1.00 0.56 0.02) = 1.678% kept Distance limit 4.68 A violated in 0 structures by 0.12 A, kept. Peak 315 (2.74, 8.94, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.99, support = 2.88, residual support = 22.9: * O HB3 PHE 21 - HN PHE 21 3.29 +/- 0.47 44.718% * 83.3276% (1.00 10.0 2.79 24.54) = 89.721% kept HE3 LYS+ 20 - HN PHE 21 4.64 +/- 1.63 28.006% * 14.7032% (0.92 1.0 3.82 8.81) = 9.915% kept HA1 GLY 58 - HN PHE 21 9.82 +/- 3.21 7.437% * 1.5662% (0.95 1.0 0.39 0.14) = 0.280% kept HB3 ASN 15 - HN PHE 21 9.84 +/- 5.03 14.064% * 0.2164% (0.14 1.0 0.38 0.02) = 0.073% HB3 ASP- 115 - HN PHE 21 14.13 +/- 6.12 4.526% * 0.0788% (0.94 1.0 0.02 0.02) = 0.009% HB2 HIS+ 5 - HN PHE 21 18.70 +/- 5.21 0.834% * 0.0572% (0.69 1.0 0.02 0.02) = 0.001% HB3 HIS+ 6 - HN PHE 21 18.22 +/- 4.05 0.415% * 0.0505% (0.61 1.0 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 316 (6.89, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 4.1, residual support = 24.5: QD PHE 21 - HN PHE 21 3.20 +/- 1.04 74.459% * 99.1446% (0.98 4.10 24.54) = 99.852% kept HD22 ASN 15 - HN PHE 21 12.32 +/- 5.26 23.214% * 0.4277% (0.87 0.02 0.02) = 0.134% kept HD21 ASN 119 - HN PHE 21 17.27 +/- 4.41 2.327% * 0.4277% (0.87 0.02 0.02) = 0.013% Distance limit 4.71 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 = 0.648, support = 3.54, residual support = 7.87: * HG2 LYS+ 20 - HN PHE 21 4.07 +/- 0.75 47.225% * 34.3589% (0.53 3.15 8.81) = 53.373% kept HG LEU 74 - HN PHE 21 8.20 +/- 3.07 21.578% * 65.5258% (0.79 4.00 6.81) = 46.509% kept QG1 VAL 99 - HN PHE 21 6.54 +/- 2.72 31.197% * 0.1152% (0.28 0.02 0.02) = 0.118% kept Distance limit 4.80 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 = 2.58, residual support = 24.5: * O HA PHE 21 - HN PHE 21 2.86 +/- 0.11 100.000% *100.0000% (0.92 10.0 2.58 24.54) = 100.000% kept Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 319 (1.80, 8.20, 122.83 ppm): 15 chemical-shift based assignments, quality = 0.173, support = 3.72, residual support = 27.7: O HB2 LYS+ 117 - HN LYS+ 117 3.10 +/- 0.59 30.645% * 35.2038% (0.19 10.0 3.57 34.80) = 40.406% kept O HB3 LYS+ 117 - HN LYS+ 117 3.46 +/- 0.43 22.891% * 35.2038% (0.19 10.0 3.60 34.80) = 30.183% kept O HB3 PRO 116 - HN LYS+ 117 3.35 +/- 0.80 28.114% * 26.9636% (0.14 10.0 4.01 9.71) = 28.393% kept HD3 LYS+ 117 - HN LYS+ 117 4.84 +/- 0.81 11.437% * 2.3617% (0.05 1.0 4.82 34.80) = 1.012% kept HG2 PRO 31 - HN LYS+ 117 14.51 +/- 4.26 1.622% * 0.0283% (0.15 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN LYS+ 117 10.78 +/- 1.52 1.200% * 0.0352% (0.19 1.0 0.02 0.02) = 0.002% HB3 LYS+ 108 - HN LYS+ 117 17.56 +/- 3.64 0.394% * 0.0353% (0.19 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 117 14.92 +/- 4.07 0.705% * 0.0158% (0.08 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN LYS+ 117 23.52 +/- 5.98 0.275% * 0.0350% (0.19 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 15.58 +/- 3.35 0.409% * 0.0200% (0.11 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 21.97 +/- 6.03 0.634% * 0.0120% (0.06 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 14.84 +/- 5.42 0.633% * 0.0120% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 18.79 +/- 4.67 0.199% * 0.0340% (0.18 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 22.76 +/- 4.42 0.182% * 0.0326% (0.17 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 117 13.82 +/- 3.32 0.660% * 0.0070% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.38 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): 14 chemical-shift based assignments, quality = 0.144, support = 3.55, residual support = 34.2: HG3 LYS+ 117 - HN LYS+ 117 4.16 +/- 0.60 27.023% * 50.0563% (0.16 3.60 34.80) = 57.561% kept HG2 LYS+ 117 - HN LYS+ 117 4.46 +/- 0.65 23.320% * 41.1652% (0.13 3.60 34.80) = 40.851% kept HG LEU 74 - HN LYS+ 117 11.97 +/- 4.63 3.935% * 4.7769% (0.08 0.65 0.02) = 0.800% kept QD1 LEU 90 - HN LYS+ 117 10.72 +/- 2.91 4.383% * 2.4130% (0.18 0.15 0.02) = 0.450% kept QG2 ILE 100 - HN LYS+ 117 12.09 +/- 5.93 9.653% * 0.3074% (0.17 0.02 0.02) = 0.126% kept QG2 VAL 13 - HN LYS+ 117 15.69 +/- 5.71 7.738% * 0.2020% (0.11 0.02 0.02) = 0.067% HB ILE 101 - HN LYS+ 117 13.40 +/- 5.16 4.190% * 0.3151% (0.18 0.02 0.02) = 0.056% QG2 VAL 122 - HN LYS+ 117 11.56 +/- 2.77 3.527% * 0.2155% (0.12 0.02 0.02) = 0.032% QG1 VAL 122 - HN LYS+ 117 11.45 +/- 2.98 5.181% * 0.0659% (0.04 0.02 0.02) = 0.015% QG2 VAL 125 - HN LYS+ 117 15.64 +/- 4.63 2.400% * 0.1136% (0.06 0.02 0.02) = 0.012% QG1 VAL 40 - HN LYS+ 117 16.31 +/- 5.48 1.755% * 0.1250% (0.07 0.02 0.02) = 0.009% QG1 VAL 13 - HN LYS+ 117 15.91 +/- 5.22 3.615% * 0.0583% (0.03 0.02 0.02) = 0.009% QD1 ILE 29 - HN LYS+ 117 13.89 +/- 4.21 2.011% * 0.0830% (0.05 0.02 0.02) = 0.007% QG2 VAL 47 - HN LYS+ 117 14.51 +/- 3.84 1.268% * 0.1028% (0.06 0.02 0.02) = 0.006% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 322 (1.75, 8.36, 122.79 ppm): 7 chemical-shift based assignments, quality = 0.786, support = 0.02, residual support = 0.02: HB2 ARG+ 84 - HN LYS+ 108 13.37 +/- 4.84 28.689% * 21.1304% (0.84 0.02 0.02) = 36.016% kept HB VAL 94 - HN LYS+ 108 12.57 +/- 4.18 25.353% * 23.3527% (0.92 0.02 0.02) = 35.176% kept HB2 HIS+ 7 - HN LYS+ 108 25.27 +/- 7.30 8.049% * 22.6877% (0.90 0.02 0.02) = 10.849% kept HB3 GLU- 18 - HN LYS+ 108 15.61 +/- 5.42 20.250% * 7.8081% (0.31 0.02 0.02) = 9.394% kept HB3 GLU- 50 - HN LYS+ 108 23.61 +/- 4.97 5.815% * 13.3097% (0.53 0.02 0.02) = 4.598% kept HB3 ARG+ 53 - HN LYS+ 108 25.10 +/- 6.86 5.264% * 7.8081% (0.31 0.02 0.02) = 2.442% kept HB ILE 48 - HN LYS+ 108 21.83 +/- 4.09 6.580% * 3.9033% (0.15 0.02 0.02) = 1.526% kept Distance limit 4.11 A violated in 19 structures by 4.33 A, eliminated. Peak unassigned. Peak 323 (4.25, 8.36, 122.79 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.72, residual support = 30.7: * O HA LYS+ 108 - HN LYS+ 108 2.63 +/- 0.28 67.904% * 98.9684% (1.00 10.0 4.72 30.68) = 99.981% kept HA VAL 73 - HN LYS+ 108 13.20 +/- 4.28 4.977% * 0.0479% (0.48 1.0 0.02 0.02) = 0.004% HA GLU- 18 - HN LYS+ 108 15.38 +/- 5.17 3.675% * 0.0560% (0.57 1.0 0.02 0.02) = 0.003% HA SER 49 - HN LYS+ 108 23.56 +/- 5.20 2.189% * 0.0600% (0.61 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN LYS+ 108 24.11 +/- 5.59 5.902% * 0.0196% (0.20 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN LYS+ 108 11.96 +/- 1.09 0.906% * 0.0902% (0.91 1.0 0.02 0.02) = 0.001% HA LYS+ 110 - HN LYS+ 108 7.96 +/- 1.04 3.134% * 0.0220% (0.22 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN LYS+ 108 14.64 +/- 3.29 0.730% * 0.0888% (0.90 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN LYS+ 108 12.86 +/- 4.25 2.065% * 0.0275% (0.28 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN LYS+ 108 22.94 +/- 5.54 0.571% * 0.0987% (1.00 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN LYS+ 108 14.99 +/- 4.06 0.962% * 0.0560% (0.57 1.0 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 108 12.08 +/- 3.19 2.640% * 0.0196% (0.20 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN LYS+ 108 22.08 +/- 8.32 1.157% * 0.0173% (0.18 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 108 23.97 +/- 6.86 0.248% * 0.0792% (0.80 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 108 25.63 +/- 7.84 0.271% * 0.0680% (0.69 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 108 12.91 +/- 2.77 0.976% * 0.0173% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 108 26.19 +/- 6.42 0.777% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HN LYS+ 108 25.29 +/- 6.69 0.186% * 0.0792% (0.80 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HN LYS+ 108 25.16 +/- 6.87 0.143% * 0.0955% (0.97 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 108 22.54 +/- 5.32 0.209% * 0.0247% (0.25 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 108 23.13 +/- 4.83 0.240% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 108 24.07 +/- 3.80 0.137% * 0.0247% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.74, 8.36, 122.79 ppm): 7 chemical-shift based assignments, quality = 0.626, support = 0.02, residual support = 0.02: HA MET 118 - HN LYS+ 108 18.00 +/- 4.65 16.032% * 16.3651% (0.69 0.02 0.02) = 20.734% kept HA ASN 89 - HN LYS+ 108 11.96 +/- 1.09 32.884% * 7.1920% (0.30 0.02 0.02) = 18.690% kept HA HIS+ 7 - HN LYS+ 108 25.57 +/- 7.81 9.356% * 23.8243% (1.00 0.02 0.02) = 17.615% kept HA PRO 31 - HN LYS+ 108 18.15 +/- 3.86 14.018% * 14.4501% (0.61 0.02 0.02) = 16.008% kept HA HIS+ 5 - HN LYS+ 108 26.59 +/- 7.47 8.507% * 16.3651% (0.69 0.02 0.02) = 11.001% kept HA VAL 40 - HN LYS+ 108 22.29 +/- 4.10 8.545% * 14.4501% (0.61 0.02 0.02) = 9.758% kept HA2 GLY 30 - HN LYS+ 108 18.58 +/- 3.77 10.659% * 7.3533% (0.31 0.02 0.02) = 6.194% kept Distance limit 4.40 A violated in 20 structures by 6.16 A, eliminated. Peak unassigned. Peak 325 (1.42, 8.36, 122.79 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 3.9, residual support = 30.7: * HG3 LYS+ 108 - HN LYS+ 108 3.89 +/- 0.76 79.858% * 96.7022% (1.00 3.90 30.68) = 99.921% kept HD3 LYS+ 113 - HN LYS+ 108 15.12 +/- 3.26 3.228% * 0.4301% (0.87 0.02 0.02) = 0.018% HG LEU 90 - HN LYS+ 108 14.07 +/- 3.47 4.155% * 0.2609% (0.53 0.02 0.02) = 0.014% QG2 THR 38 - HN LYS+ 108 17.61 +/- 3.86 2.229% * 0.3790% (0.76 0.02 0.02) = 0.011% HG LEU 74 - HN LYS+ 108 14.32 +/- 2.80 3.236% * 0.1870% (0.38 0.02 0.02) = 0.008% QB ALA 37 - HN LYS+ 108 21.14 +/- 4.82 1.592% * 0.3790% (0.76 0.02 0.02) = 0.008% HG3 LYS+ 55 - HN LYS+ 108 24.18 +/- 7.24 1.129% * 0.4142% (0.84 0.02 0.02) = 0.006% QB ALA 42 - HN LYS+ 108 19.44 +/- 3.36 1.077% * 0.3406% (0.69 0.02 0.02) = 0.005% HD3 LYS+ 44 - HN LYS+ 108 24.65 +/- 3.99 0.644% * 0.4959% (1.00 0.02 0.02) = 0.004% HD3 LYS+ 20 - HN LYS+ 108 16.42 +/- 3.08 2.295% * 0.1104% (0.22 0.02 0.02) = 0.003% HB3 LYS+ 60 - HN LYS+ 108 23.41 +/- 5.06 0.558% * 0.3008% (0.61 0.02 0.02) = 0.002% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 326 (8.34, 8.36, 122.79 ppm): 1 diagonal assignment: HN LYS+ 108 - HN LYS+ 108 (0.61) kept Reference assignment not found: HN GLU- 109 - HN LYS+ 108 Peak 327 (2.00, 8.36, 122.79 ppm): 14 chemical-shift based assignments, quality = 0.427, support = 3.7, residual support = 28.7: * O HB2 LYS+ 108 - HN LYS+ 108 2.72 +/- 0.39 35.741% * 90.7016% (0.45 10.0 3.80 30.68) = 91.498% kept HB3 GLU- 107 - HN LYS+ 108 2.37 +/- 0.71 54.911% * 5.4101% (0.20 1.0 2.70 6.96) = 8.385% kept HB2 GLU- 18 - HN LYS+ 108 15.42 +/- 5.52 1.175% * 2.3386% (0.95 1.0 0.24 0.02) = 0.078% HG2 PRO 86 - HN LYS+ 108 12.43 +/- 3.58 3.079% * 0.2023% (1.00 1.0 0.02 0.02) = 0.018% HB VAL 105 - HN LYS+ 108 7.72 +/- 1.06 1.880% * 0.1983% (0.98 1.0 0.02 0.37) = 0.011% HB2 HIS+ 14 - HN LYS+ 108 20.18 +/- 6.08 0.544% * 0.2005% (0.99 1.0 0.02 0.02) = 0.003% HG2 PRO 116 - HN LYS+ 108 14.49 +/- 4.01 0.446% * 0.1546% (0.76 1.0 0.02 0.02) = 0.002% HB3 PRO 112 - HN LYS+ 108 12.56 +/- 2.13 0.416% * 0.1469% (0.73 1.0 0.02 0.02) = 0.002% HB3 PRO 31 - HN LYS+ 108 17.21 +/- 3.67 0.490% * 0.1064% (0.53 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HN LYS+ 108 13.05 +/- 1.75 0.359% * 0.1309% (0.65 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN LYS+ 108 14.87 +/- 4.19 0.672% * 0.0594% (0.29 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN LYS+ 108 25.40 +/- 4.70 0.079% * 0.1814% (0.90 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 108 23.70 +/- 3.69 0.080% * 0.1064% (0.53 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 108 23.03 +/- 4.64 0.127% * 0.0624% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.74 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 Reference assignment not found: HE22 GLN 16 - HE22 GLN 16 Peak 333 (1.95, 8.11, 122.55 ppm): 22 chemical-shift based assignments, quality = 0.699, support = 2.82, residual support = 31.1: O HB VAL 122 - HN VAL 122 2.68 +/- 0.55 58.525% * 88.7979% (0.70 10.0 2.84 31.55) = 98.403% kept HB VAL 122 - HN CYS 121 5.77 +/- 0.78 7.393% * 5.6788% (0.33 1.0 2.75 8.65) = 0.795% kept HB2 GLU- 75 - HN VAL 122 14.00 +/- 6.67 11.508% * 3.2079% (0.50 1.0 1.02 0.33) = 0.699% kept HB2 GLU- 75 - HN CYS 121 14.06 +/- 5.60 3.105% * 1.4818% (0.23 1.0 1.01 0.17) = 0.087% HG3 PRO 31 - HN VAL 122 17.46 +/- 5.48 1.443% * 0.0825% (0.65 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN VAL 122 17.03 +/- 4.36 2.287% * 0.0413% (0.33 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN VAL 122 13.72 +/- 3.04 0.943% * 0.0918% (0.73 1.0 0.02 0.02) = 0.002% HB VAL 13 - HN VAL 122 21.78 +/- 6.84 0.816% * 0.0912% (0.72 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN CYS 121 11.51 +/- 2.61 1.739% * 0.0427% (0.34 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 14.13 +/- 3.74 1.328% * 0.0448% (0.36 1.0 0.02 0.02) = 0.001% HB VAL 13 - HN CYS 121 21.13 +/- 6.79 1.298% * 0.0424% (0.34 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 122 18.01 +/- 4.54 0.528% * 0.0870% (0.69 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN VAL 122 12.86 +/- 2.88 1.182% * 0.0345% (0.27 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN CYS 121 12.87 +/- 3.24 1.883% * 0.0208% (0.17 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN CYS 121 16.57 +/- 5.21 0.975% * 0.0383% (0.30 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN CYS 121 16.16 +/- 4.28 0.767% * 0.0404% (0.32 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN VAL 122 24.10 +/- 7.18 0.359% * 0.0798% (0.63 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN CYS 121 10.62 +/- 2.25 1.726% * 0.0160% (0.13 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN CYS 121 15.15 +/- 3.57 1.100% * 0.0192% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 23.65 +/- 7.09 0.429% * 0.0371% (0.29 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 19.89 +/- 4.01 0.284% * 0.0161% (0.13 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 19.06 +/- 4.01 0.384% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.83 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 = 0.648, support = 3.22, residual support = 30.3: QG1 VAL 122 - HN VAL 122 2.61 +/- 0.66 32.720% * 31.7302% (0.70 3.27 31.55) = 57.623% kept QG2 VAL 122 - HN VAL 122 3.11 +/- 0.70 24.397% * 27.4871% (0.61 3.27 31.55) = 37.219% kept QG1 VAL 122 - HN CYS 121 5.30 +/- 0.95 3.739% * 10.8774% (0.33 2.41 8.65) = 2.258% kept QG2 VAL 122 - HN CYS 121 5.69 +/- 0.66 3.030% * 9.1796% (0.28 2.35 8.65) = 1.544% kept HG LEU 74 - HN VAL 122 13.58 +/- 5.10 1.027% * 12.5640% (0.37 2.46 4.34) = 0.716% kept HG LEU 74 - HN CYS 121 12.68 +/- 4.71 1.441% * 5.6287% (0.17 2.37 5.44) = 0.450% kept QG1 VAL 40 - HN VAL 122 18.59 +/- 7.44 3.485% * 0.1996% (0.72 0.02 0.02) = 0.039% QG2 VAL 105 - HN CYS 121 12.04 +/- 3.75 0.952% * 0.5127% (0.17 0.23 0.02) = 0.027% QG1 VAL 80 - HN VAL 122 10.87 +/- 4.93 2.644% * 0.1747% (0.63 0.02 0.02) = 0.026% QG2 ILE 100 - HN CYS 121 13.02 +/- 5.52 5.317% * 0.0492% (0.18 0.02 0.02) = 0.015% QG1 VAL 40 - HN CYS 121 18.15 +/- 7.11 2.731% * 0.0927% (0.34 0.02 0.02) = 0.014% QG2 VAL 47 - HN VAL 122 17.05 +/- 4.70 0.929% * 0.2014% (0.73 0.02 0.02) = 0.010% QG2 VAL 125 - HN VAL 122 9.76 +/- 1.39 0.796% * 0.2009% (0.73 0.02 0.02) = 0.009% QG1 VAL 80 - HN CYS 121 10.72 +/- 4.23 1.940% * 0.0812% (0.29 0.02 0.02) = 0.009% HB ILE 101 - HN VAL 122 14.46 +/- 5.95 3.884% * 0.0353% (0.13 0.02 0.02) = 0.008% QG2 ILE 100 - HN VAL 122 13.78 +/- 5.37 1.075% * 0.1059% (0.38 0.02 0.02) = 0.006% QG1 VAL 47 - HN VAL 122 17.29 +/- 5.03 0.805% * 0.0903% (0.33 0.02 0.02) = 0.004% HG13 ILE 68 - HN VAL 122 16.91 +/- 5.50 0.881% * 0.0621% (0.23 0.02 0.02) = 0.003% QD1 LEU 67 - HN CYS 121 15.91 +/- 5.54 1.543% * 0.0351% (0.13 0.02 0.02) = 0.003% QD1 LEU 67 - HN VAL 122 16.28 +/- 5.92 0.683% * 0.0756% (0.27 0.02 0.02) = 0.003% QG2 VAL 105 - HN VAL 122 13.36 +/- 3.70 0.500% * 0.0980% (0.36 0.02 0.02) = 0.003% HB ILE 101 - HN CYS 121 13.56 +/- 5.88 2.315% * 0.0164% (0.06 0.02 0.02) = 0.002% QG2 VAL 47 - HN CYS 121 16.52 +/- 4.23 0.393% * 0.0936% (0.34 0.02 0.02) = 0.002% QG2 VAL 125 - HN CYS 121 11.74 +/- 1.22 0.392% * 0.0934% (0.34 0.02 0.02) = 0.002% QD1 LEU 90 - HN VAL 122 13.99 +/- 3.34 0.273% * 0.0980% (0.36 0.02 0.02) = 0.001% QG2 VAL 87 - HN VAL 122 12.71 +/- 2.79 0.302% * 0.0687% (0.25 0.02 0.02) = 0.001% QG2 VAL 87 - HN CYS 121 10.74 +/- 2.65 0.638% * 0.0319% (0.12 0.02 0.02) = 0.001% QG1 VAL 47 - HN CYS 121 16.73 +/- 4.53 0.433% * 0.0419% (0.15 0.02 0.02) = 0.001% QD1 LEU 90 - HN CYS 121 12.74 +/- 2.61 0.323% * 0.0455% (0.17 0.02 0.02) = 0.001% HG13 ILE 68 - HN CYS 121 16.30 +/- 4.89 0.409% * 0.0289% (0.10 0.02 0.02) = 0.001% Distance limit 5.06 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 = 0.646, support = 2.83, residual support = 25.7: * O HA VAL 122 - HN VAL 122 2.89 +/- 0.04 29.673% * 53.5956% (0.73 10.0 2.81 31.55) = 67.978% kept O HB3 CYS 121 - HN CYS 121 3.49 +/- 0.52 18.587% * 24.4094% (0.33 10.0 2.48 16.78) = 19.393% kept HB3 CYS 121 - HN VAL 122 3.33 +/- 0.93 24.125% * 9.8293% (0.72 1.0 3.74 8.65) = 10.136% kept HA LEU 74 - HN VAL 122 12.95 +/- 5.83 6.579% * 4.6341% (0.67 1.0 1.87 4.34) = 1.303% kept HA VAL 122 - HN CYS 121 5.03 +/- 0.41 6.163% * 3.4670% (0.34 1.0 2.78 8.65) = 0.913% kept HA LEU 74 - HN CYS 121 12.42 +/- 4.83 1.415% * 2.3075% (0.31 1.0 2.01 5.44) = 0.140% kept HB3 SER 77 - HN VAL 122 14.99 +/- 6.67 2.103% * 1.3939% (0.54 1.0 0.71 0.02) = 0.125% kept HB THR 96 - HN VAL 122 17.33 +/- 6.73 0.991% * 0.0465% (0.63 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN VAL 122 19.91 +/- 6.87 0.610% * 0.0492% (0.67 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 122 14.70 +/- 3.40 0.522% * 0.0515% (0.70 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 121 13.20 +/- 2.89 1.041% * 0.0239% (0.33 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN VAL 122 15.60 +/- 3.98 0.691% * 0.0347% (0.47 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN VAL 122 15.45 +/- 6.75 1.403% * 0.0149% (0.20 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN CYS 121 15.16 +/- 5.86 1.052% * 0.0183% (0.25 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN CYS 121 13.41 +/- 3.39 0.800% * 0.0161% (0.22 1.0 0.02 0.02) = 0.001% HB THR 96 - HN CYS 121 17.20 +/- 5.66 0.542% * 0.0216% (0.29 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN CYS 121 19.54 +/- 5.95 0.484% * 0.0229% (0.31 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 16.38 +/- 5.92 0.602% * 0.0183% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 122 15.10 +/- 5.94 0.702% * 0.0094% (0.13 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 15.71 +/- 5.97 0.812% * 0.0069% (0.09 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 16.23 +/- 4.70 0.372% * 0.0085% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 14.51 +/- 4.82 0.445% * 0.0044% (0.06 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 20.77 +/- 4.70 0.123% * 0.0110% (0.15 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 20.09 +/- 4.25 0.163% * 0.0051% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.36, 8.11, 122.55 ppm): 12 chemical-shift based assignments, quality = 0.412, support = 2.85, residual support = 14.8: O HB2 CYS 121 - HN CYS 121 3.30 +/- 0.53 48.344% * 70.4641% (0.32 10.0 2.54 16.78) = 75.418% kept HB2 CYS 121 - HN VAL 122 3.71 +/- 0.82 38.279% * 28.9970% (0.69 1.0 3.82 8.65) = 24.574% kept HB2 TYR 83 - HN VAL 122 13.18 +/- 5.10 3.279% * 0.0247% (0.11 1.0 0.02 0.29) = 0.002% HB2 LYS+ 78 - HN CYS 121 15.41 +/- 6.04 3.727% * 0.0166% (0.08 1.0 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN VAL 122 15.51 +/- 6.42 1.667% * 0.0357% (0.16 1.0 0.02 0.02) = 0.001% HB2 TYR 83 - HN CYS 121 12.36 +/- 4.54 3.247% * 0.0115% (0.05 1.0 0.02 0.28) = 0.001% HA1 GLY 58 - HN VAL 122 22.02 +/- 6.05 0.347% * 0.1007% (0.46 1.0 0.02 0.02) = 0.001% HG3 GLU- 50 - HN VAL 122 22.71 +/- 5.09 0.187% * 0.1225% (0.56 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN CYS 121 21.35 +/- 6.02 0.467% * 0.0468% (0.21 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 22.08 +/- 4.84 0.205% * 0.0569% (0.26 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN VAL 122 26.88 +/- 5.66 0.131% * 0.0843% (0.38 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN CYS 121 26.19 +/- 4.94 0.120% * 0.0392% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.18, 8.11, 122.55 ppm): 24 chemical-shift based assignments, quality = 0.453, support = 0.739, residual support = 0.0895: HB3 GLU- 75 - HN VAL 122 13.56 +/- 6.45 8.529% * 10.4531% (0.27 1.23 0.33) = 18.844% kept HB2 ASP- 82 - HN VAL 122 14.30 +/- 5.69 6.663% * 11.8707% (0.73 0.52 0.02) = 16.716% kept HB2 ASP- 82 - HN CYS 121 13.69 +/- 5.21 7.830% * 6.1833% (0.34 0.58 0.02) = 10.232% kept HB3 PRO 104 - HN VAL 122 14.86 +/- 3.77 3.338% * 12.1825% (0.67 0.58 0.02) = 8.595% kept HG2 PRO 104 - HN VAL 122 14.39 +/- 3.26 3.550% * 10.3438% (0.53 0.62 0.02) = 7.761% kept HB3 GLU- 75 - HN CYS 121 13.49 +/- 5.55 6.352% * 5.6434% (0.13 1.43 0.17) = 7.577% kept HG2 GLN 16 - HN VAL 122 18.88 +/- 6.34 2.844% * 10.5787% (0.69 0.49 0.02) = 6.360% kept HB3 PRO 104 - HN CYS 121 13.47 +/- 3.41 4.743% * 5.8812% (0.31 0.60 0.02) = 5.895% kept HG3 GLN 16 - HN VAL 122 19.08 +/- 6.53 2.445% * 11.1170% (0.67 0.53 0.02) = 5.745% kept HG2 PRO 104 - HN CYS 121 13.09 +/- 2.65 4.677% * 4.6626% (0.25 0.60 0.02) = 4.609% kept HG3 GLN 16 - HN CYS 121 18.23 +/- 6.63 3.241% * 4.6654% (0.31 0.47 0.02) = 3.196% kept HG2 GLN 16 - HN CYS 121 18.11 +/- 6.33 3.031% * 4.8883% (0.32 0.49 0.02) = 3.131% kept HG2 GLN 102 - HN VAL 122 15.50 +/- 5.01 4.821% * 0.4585% (0.73 0.02 0.02) = 0.467% kept HG2 GLN 102 - HN CYS 121 14.36 +/- 4.60 5.665% * 0.2130% (0.34 0.02 0.02) = 0.255% kept HG2 MET 126 - HN VAL 122 14.17 +/- 1.99 4.944% * 0.1885% (0.30 0.02 0.02) = 0.197% kept HB2 LYS+ 113 - HN VAL 122 17.85 +/- 4.70 3.708% * 0.1143% (0.18 0.02 0.02) = 0.090% HG2 MET 126 - HN CYS 121 16.07 +/- 2.92 4.136% * 0.0876% (0.14 0.02 0.02) = 0.077% HB2 LYS+ 113 - HN CYS 121 15.79 +/- 4.23 6.146% * 0.0531% (0.08 0.02 0.02) = 0.069% HB3 LYS+ 78 - HN VAL 122 16.23 +/- 6.37 3.011% * 0.0803% (0.13 0.02 0.02) = 0.051% HA1 GLY 58 - HN VAL 122 22.02 +/- 6.05 1.792% * 0.1323% (0.21 0.02 0.02) = 0.050% HB3 LYS+ 78 - HN CYS 121 16.19 +/- 6.03 4.433% * 0.0373% (0.06 0.02 0.02) = 0.035% HA1 GLY 58 - HN CYS 121 21.35 +/- 6.02 1.930% * 0.0615% (0.10 0.02 0.02) = 0.025% HG3 GLU- 54 - HN VAL 122 25.23 +/- 7.04 1.054% * 0.0707% (0.11 0.02 0.02) = 0.016% HG3 GLU- 54 - HN CYS 121 24.70 +/- 7.21 1.116% * 0.0329% (0.05 0.02 0.02) = 0.008% Reference assignment not found: HG2 GLN 16 - HE21 GLN 16 Distance limit 5.50 A violated in 12 structures by 2.51 A, kept. Peak 338 (4.42, 8.11, 122.55 ppm): 18 chemical-shift based assignments, quality = 0.588, support = 3.15, residual support = 11.6: * O HA CYS 121 - HN VAL 122 2.72 +/- 0.42 40.050% * 67.8738% (0.73 10.0 3.38 8.65) = 63.664% kept O HA CYS 121 - HN CYS 121 2.51 +/- 0.30 49.184% * 31.5366% (0.34 10.0 2.75 16.78) = 36.327% kept HA VAL 73 - HN VAL 122 13.54 +/- 5.60 1.362% * 0.0591% (0.64 1.0 0.02 0.02) = 0.002% HA HIS+ 14 - HN VAL 122 21.63 +/- 7.27 1.240% * 0.0609% (0.65 1.0 0.02 0.02) = 0.002% HA HIS+ 14 - HN CYS 121 21.10 +/- 7.19 2.022% * 0.0283% (0.30 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN VAL 122 19.90 +/- 7.11 0.482% * 0.0677% (0.73 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN CYS 121 13.02 +/- 4.56 0.963% * 0.0274% (0.30 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 122 14.70 +/- 3.40 0.544% * 0.0482% (0.52 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 121 13.20 +/- 2.89 0.775% * 0.0224% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 19.60 +/- 6.55 0.477% * 0.0315% (0.34 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN VAL 122 18.19 +/- 5.03 0.275% * 0.0493% (0.53 1.0 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 21.21 +/- 4.52 0.152% * 0.0589% (0.63 1.0 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 21.56 +/- 4.61 0.152% * 0.0466% (0.50 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN CYS 121 16.29 +/- 4.17 0.304% * 0.0229% (0.25 1.0 0.02 0.02) = 0.000% HA SER 88 - HN VAL 122 15.01 +/- 3.48 0.586% * 0.0119% (0.13 1.0 0.02 0.02) = 0.000% HA SER 88 - HN CYS 121 13.20 +/- 3.13 1.153% * 0.0055% (0.06 1.0 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 20.33 +/- 4.10 0.143% * 0.0274% (0.29 1.0 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 20.70 +/- 4.24 0.137% * 0.0217% (0.23 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 = 0.569, support = 2.05, residual support = 4.59: HB2 LEU 74 - HN VAL 122 13.03 +/- 5.73 12.652% * 26.8658% (0.72 1.74 4.34) = 32.276% kept HG LEU 74 - HN VAL 122 13.58 +/- 5.10 7.854% * 37.2125% (0.71 2.46 4.34) = 27.752% kept HG LEU 74 - HN CYS 121 12.68 +/- 4.71 12.129% * 16.6713% (0.33 2.37 5.44) = 19.201% kept HB2 LEU 74 - HN CYS 121 12.15 +/- 5.06 12.655% * 14.3307% (0.34 2.00 5.44) = 17.222% kept HB ILE 68 - HN VAL 122 17.70 +/- 6.25 8.184% * 3.2679% (0.50 0.31 0.02) = 2.540% kept HB ILE 68 - HN CYS 121 17.13 +/- 5.42 6.305% * 0.4720% (0.23 0.10 0.02) = 0.283% kept QG2 THR 106 - HN CYS 121 12.76 +/- 5.47 17.569% * 0.1367% (0.32 0.02 0.02) = 0.228% kept QG2 THR 106 - HN VAL 122 13.99 +/- 5.01 6.592% * 0.2941% (0.69 0.02 0.02) = 0.184% kept HB3 LYS+ 66 - HN VAL 122 19.98 +/- 7.50 6.068% * 0.3102% (0.73 0.02 0.02) = 0.179% kept HB3 LYS+ 66 - HN CYS 121 19.67 +/- 6.87 5.798% * 0.1442% (0.34 0.02 0.02) = 0.079% HG3 PRO 59 - HN VAL 122 24.26 +/- 6.15 1.989% * 0.2011% (0.47 0.02 0.02) = 0.038% HG3 PRO 59 - HN CYS 121 23.58 +/- 6.05 2.205% * 0.0935% (0.22 0.02 0.02) = 0.020% Distance limit 5.30 A violated in 7 structures by 1.97 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): 13 chemical-shift based assignments, quality = 0.0821, support = 3.48, residual support = 33.6: HG3 LYS+ 117 - HN LYS+ 117 4.16 +/- 0.60 27.899% * 48.5505% (0.09 3.60 34.80) = 60.943% kept HG2 LYS+ 117 - HN LYS+ 117 4.46 +/- 0.65 24.047% * 32.8349% (0.06 3.60 34.80) = 35.525% kept HG LEU 74 - HN LYS+ 117 11.97 +/- 4.63 4.059% * 10.0473% (0.11 0.65 0.02) = 1.835% kept QD1 LEU 90 - HN LYS+ 117 10.72 +/- 2.91 4.516% * 4.6403% (0.20 0.15 0.02) = 0.943% kept QG2 ILE 100 - HN LYS+ 117 12.09 +/- 5.93 9.975% * 0.6208% (0.21 0.02 0.02) = 0.279% kept QG2 VAL 122 - HN LYS+ 117 11.56 +/- 2.77 3.633% * 0.6433% (0.22 0.02 0.02) = 0.105% kept QG1 VAL 122 - HN LYS+ 117 11.45 +/- 2.98 5.332% * 0.3716% (0.13 0.02 0.02) = 0.089% HB ILE 101 - HN LYS+ 117 13.40 +/- 5.16 4.400% * 0.3716% (0.13 0.02 0.02) = 0.074% QG2 VAL 125 - HN LYS+ 117 15.64 +/- 4.63 2.472% * 0.5016% (0.17 0.02 0.02) = 0.056% QG2 VAL 13 - HN LYS+ 117 15.69 +/- 5.71 8.481% * 0.1461% (0.05 0.02 0.02) = 0.056% QG1 VAL 40 - HN LYS+ 117 16.31 +/- 5.48 1.809% * 0.5255% (0.18 0.02 0.02) = 0.043% QG2 VAL 47 - HN LYS+ 117 14.51 +/- 3.84 1.322% * 0.4766% (0.16 0.02 0.02) = 0.028% QG1 VAL 80 - HN LYS+ 117 12.37 +/- 2.78 2.055% * 0.2698% (0.09 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.67, 8.11, 122.75 ppm): 16 chemical-shift based assignments, quality = 0.152, support = 1.57, residual support = 1.49: * O HA LYS+ 120 - HN CYS 121 2.66 +/- 0.48 61.447% * 68.8165% (0.14 10.0 1.59 1.54) = 96.496% kept HA LYS+ 120 - HN VAL 122 5.90 +/- 0.92 7.859% * 13.8860% (0.43 1.0 1.07 0.02) = 2.490% kept HA ASN 119 - HN CYS 121 5.53 +/- 1.05 15.974% * 1.0826% (0.15 1.0 0.24 0.02) = 0.395% kept HA TYR 83 - HN VAL 122 13.28 +/- 5.14 1.379% * 11.0587% (0.62 1.0 0.59 0.29) = 0.348% kept HA TYR 83 - HN CYS 121 12.09 +/- 4.91 2.839% * 3.5679% (0.21 1.0 0.57 0.28) = 0.231% kept HA ASN 119 - HN VAL 122 8.00 +/- 1.36 3.450% * 0.2736% (0.45 1.0 0.02 0.02) = 0.022% HA GLN 16 - HN VAL 122 19.73 +/- 6.45 0.755% * 0.2133% (0.35 1.0 0.02 0.02) = 0.004% HA LYS+ 20 - HN VAL 122 16.84 +/- 4.45 1.057% * 0.1285% (0.21 1.0 0.02 0.02) = 0.003% HA ASP- 36 - HN VAL 122 24.74 +/- 8.35 0.365% * 0.2736% (0.45 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN VAL 122 14.70 +/- 3.40 0.700% * 0.1419% (0.24 1.0 0.02 0.02) = 0.002% HA GLN 16 - HN CYS 121 19.03 +/- 6.56 1.170% * 0.0712% (0.12 1.0 0.02 0.02) = 0.002% HA THR 61 - HN VAL 122 22.35 +/- 6.02 0.274% * 0.2285% (0.38 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 121 13.20 +/- 2.89 1.141% * 0.0473% (0.08 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN CYS 121 24.29 +/- 8.17 0.430% * 0.0913% (0.15 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN CYS 121 15.96 +/- 4.24 0.902% * 0.0429% (0.07 1.0 0.02 0.02) = 0.001% HA THR 61 - HN CYS 121 21.86 +/- 5.27 0.258% * 0.0763% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.78 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 = 0.543, support = 3.23, residual support = 30.6: * QG1 VAL 122 - HN VAL 122 2.61 +/- 0.66 34.766% * 37.2092% (0.62 3.27 31.55) = 63.475% kept QG2 VAL 122 - HN VAL 122 3.11 +/- 0.70 25.859% * 25.5820% (0.43 3.27 31.55) = 32.460% kept QG1 VAL 122 - HN CYS 121 5.30 +/- 0.95 3.970% * 9.1607% (0.21 2.41 8.65) = 1.784% kept QG2 VAL 122 - HN CYS 121 5.69 +/- 0.66 3.221% * 6.1356% (0.14 2.35 8.65) = 0.970% kept HG LEU 74 - HN VAL 122 13.58 +/- 5.10 1.095% * 14.5342% (0.32 2.46 4.34) = 0.781% kept HG LEU 74 - HN CYS 121 12.68 +/- 4.71 1.540% * 4.6762% (0.11 2.37 5.44) = 0.353% kept QG1 VAL 40 - HN VAL 122 18.59 +/- 7.44 3.683% * 0.2104% (0.58 0.02 0.02) = 0.038% QG1 VAL 80 - HN VAL 122 10.87 +/- 4.93 2.795% * 0.2199% (0.60 0.02 0.02) = 0.030% QG2 VAL 105 - HN CYS 121 12.04 +/- 3.75 1.012% * 0.5538% (0.13 0.23 0.02) = 0.028% QG2 VAL 47 - HN VAL 122 17.05 +/- 4.70 0.982% * 0.2199% (0.60 0.02 0.02) = 0.011% QG1 VAL 40 - HN CYS 121 18.15 +/- 7.11 2.886% * 0.0702% (0.19 0.02 0.02) = 0.010% QG2 VAL 125 - HN VAL 122 9.76 +/- 1.39 0.844% * 0.2156% (0.59 0.02 0.02) = 0.009% QG2 ILE 100 - HN CYS 121 13.02 +/- 5.52 6.076% * 0.0285% (0.08 0.02 0.02) = 0.009% QG1 VAL 80 - HN CYS 121 10.72 +/- 4.23 2.052% * 0.0734% (0.20 0.02 0.02) = 0.007% QG1 VAL 47 - HN VAL 122 17.29 +/- 5.03 0.850% * 0.1382% (0.38 0.02 0.02) = 0.006% QG2 ILE 100 - HN VAL 122 13.78 +/- 5.37 1.195% * 0.0855% (0.23 0.02 0.02) = 0.005% HG13 ILE 68 - HN VAL 122 16.91 +/- 5.50 0.932% * 0.1022% (0.28 0.02 0.02) = 0.005% QD1 LEU 67 - HN VAL 122 16.28 +/- 5.92 0.723% * 0.1199% (0.33 0.02 0.02) = 0.004% QG2 VAL 105 - HN VAL 122 13.36 +/- 3.70 0.531% * 0.1474% (0.40 0.02 0.02) = 0.004% QD1 LEU 67 - HN CYS 121 15.91 +/- 5.54 1.630% * 0.0400% (0.11 0.02 0.02) = 0.003% QG2 VAL 87 - HN VAL 122 12.71 +/- 2.79 0.319% * 0.1109% (0.30 0.02 0.02) = 0.002% QG2 VAL 47 - HN CYS 121 16.52 +/- 4.23 0.415% * 0.0734% (0.20 0.02 0.02) = 0.001% QG2 VAL 125 - HN CYS 121 11.74 +/- 1.22 0.416% * 0.0719% (0.20 0.02 0.02) = 0.001% QG2 VAL 87 - HN CYS 121 10.74 +/- 2.65 0.675% * 0.0370% (0.10 0.02 0.02) = 0.001% QD1 LEU 90 - HN VAL 122 13.99 +/- 3.34 0.295% * 0.0777% (0.21 0.02 0.02) = 0.001% QG1 VAL 47 - HN CYS 121 16.73 +/- 4.53 0.458% * 0.0461% (0.13 0.02 0.02) = 0.001% HG13 ILE 68 - HN CYS 121 16.30 +/- 4.89 0.434% * 0.0341% (0.09 0.02 0.02) = 0.001% QD1 LEU 90 - HN CYS 121 12.74 +/- 2.61 0.345% * 0.0259% (0.07 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 345 (1.96, 8.11, 122.75 ppm): 22 chemical-shift based assignments, quality = 0.62, support = 2.83, residual support = 31.2: * O HB VAL 122 - HN VAL 122 2.68 +/- 0.55 54.903% * 91.8013% (0.62 10.0 2.84 31.55) = 98.842% kept HB VAL 122 - HN CYS 121 5.77 +/- 0.78 6.959% * 4.2163% (0.21 1.0 2.75 8.65) = 0.575% kept HB2 GLU- 75 - HN VAL 122 14.00 +/- 6.67 10.853% * 2.4514% (0.33 1.0 1.02 0.33) = 0.522% kept HB2 GLU- 75 - HN CYS 121 14.06 +/- 5.60 2.928% * 0.8132% (0.11 1.0 1.01 0.17) = 0.047% HG3 PRO 31 - HN VAL 122 17.46 +/- 5.48 1.361% * 0.0702% (0.48 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN VAL 122 13.72 +/- 3.04 0.889% * 0.0900% (0.61 1.0 0.02 0.02) = 0.002% HG3 PRO 104 - HN VAL 122 14.13 +/- 3.74 1.252% * 0.0594% (0.40 1.0 0.02 0.02) = 0.001% HB VAL 13 - HN VAL 122 21.78 +/- 6.84 0.769% * 0.0910% (0.62 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 122 17.03 +/- 4.36 2.156% * 0.0283% (0.19 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN CYS 121 11.51 +/- 2.61 1.638% * 0.0300% (0.20 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 122 18.01 +/- 4.54 0.468% * 0.0916% (0.62 1.0 0.02 0.02) = 0.001% HB VAL 13 - HN CYS 121 21.13 +/- 6.79 1.225% * 0.0304% (0.21 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN CYS 121 12.87 +/- 3.24 1.776% * 0.0198% (0.13 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HN CYS 121 17.58 +/- 6.44 5.705% * 0.0061% (0.04 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN VAL 122 12.86 +/- 2.88 1.115% * 0.0229% (0.16 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN VAL 122 24.10 +/- 7.18 0.338% * 0.0667% (0.45 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 16.57 +/- 5.21 0.920% * 0.0234% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 16.16 +/- 4.28 0.682% * 0.0306% (0.21 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN VAL 122 19.24 +/- 6.31 0.995% * 0.0182% (0.12 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 10.62 +/- 2.25 1.627% * 0.0076% (0.05 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 15.15 +/- 3.57 1.036% * 0.0095% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 23.65 +/- 7.09 0.404% * 0.0222% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.76 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 = 0.554, support = 2.85, residual support = 26.3: O HA VAL 122 - HN VAL 122 2.89 +/- 0.04 29.673% * 58.9286% (0.62 10.0 2.81 31.55) = 72.407% kept O HB3 CYS 121 - HN CYS 121 3.49 +/- 0.52 18.587% * 19.0191% (0.20 10.0 2.48 16.78) = 14.639% kept HB3 CYS 121 - HN VAL 122 3.33 +/- 0.93 24.125% * 10.6642% (0.60 1.0 3.74 8.65) = 10.654% kept HA LEU 74 - HN VAL 122 12.95 +/- 5.83 6.579% * 4.9611% (0.56 1.0 1.87 4.34) = 1.352% kept HA VAL 122 - HN CYS 121 5.03 +/- 0.41 6.163% * 2.7377% (0.21 1.0 2.78 8.65) = 0.699% kept HB3 SER 77 - HN VAL 122 14.99 +/- 6.67 2.103% * 1.5568% (0.47 1.0 0.71 0.02) = 0.136% kept HA LEU 74 - HN CYS 121 12.42 +/- 4.83 1.415% * 1.7742% (0.19 1.0 2.01 5.44) = 0.104% kept HB THR 96 - HN VAL 122 17.33 +/- 6.73 0.991% * 0.0493% (0.52 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN VAL 122 19.91 +/- 6.87 0.610% * 0.0544% (0.58 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 122 14.70 +/- 3.40 0.522% * 0.0568% (0.60 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN VAL 122 15.60 +/- 3.98 0.691% * 0.0406% (0.43 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN VAL 122 15.45 +/- 6.75 1.403% * 0.0147% (0.16 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 121 13.20 +/- 2.89 1.041% * 0.0190% (0.20 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN CYS 121 15.16 +/- 5.86 1.052% * 0.0147% (0.16 1.0 0.02 0.02) = 0.001% HA THR 96 - HN VAL 122 16.38 +/- 5.92 0.602% * 0.0182% (0.19 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 13.41 +/- 3.39 0.800% * 0.0135% (0.14 1.0 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 17.20 +/- 5.66 0.542% * 0.0165% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 19.54 +/- 5.95 0.484% * 0.0182% (0.19 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 122 15.10 +/- 5.94 0.702% * 0.0117% (0.12 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 15.71 +/- 5.97 0.812% * 0.0049% (0.05 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 16.23 +/- 4.70 0.372% * 0.0061% (0.06 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 14.51 +/- 4.82 0.445% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 20.77 +/- 4.70 0.123% * 0.0119% (0.13 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 20.09 +/- 4.25 0.163% * 0.0040% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 347 (2.19, 8.11, 122.75 ppm): 26 chemical-shift based assignments, quality = 0.336, support = 0.729, residual support = 0.0926: HB3 GLU- 75 - HN VAL 122 13.56 +/- 6.45 8.179% * 10.9818% (0.18 1.23 0.33) = 20.580% kept HB2 ASP- 82 - HN VAL 122 14.30 +/- 5.69 6.378% * 13.5414% (0.52 0.52 0.02) = 19.790% kept HB3 PRO 104 - HN VAL 122 14.86 +/- 3.77 3.001% * 17.3554% (0.60 0.58 0.02) = 11.932% kept HB2 ASP- 82 - HN CYS 121 13.69 +/- 5.21 7.440% * 5.0657% (0.17 0.58 0.02) = 8.636% kept HG2 GLN 16 - HN VAL 122 18.88 +/- 6.34 2.570% * 14.4154% (0.59 0.49 0.02) = 8.488% kept HB3 GLU- 75 - HN CYS 121 13.49 +/- 5.55 6.196% * 4.2579% (0.06 1.43 0.17) = 6.044% kept HB3 PRO 104 - HN CYS 121 13.47 +/- 3.41 4.202% * 6.0172% (0.20 0.60 0.02) = 5.794% kept HG2 PRO 104 - HN VAL 122 14.39 +/- 3.26 3.227% * 6.6213% (0.21 0.62 0.02) = 4.896% kept HG3 GLN 16 - HN VAL 122 19.08 +/- 6.53 2.206% * 9.2909% (0.35 0.53 0.02) = 4.695% kept HG2 GLN 16 - HN CYS 121 18.11 +/- 6.33 2.729% * 4.7839% (0.20 0.49 0.02) = 2.991% kept HG2 PRO 104 - HN CYS 121 13.09 +/- 2.65 4.194% * 2.1435% (0.07 0.60 0.02) = 2.060% kept HG3 GLN 16 - HN CYS 121 18.23 +/- 6.63 2.973% * 2.8002% (0.12 0.47 0.02) = 1.907% kept HG2 MET 126 - HN VAL 122 14.17 +/- 1.99 4.373% * 0.5003% (0.50 0.02 0.02) = 0.501% kept HG2 GLN 102 - HN VAL 122 15.50 +/- 5.01 4.372% * 0.5003% (0.50 0.02 0.02) = 0.501% kept HB2 LYS+ 113 - HN VAL 122 17.85 +/- 4.70 3.375% * 0.3790% (0.38 0.02 0.02) = 0.293% kept HG2 GLN 102 - HN CYS 121 14.36 +/- 4.60 5.173% * 0.1669% (0.17 0.02 0.02) = 0.198% kept HB2 LYS+ 113 - HN CYS 121 15.79 +/- 4.23 5.685% * 0.1265% (0.13 0.02 0.02) = 0.165% kept HG2 MET 126 - HN CYS 121 16.07 +/- 2.92 3.607% * 0.1669% (0.17 0.02 0.02) = 0.138% kept HG3 MET 126 - HN VAL 122 14.05 +/- 2.29 4.286% * 0.1094% (0.11 0.02 0.02) = 0.107% kept HA1 GLY 58 - HN VAL 122 22.02 +/- 6.05 1.576% * 0.1900% (0.19 0.02 0.02) = 0.069% HG3 GLU- 54 - HN VAL 122 25.23 +/- 7.04 0.934% * 0.2801% (0.28 0.02 0.02) = 0.060% HG3 GLU- 109 - HN VAL 122 18.91 +/- 4.49 2.419% * 0.0846% (0.08 0.02 0.02) = 0.047% HG3 MET 126 - HN CYS 121 15.91 +/- 3.33 3.817% * 0.0365% (0.04 0.02 0.02) = 0.032% HG3 GLU- 109 - HN CYS 121 17.05 +/- 4.41 4.385% * 0.0282% (0.03 0.02 0.02) = 0.028% HA1 GLY 58 - HN CYS 121 21.35 +/- 6.02 1.713% * 0.0634% (0.06 0.02 0.02) = 0.025% HG3 GLU- 54 - HN CYS 121 24.70 +/- 7.21 0.989% * 0.0935% (0.09 0.02 0.02) = 0.021% Reference assignment not found: HG2 GLN 16 - HE22 GLN 16 Distance limit 5.30 A violated in 11 structures by 2.30 A, kept. Peak 348 (1.19, 8.11, 122.75 ppm): 10 chemical-shift based assignments, quality = 0.399, support = 2.09, residual support = 4.39: HG LEU 74 - HN VAL 122 13.58 +/- 5.10 8.220% * 50.6709% (0.60 2.46 4.34) = 40.780% kept HB2 LEU 74 - HN VAL 122 13.03 +/- 5.73 13.183% * 18.3324% (0.30 1.74 4.34) = 23.660% kept HG LEU 74 - HN CYS 121 12.68 +/- 4.71 12.679% * 16.3029% (0.20 2.37 5.44) = 20.237% kept HB2 LEU 74 - HN CYS 121 12.15 +/- 5.06 13.217% * 7.0229% (0.10 2.00 5.44) = 9.087% kept HB ILE 68 - HN VAL 122 17.70 +/- 6.25 8.527% * 6.4794% (0.61 0.31 0.02) = 5.409% kept HB ILE 68 - HN CYS 121 17.13 +/- 5.42 6.592% * 0.6721% (0.20 0.10 0.02) = 0.434% kept HB3 LYS+ 66 - HN VAL 122 19.98 +/- 7.50 6.328% * 0.2273% (0.33 0.02 0.02) = 0.141% kept QG2 THR 106 - HN VAL 122 13.99 +/- 5.01 6.902% * 0.1621% (0.23 0.02 0.02) = 0.110% kept QG2 THR 106 - HN CYS 121 12.76 +/- 5.47 18.304% * 0.0541% (0.08 0.02 0.02) = 0.097% HB3 LYS+ 66 - HN CYS 121 19.67 +/- 6.87 6.047% * 0.0758% (0.11 0.02 0.02) = 0.045% Distance limit 5.46 A violated in 8 structures by 2.32 A, kept. Peak 349 (2.35, 8.11, 122.75 ppm): 10 chemical-shift based assignments, quality = 0.335, support = 2.94, residual support = 14.2: O HB2 CYS 121 - HN CYS 121 3.30 +/- 0.53 51.083% * 63.1323% (0.21 10.0 2.54 16.78) = 68.787% kept * HB2 CYS 121 - HN VAL 122 3.71 +/- 0.82 40.440% * 36.1751% (0.62 1.0 3.82 8.65) = 31.203% kept HB2 TYR 83 - HN VAL 122 13.18 +/- 5.10 3.475% * 0.0651% (0.21 1.0 0.02 0.29) = 0.005% HB2 TYR 83 - HN CYS 121 12.36 +/- 4.54 3.465% * 0.0217% (0.07 1.0 0.02 0.28) = 0.002% HA1 GLY 58 - HN VAL 122 22.02 +/- 6.05 0.367% * 0.1171% (0.38 1.0 0.02 0.02) = 0.001% HG3 GLU- 50 - HN VAL 122 22.71 +/- 5.09 0.197% * 0.1842% (0.60 1.0 0.02 0.02) = 0.001% HB2 HIS+ 3 - HN VAL 122 26.88 +/- 5.66 0.139% * 0.1528% (0.50 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 21.35 +/- 6.02 0.494% * 0.0391% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 22.08 +/- 4.84 0.216% * 0.0615% (0.20 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN CYS 121 26.19 +/- 4.94 0.126% * 0.0510% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 350 (0.85, 8.21, 122.47 ppm): 14 chemical-shift based assignments, quality = 0.858, support = 3.56, residual support = 34.4: HG3 LYS+ 117 - HN LYS+ 117 4.16 +/- 0.60 25.586% * 46.2376% (0.85 3.60 34.80) = 52.408% kept * HG2 LYS+ 117 - HN LYS+ 117 4.46 +/- 0.65 21.894% * 47.9111% (0.88 3.60 34.80) = 46.471% kept HG LEU 74 - HN LYS+ 117 11.97 +/- 4.63 4.291% * 3.5235% (0.36 0.65 0.02) = 0.670% kept QD1 LEU 90 - HN LYS+ 117 10.72 +/- 2.91 3.946% * 0.9927% (0.43 0.15 0.02) = 0.174% kept QG2 VAL 13 - HN LYS+ 117 15.69 +/- 5.71 7.376% * 0.2639% (0.87 0.02 0.02) = 0.086% QG2 ILE 100 - HN LYS+ 117 12.09 +/- 5.93 9.269% * 0.1194% (0.39 0.02 0.02) = 0.049% HB ILE 101 - HN LYS+ 117 13.40 +/- 5.16 3.993% * 0.2310% (0.76 0.02 0.02) = 0.041% QG1 VAL 13 - HN LYS+ 117 15.91 +/- 5.22 3.444% * 0.1615% (0.53 0.02 0.02) = 0.025% QG1 VAL 94 - HN LYS+ 117 10.67 +/- 2.56 4.335% * 0.0908% (0.30 0.02 0.02) = 0.017% HG2 LYS+ 113 - HN LYS+ 117 10.53 +/- 2.07 3.458% * 0.1095% (0.36 0.02 0.02) = 0.017% QD1 ILE 29 - HN LYS+ 117 13.89 +/- 4.21 1.918% * 0.1933% (0.64 0.02 0.02) = 0.016% HG3 LYS+ 113 - HN LYS+ 117 10.53 +/- 2.33 4.265% * 0.0664% (0.22 0.02 0.02) = 0.013% QG2 VAL 122 - HN LYS+ 117 11.56 +/- 2.77 3.549% * 0.0527% (0.17 0.02 0.02) = 0.008% QD2 LEU 17 - HN LYS+ 117 12.92 +/- 4.67 2.678% * 0.0466% (0.15 0.02 0.02) = 0.006% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 351 (8.21, 8.21, 122.47 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.61) kept Reference assignment not found: HN MET 118 - HN LYS+ 117 Peak 352 (1.80, 8.21, 122.47 ppm): 15 chemical-shift based assignments, quality = 0.805, support = 3.71, residual support = 27.9: O HB2 LYS+ 117 - HN LYS+ 117 3.10 +/- 0.59 30.645% * 35.4090% (0.87 10.0 3.57 34.80) = 40.751% kept * O HB3 LYS+ 117 - HN LYS+ 117 3.46 +/- 0.43 22.891% * 35.7251% (0.88 10.0 3.60 34.80) = 30.712% kept O HB3 PRO 116 - HN LYS+ 117 3.35 +/- 0.80 28.114% * 25.9418% (0.64 10.0 4.01 9.71) = 27.390% kept HD3 LYS+ 117 - HN LYS+ 117 4.84 +/- 0.81 11.437% * 2.6546% (0.27 1.0 4.82 34.80) = 1.140% kept HG2 PRO 31 - HN LYS+ 117 14.51 +/- 4.26 1.622% * 0.0273% (0.67 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN LYS+ 117 10.78 +/- 1.52 1.200% * 0.0354% (0.87 1.0 0.02 0.02) = 0.002% HB3 LYS+ 108 - HN LYS+ 117 17.56 +/- 3.64 0.394% * 0.0356% (0.88 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 117 14.92 +/- 4.07 0.705% * 0.0174% (0.43 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN LYS+ 117 23.52 +/- 5.98 0.275% * 0.0350% (0.86 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 15.58 +/- 3.35 0.409% * 0.0217% (0.53 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 21.97 +/- 6.03 0.634% * 0.0110% (0.27 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 14.84 +/- 5.42 0.633% * 0.0110% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 18.79 +/- 4.67 0.199% * 0.0350% (0.86 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 22.76 +/- 4.42 0.182% * 0.0320% (0.79 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 117 13.82 +/- 3.32 0.660% * 0.0080% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.31 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 = 0.644, support = 1.11, residual support = 0.836: HB2 LYS+ 20 - HN LYS+ 117 12.83 +/- 5.07 7.623% * 39.0674% (0.76 1.97 1.29) = 31.074% kept HB3 LYS+ 20 - HN LYS+ 117 12.85 +/- 5.41 9.789% * 15.6113% (0.88 0.68 1.29) = 15.945% kept HG LEU 74 - HN LYS+ 117 11.97 +/- 4.63 13.787% * 7.4461% (0.45 0.65 0.02) = 10.711% kept QG2 THR 39 - HN LYS+ 117 15.29 +/- 6.49 14.867% * 6.7726% (0.81 0.32 0.02) = 10.506% kept HD3 LYS+ 20 - HN LYS+ 117 13.26 +/- 5.34 9.221% * 10.0548% (0.30 1.29 1.29) = 9.674% kept QB ALA 91 - HN LYS+ 117 11.10 +/- 2.45 14.001% * 5.8758% (0.67 0.34 0.02) = 8.584% kept HG3 LYS+ 20 - HN LYS+ 117 13.01 +/- 5.50 8.828% * 8.3387% (0.24 1.31 1.29) = 7.681% kept HG13 ILE 19 - HN LYS+ 117 14.02 +/- 4.21 8.470% * 6.1186% (0.46 0.51 0.02) = 5.408% kept HG3 ARG+ 22 - HN LYS+ 117 15.26 +/- 6.79 10.698% * 0.2587% (0.50 0.02 0.02) = 0.289% kept HG2 LYS+ 78 - HN LYS+ 117 19.48 +/- 3.94 2.716% * 0.4559% (0.88 0.02 0.02) = 0.129% kept Distance limit 5.25 A violated in 5 structures by 1.14 A, kept. Peak 354 (4.36, 8.21, 122.47 ppm): 15 chemical-shift based assignments, quality = 0.881, support = 3.6, residual support = 34.8: * O HA LYS+ 117 - HN LYS+ 117 2.62 +/- 0.28 74.707% * 99.0107% (0.88 10.0 3.60 34.80) = 99.978% kept HA ALA 37 - HN LYS+ 117 21.43 +/- 8.71 14.145% * 0.0561% (0.50 1.0 0.02 0.02) = 0.011% HA THR 38 - HN LYS+ 117 19.93 +/- 7.46 1.916% * 0.0757% (0.67 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN LYS+ 117 10.81 +/- 2.06 1.637% * 0.0780% (0.69 1.0 0.02 0.02) = 0.002% HA MET 1 - HN LYS+ 117 25.84 +/- 7.55 1.034% * 0.0971% (0.86 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 117 13.42 +/- 2.93 0.987% * 0.0988% (0.88 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN LYS+ 117 16.67 +/- 5.37 0.859% * 0.0914% (0.81 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN LYS+ 117 16.61 +/- 5.46 0.785% * 0.0971% (0.86 1.0 0.02 0.02) = 0.001% HA HIS+ 3 - HN LYS+ 117 23.50 +/- 5.46 0.642% * 0.0827% (0.74 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN LYS+ 117 13.95 +/- 3.25 1.444% * 0.0338% (0.30 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN LYS+ 117 21.58 +/- 5.92 0.586% * 0.0521% (0.46 1.0 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN LYS+ 117 23.43 +/- 4.76 0.239% * 0.0914% (0.81 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 117 20.73 +/- 4.76 0.310% * 0.0641% (0.57 1.0 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 20.77 +/- 4.29 0.374% * 0.0407% (0.36 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 117 19.85 +/- 4.41 0.334% * 0.0306% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 355 (4.78, 8.21, 122.47 ppm): 8 chemical-shift based assignments, quality = 0.871, support = 2.36, residual support = 9.58: O HA PRO 116 - HN LYS+ 117 2.67 +/- 0.49 66.749% * 93.8180% (0.87 10.0 2.37 9.71) = 98.681% kept HA ASP- 115 - HN LYS+ 117 5.74 +/- 0.98 14.377% * 4.7631% (0.87 1.0 1.02 0.02) = 1.079% kept HA MET 118 - HN LYS+ 117 4.99 +/- 0.54 12.574% * 1.1844% (0.14 1.0 1.62 0.02) = 0.235% kept HA LYS+ 113 - HN LYS+ 117 10.16 +/- 1.38 1.889% * 0.0821% (0.76 1.0 0.02 0.02) = 0.002% HA ASN 15 - HN LYS+ 117 18.26 +/- 5.38 0.760% * 0.0944% (0.88 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 117 10.81 +/- 2.06 2.764% * 0.0245% (0.23 1.0 0.02 0.02) = 0.001% HA VAL 40 - HN LYS+ 117 18.14 +/- 5.69 0.726% * 0.0187% (0.17 1.0 0.02 0.02) = 0.000% HA HIS+ 5 - HN LYS+ 117 24.75 +/- 5.01 0.161% * 0.0146% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.26 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 = 0.645, support = 2.68, residual support = 21.5: * O HB3 CYS 121 - HN CYS 121 3.49 +/- 0.52 18.587% * 54.7899% (0.85 10.0 2.48 16.78) = 52.883% kept O HA VAL 122 - HN VAL 122 2.89 +/- 0.04 29.673% * 24.4576% (0.38 10.0 2.81 31.55) = 37.686% kept HB3 CYS 121 - HN VAL 122 3.33 +/- 0.93 24.125% * 4.6067% (0.38 1.0 3.74 8.65) = 5.771% kept HA VAL 122 - HN CYS 121 5.03 +/- 0.41 6.163% * 7.5774% (0.85 1.0 2.78 8.65) = 2.425% kept HA LEU 74 - HN VAL 122 12.95 +/- 5.83 6.579% * 2.2305% (0.37 1.0 1.87 4.34) = 0.762% kept HA LEU 74 - HN CYS 121 12.42 +/- 4.83 1.415% * 5.3196% (0.83 1.0 2.01 5.44) = 0.391% kept HB3 SER 77 - HN VAL 122 14.99 +/- 6.67 2.103% * 0.6241% (0.28 1.0 0.71 0.02) = 0.068% HA ASN 89 - HN CYS 121 13.20 +/- 2.89 1.041% * 0.0527% (0.82 1.0 0.02 0.02) = 0.003% HB3 SER 77 - HN CYS 121 15.16 +/- 5.86 1.052% * 0.0393% (0.61 1.0 0.02 0.02) = 0.002% HB THR 96 - HN CYS 121 17.20 +/- 5.66 0.542% * 0.0507% (0.79 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN CYS 121 13.41 +/- 3.39 0.800% * 0.0311% (0.48 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN CYS 121 19.54 +/- 5.95 0.484% * 0.0501% (0.78 1.0 0.02 0.02) = 0.001% HB THR 96 - HN VAL 122 17.33 +/- 6.73 0.991% * 0.0228% (0.36 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN CYS 121 15.71 +/- 5.97 0.812% * 0.0187% (0.29 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN VAL 122 19.91 +/- 6.87 0.610% * 0.0225% (0.35 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 122 14.70 +/- 3.40 0.522% * 0.0237% (0.37 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN VAL 122 15.45 +/- 6.75 1.403% * 0.0084% (0.13 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN VAL 122 15.60 +/- 3.98 0.691% * 0.0140% (0.22 1.0 0.02 0.02) = 0.001% HA THR 96 - HN CYS 121 16.23 +/- 4.70 0.372% * 0.0226% (0.35 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 16.38 +/- 5.92 0.602% * 0.0101% (0.16 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 14.51 +/- 4.82 0.445% * 0.0074% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 122 15.10 +/- 5.94 0.702% * 0.0033% (0.05 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 20.09 +/- 4.25 0.163% * 0.0115% (0.18 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 20.77 +/- 4.70 0.123% * 0.0052% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.71, support = 2.13, residual support = 5.06: HG LEU 74 - HN CYS 121 12.68 +/- 4.71 12.129% * 36.9877% (0.84 2.37 5.44) = 39.076% kept HB2 LEU 74 - HN CYS 121 12.15 +/- 5.06 12.655% * 30.7701% (0.83 2.00 5.44) = 33.919% kept HB2 LEU 74 - HN VAL 122 13.03 +/- 5.73 12.652% * 12.0443% (0.37 1.74 4.34) = 13.273% kept HG LEU 74 - HN VAL 122 13.58 +/- 5.10 7.854% * 17.2385% (0.38 2.46 4.34) = 11.793% kept HB ILE 68 - HN VAL 122 17.70 +/- 6.25 8.184% * 0.9820% (0.17 0.31 0.02) = 0.700% kept QG2 THR 106 - HN CYS 121 12.76 +/- 5.47 17.569% * 0.3179% (0.85 0.02 0.02) = 0.486% kept HB ILE 68 - HN CYS 121 17.13 +/- 5.42 6.305% * 0.6793% (0.38 0.10 0.02) = 0.373% kept HB3 LYS+ 66 - HN CYS 121 19.67 +/- 6.87 5.798% * 0.3014% (0.81 0.02 0.02) = 0.152% kept QG2 THR 106 - HN VAL 122 13.99 +/- 5.01 6.592% * 0.1428% (0.38 0.02 0.02) = 0.082% HB3 LYS+ 66 - HN VAL 122 19.98 +/- 7.50 6.068% * 0.1354% (0.36 0.02 0.02) = 0.072% HG3 PRO 59 - HN CYS 121 23.58 +/- 6.05 2.205% * 0.2763% (0.74 0.02 0.02) = 0.053% HG3 PRO 59 - HN VAL 122 24.26 +/- 6.15 1.989% * 0.1242% (0.33 0.02 0.02) = 0.022% Distance limit 4.62 A violated in 7 structures by 2.33 A, kept. Peak 358 (4.42, 8.07, 122.58 ppm): 18 chemical-shift based assignments, quality = 0.705, support = 2.92, residual support = 14.6: O HA CYS 121 - HN CYS 121 2.51 +/- 0.30 47.858% * 68.5782% (0.83 10.0 2.75 16.78) = 73.220% kept O HA CYS 121 - HN VAL 122 2.72 +/- 0.42 38.938% * 30.8172% (0.37 10.0 3.38 8.65) = 26.771% kept HA HIS+ 14 - HN CYS 121 21.10 +/- 7.19 1.957% * 0.0543% (0.65 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN CYS 121 13.02 +/- 4.56 0.936% * 0.0605% (0.73 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 121 13.20 +/- 2.89 0.755% * 0.0501% (0.60 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN VAL 122 13.54 +/- 5.60 1.325% * 0.0272% (0.33 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN CYS 121 19.60 +/- 6.55 0.464% * 0.0672% (0.81 1.0 0.02 0.02) = 0.001% HA HIS+ 14 - HN VAL 122 21.63 +/- 7.27 1.200% * 0.0244% (0.29 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN CYS 121 16.23 +/- 6.58 1.890% * 0.0124% (0.15 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN CYS 121 16.29 +/- 4.17 0.295% * 0.0616% (0.74 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN VAL 122 16.66 +/- 6.84 2.548% * 0.0056% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 19.90 +/- 7.11 0.469% * 0.0302% (0.36 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 14.70 +/- 3.40 0.529% * 0.0225% (0.27 1.0 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 20.70 +/- 4.24 0.134% * 0.0594% (0.72 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN VAL 122 18.19 +/- 5.03 0.268% * 0.0277% (0.33 1.0 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 20.33 +/- 4.10 0.139% * 0.0516% (0.62 1.0 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 21.56 +/- 4.61 0.148% * 0.0267% (0.32 1.0 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 21.21 +/- 4.52 0.148% * 0.0232% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 359 (1.95, 8.07, 122.58 ppm): 26 chemical-shift based assignments, quality = 0.325, support = 2.8, residual support = 30.2: O HB VAL 122 - HN VAL 122 2.68 +/- 0.55 54.837% * 65.9492% (0.31 10.0 2.84 31.55) = 94.602% kept HB VAL 122 - HN CYS 121 5.77 +/- 0.78 6.917% * 20.1997% (0.69 1.0 2.75 8.65) = 3.655% kept HB2 GLU- 75 - HN VAL 122 14.00 +/- 6.67 10.810% * 3.7490% (0.35 1.0 1.02 0.33) = 1.060% kept HB2 GLU- 75 - HN CYS 121 14.06 +/- 5.60 2.917% * 8.2939% (0.77 1.0 1.01 0.17) = 0.633% kept HG3 PRO 116 - HN CYS 121 11.51 +/- 2.61 1.631% * 0.1644% (0.77 1.0 0.02 0.02) = 0.007% HB VAL 13 - HN CYS 121 21.13 +/- 6.79 1.218% * 0.1590% (0.74 1.0 0.02 0.02) = 0.005% HB2 PRO 116 - HN CYS 121 10.62 +/- 2.25 1.619% * 0.1112% (0.52 1.0 0.02 0.02) = 0.005% HG3 PRO 31 - HN CYS 121 16.57 +/- 5.21 0.915% * 0.1829% (0.85 1.0 0.02 0.02) = 0.004% HB3 PRO 35 - HN CYS 121 24.22 +/- 7.57 3.208% * 0.0408% (0.19 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN CYS 121 15.15 +/- 3.57 1.032% * 0.1259% (0.59 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN VAL 122 17.03 +/- 4.36 2.148% * 0.0566% (0.26 1.0 0.02 0.02) = 0.003% HG3 PRO 31 - HN VAL 122 17.46 +/- 5.48 1.355% * 0.0822% (0.38 1.0 0.02 0.02) = 0.003% HB3 GLU- 109 - HN CYS 121 16.16 +/- 4.28 0.719% * 0.1401% (0.65 1.0 0.02 0.02) = 0.003% HG3 PRO 104 - HN CYS 121 12.87 +/- 3.24 1.767% * 0.0510% (0.24 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN CYS 121 23.65 +/- 7.09 0.402% * 0.1817% (0.85 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN VAL 122 13.72 +/- 3.04 0.885% * 0.0739% (0.35 1.0 0.02 0.02) = 0.002% HB2 PRO 116 - HN VAL 122 12.86 +/- 2.88 1.109% * 0.0500% (0.23 1.0 0.02 0.02) = 0.001% HB VAL 13 - HN VAL 122 21.78 +/- 6.84 0.765% * 0.0714% (0.33 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN VAL 122 24.66 +/- 7.96 2.244% * 0.0183% (0.09 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 122 18.01 +/- 4.54 0.495% * 0.0629% (0.29 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 14.13 +/- 3.74 1.246% * 0.0229% (0.11 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN VAL 122 24.10 +/- 7.18 0.336% * 0.0816% (0.38 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN CYS 121 19.06 +/- 4.01 0.359% * 0.0625% (0.29 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN CYS 121 18.50 +/- 4.05 0.490% * 0.0283% (0.13 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 19.89 +/- 4.01 0.264% * 0.0281% (0.13 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 122 19.52 +/- 4.09 0.308% * 0.0127% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.36, 8.07, 122.58 ppm): 12 chemical-shift based assignments, quality = 0.81, support = 2.62, residual support = 16.3: * O HB2 CYS 121 - HN CYS 121 3.30 +/- 0.53 48.344% * 91.7828% (0.84 10.0 2.54 16.78) = 93.625% kept HB2 CYS 121 - HN VAL 122 3.71 +/- 0.82 38.279% * 7.8862% (0.38 1.0 3.82 8.65) = 6.370% kept HB2 LYS+ 78 - HN CYS 121 15.41 +/- 6.04 3.727% * 0.0164% (0.15 1.0 0.02 0.02) = 0.001% HB2 TYR 83 - HN CYS 121 12.36 +/- 4.54 3.247% * 0.0185% (0.17 1.0 0.02 0.28) = 0.001% HB2 TYR 83 - HN VAL 122 13.18 +/- 5.10 3.279% * 0.0083% (0.08 1.0 0.02 0.29) = 0.001% HA1 GLY 58 - HN CYS 121 21.35 +/- 6.02 0.467% * 0.0584% (0.53 1.0 0.02 0.02) = 0.001% HG3 GLU- 50 - HN CYS 121 22.08 +/- 4.84 0.205% * 0.0782% (0.72 1.0 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN VAL 122 15.51 +/- 6.42 1.667% * 0.0074% (0.07 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 22.02 +/- 6.05 0.347% * 0.0263% (0.24 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN CYS 121 26.19 +/- 4.94 0.120% * 0.0568% (0.52 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 22.71 +/- 5.09 0.187% * 0.0351% (0.32 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN VAL 122 26.88 +/- 5.66 0.131% * 0.0255% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.41 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 Reference assignment not found: HN CYS 121 - HN VAL 122 Peak 362 (0.88, 8.07, 122.58 ppm): 32 chemical-shift based assignments, quality = 0.413, support = 3.09, residual support = 27.2: QG1 VAL 122 - HN VAL 122 2.61 +/- 0.66 30.991% * 14.1975% (0.33 3.27 31.55) = 44.980% kept QG2 VAL 122 - HN VAL 122 3.11 +/- 0.70 23.082% * 15.4966% (0.36 3.27 31.55) = 36.566% kept QG1 VAL 122 - HN CYS 121 5.30 +/- 0.95 3.514% * 23.3100% (0.74 2.41 8.65) = 8.373% kept QG2 VAL 122 - HN CYS 121 5.69 +/- 0.66 2.850% * 24.7862% (0.81 2.35 8.65) = 7.221% kept HG LEU 74 - HN CYS 121 12.68 +/- 4.71 1.375% * 13.1240% (0.43 2.37 5.44) = 1.844% kept HG LEU 74 - HN VAL 122 13.58 +/- 5.10 0.980% * 6.1166% (0.19 2.46 4.34) = 0.613% kept QG2 VAL 105 - HN CYS 121 12.04 +/- 3.75 0.909% * 0.8567% (0.29 0.23 0.02) = 0.080% QG2 ILE 100 - HN CYS 121 13.02 +/- 5.52 5.076% * 0.1532% (0.59 0.02 0.02) = 0.080% QG1 VAL 40 - HN CYS 121 18.15 +/- 7.11 2.327% * 0.2211% (0.85 0.02 0.02) = 0.053% QG1 VAL 80 - HN CYS 121 10.72 +/- 4.23 1.852% * 0.1620% (0.62 0.02 0.02) = 0.031% QG1 VAL 40 - HN VAL 122 18.59 +/- 7.44 2.628% * 0.0994% (0.38 0.02 0.02) = 0.027% HG3 LYS+ 117 - HN CYS 121 10.96 +/- 2.67 5.566% * 0.0391% (0.15 0.02 0.02) = 0.022% QG1 VAL 80 - HN VAL 122 10.87 +/- 4.93 2.524% * 0.0728% (0.28 0.02 0.02) = 0.019% HB ILE 101 - HN CYS 121 13.56 +/- 5.88 2.209% * 0.0620% (0.24 0.02 0.02) = 0.014% HB ILE 101 - HN VAL 122 14.46 +/- 5.95 3.709% * 0.0279% (0.11 0.02 0.02) = 0.011% QD1 LEU 67 - HN CYS 121 15.91 +/- 5.54 1.467% * 0.0556% (0.21 0.02 0.02) = 0.008% QG2 VAL 125 - HN CYS 121 11.74 +/- 1.22 0.366% * 0.2186% (0.84 0.02 0.02) = 0.008% QG2 VAL 125 - HN VAL 122 9.76 +/- 1.39 0.747% * 0.0983% (0.38 0.02 0.02) = 0.008% QG2 VAL 47 - HN CYS 121 16.52 +/- 4.23 0.335% * 0.2153% (0.83 0.02 0.02) = 0.007% QG2 ILE 100 - HN VAL 122 13.78 +/- 5.37 1.026% * 0.0689% (0.26 0.02 0.02) = 0.007% QG2 VAL 47 - HN VAL 122 17.05 +/- 4.70 0.704% * 0.0967% (0.37 0.02 0.02) = 0.007% QD1 LEU 90 - HN CYS 121 12.74 +/- 2.61 0.300% * 0.1443% (0.55 0.02 0.02) = 0.004% QG2 VAL 87 - HN CYS 121 10.74 +/- 2.65 0.603% * 0.0497% (0.19 0.02 0.02) = 0.003% QG1 VAL 47 - HN CYS 121 16.73 +/- 4.53 0.387% * 0.0688% (0.26 0.02 0.02) = 0.003% HG3 LYS+ 117 - HN VAL 122 13.05 +/- 2.96 1.261% * 0.0176% (0.07 0.02 0.02) = 0.002% QG1 VAL 47 - HN VAL 122 17.29 +/- 5.03 0.613% * 0.0309% (0.12 0.02 0.02) = 0.002% QD1 LEU 90 - HN VAL 122 13.99 +/- 3.34 0.256% * 0.0648% (0.25 0.02 0.02) = 0.002% QG2 VAL 105 - HN VAL 122 13.36 +/- 3.70 0.477% * 0.0342% (0.13 0.02 0.02) = 0.002% HG13 ILE 68 - HN CYS 121 16.30 +/- 4.89 0.331% * 0.0441% (0.17 0.02 0.02) = 0.001% QD1 LEU 67 - HN VAL 122 16.28 +/- 5.92 0.581% * 0.0250% (0.10 0.02 0.02) = 0.001% HG13 ILE 68 - HN VAL 122 16.91 +/- 5.50 0.676% * 0.0198% (0.08 0.02 0.02) = 0.001% QG2 VAL 87 - HN VAL 122 12.71 +/- 2.79 0.282% * 0.0223% (0.09 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 363 (2.17, 8.07, 122.58 ppm): 22 chemical-shift based assignments, quality = 0.542, support = 0.773, residual support = 0.0755: HB2 ASP- 82 - HN CYS 121 13.69 +/- 5.21 8.099% * 12.0829% (0.77 0.58 0.02) = 19.252% kept HB3 GLU- 75 - HN CYS 121 13.49 +/- 5.55 6.394% * 14.1347% (0.37 1.43 0.17) = 17.779% kept HG2 PRO 104 - HN CYS 121 13.09 +/- 2.65 4.956% * 12.8863% (0.79 0.60 0.02) = 12.563% kept HB3 PRO 104 - HN CYS 121 13.47 +/- 3.41 4.968% * 10.0580% (0.62 0.60 0.02) = 9.831% kept HB3 GLU- 75 - HN VAL 122 13.56 +/- 6.45 8.592% * 5.4666% (0.16 1.23 0.33) = 9.240% kept HB2 ASP- 82 - HN VAL 122 14.30 +/- 5.69 7.073% * 4.8433% (0.35 0.52 0.02) = 6.739% kept HG3 GLN 16 - HN CYS 121 18.23 +/- 6.63 2.806% * 10.9876% (0.86 0.47 0.02) = 6.066% kept HG2 GLN 16 - HN CYS 121 18.11 +/- 6.33 2.963% * 8.5858% (0.65 0.49 0.02) = 5.005% kept HG2 PRO 104 - HN VAL 122 14.39 +/- 3.26 3.948% * 5.9691% (0.36 0.62 0.02) = 4.636% kept HB3 PRO 104 - HN VAL 122 14.86 +/- 3.77 3.602% * 4.3501% (0.28 0.58 0.02) = 3.082% kept HG3 GLN 16 - HN VAL 122 19.08 +/- 6.53 2.399% * 5.4667% (0.38 0.53 0.02) = 2.580% kept HG2 GLN 16 - HN VAL 122 18.88 +/- 6.34 2.808% * 3.8795% (0.29 0.49 0.02) = 2.143% kept HG2 GLN 102 - HN CYS 121 14.36 +/- 4.60 4.849% * 0.4275% (0.79 0.02 0.02) = 0.408% kept HG2 GLN 102 - HN VAL 122 15.50 +/- 5.01 4.454% * 0.1921% (0.36 0.02 0.02) = 0.168% kept HB3 LYS+ 78 - HN CYS 121 16.19 +/- 6.03 4.510% * 0.1580% (0.29 0.02 0.02) = 0.140% kept HG2 MET 126 - HN CYS 121 16.07 +/- 2.92 4.296% * 0.1031% (0.19 0.02 0.02) = 0.087% HG3 GLN 102 - HN CYS 121 14.21 +/- 4.74 6.083% * 0.0715% (0.13 0.02 0.02) = 0.086% HA1 GLY 58 - HN CYS 121 21.35 +/- 6.02 1.966% * 0.1295% (0.24 0.02 0.02) = 0.050% HG2 MET 126 - HN VAL 122 14.17 +/- 1.99 5.256% * 0.0463% (0.09 0.02 0.02) = 0.048% HB3 LYS+ 78 - HN VAL 122 16.23 +/- 6.37 3.097% * 0.0710% (0.13 0.02 0.02) = 0.043% HG3 GLN 102 - HN VAL 122 15.44 +/- 5.15 5.036% * 0.0321% (0.06 0.02 0.02) = 0.032% HA1 GLY 58 - HN VAL 122 22.02 +/- 6.05 1.846% * 0.0582% (0.11 0.02 0.02) = 0.021% Reference assignment not found: HG3 GLN 16 - HE22 GLN 16 Distance limit 4.57 A violated in 14 structures by 3.34 A, kept. Peak 364 (0.86, 8.17, 122.42 ppm): 14 chemical-shift based assignments, quality = 0.19, support = 3.54, residual support = 34.2: HG3 LYS+ 117 - HN LYS+ 117 4.16 +/- 0.60 27.338% * 50.2560% (0.21 3.60 34.80) = 58.322% kept HG2 LYS+ 117 - HN LYS+ 117 4.46 +/- 0.65 23.558% * 39.8857% (0.17 3.60 34.80) = 39.887% kept HG LEU 74 - HN LYS+ 117 11.97 +/- 4.63 3.978% * 5.3054% (0.12 0.65 0.02) = 0.896% kept QD1 LEU 90 - HN LYS+ 117 10.72 +/- 2.91 4.417% * 2.7437% (0.27 0.15 0.02) = 0.514% kept QG2 ILE 100 - HN LYS+ 117 12.09 +/- 5.93 9.781% * 0.3527% (0.26 0.02 0.02) = 0.146% kept QG2 VAL 13 - HN LYS+ 117 15.69 +/- 5.71 8.277% * 0.1923% (0.14 0.02 0.02) = 0.068% HB ILE 101 - HN LYS+ 117 13.40 +/- 5.16 4.315% * 0.3278% (0.24 0.02 0.02) = 0.060% QG2 VAL 122 - HN LYS+ 117 11.56 +/- 2.77 3.562% * 0.2654% (0.20 0.02 0.02) = 0.040% QG1 VAL 122 - HN LYS+ 117 11.45 +/- 2.98 5.230% * 0.0911% (0.07 0.02 0.02) = 0.020% QG2 VAL 125 - HN LYS+ 117 15.64 +/- 4.63 2.423% * 0.1502% (0.11 0.02 0.02) = 0.015% QG1 VAL 40 - HN LYS+ 117 16.31 +/- 5.48 1.774% * 0.1638% (0.12 0.02 0.02) = 0.012% QG2 VAL 47 - HN LYS+ 117 14.51 +/- 3.84 1.290% * 0.1372% (0.10 0.02 0.02) = 0.008% QD1 ILE 29 - HN LYS+ 117 13.89 +/- 4.21 2.051% * 0.0723% (0.05 0.02 0.02) = 0.006% QG1 VAL 80 - HN LYS+ 117 12.37 +/- 2.78 2.005% * 0.0564% (0.04 0.02 0.02) = 0.005% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 365 (1.78, 8.17, 122.42 ppm): 15 chemical-shift based assignments, quality = 0.235, support = 3.75, residual support = 24.8: * O HB3 PRO 116 - HN LYS+ 117 3.35 +/- 0.80 30.003% * 39.4604% (0.27 10.0 4.01 9.71) = 40.026% kept O HB2 LYS+ 117 - HN LYS+ 117 3.10 +/- 0.59 33.686% * 31.5974% (0.22 10.0 3.57 34.80) = 35.985% kept O HB3 LYS+ 117 - HN LYS+ 117 3.46 +/- 0.43 24.756% * 28.6541% (0.20 10.0 3.60 34.80) = 23.981% kept HG2 PRO 31 - HN LYS+ 117 14.51 +/- 4.26 1.645% * 0.0394% (0.27 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN LYS+ 117 10.78 +/- 1.52 1.328% * 0.0316% (0.22 1.0 0.02 0.02) = 0.001% HB VAL 94 - HN LYS+ 117 13.13 +/- 3.47 3.781% * 0.0069% (0.05 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN LYS+ 117 21.97 +/- 6.03 0.708% * 0.0302% (0.21 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN LYS+ 117 14.84 +/- 5.42 0.685% * 0.0302% (0.21 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN LYS+ 117 12.22 +/- 4.60 1.603% * 0.0098% (0.07 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN LYS+ 117 17.56 +/- 3.64 0.432% * 0.0302% (0.21 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN LYS+ 117 23.52 +/- 5.98 0.282% * 0.0330% (0.23 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 22.76 +/- 4.42 0.198% * 0.0373% (0.26 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 18.79 +/- 4.67 0.223% * 0.0239% (0.17 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 15.58 +/- 3.35 0.446% * 0.0078% (0.05 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN LYS+ 117 23.29 +/- 5.90 0.225% * 0.0078% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.37 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 = 0.763, support = 2.13, residual support = 5.02: HG LEU 74 - HN CYS 121 12.68 +/- 4.71 12.129% * 35.4614% (0.91 2.37 5.44) = 37.879% kept HB2 LEU 74 - HN CYS 121 12.15 +/- 5.06 12.655% * 28.1659% (0.86 2.00 5.44) = 31.392% kept HB2 LEU 74 - HN VAL 122 13.03 +/- 5.73 12.652% * 13.4249% (0.47 1.74 4.34) = 14.958% kept HG LEU 74 - HN VAL 122 13.58 +/- 5.10 7.854% * 20.1248% (0.50 2.46 4.34) = 13.920% kept HB ILE 68 - HN VAL 122 17.70 +/- 6.25 8.184% * 0.9580% (0.19 0.31 0.02) = 0.690% kept QG2 THR 106 - HN CYS 121 12.76 +/- 5.47 17.569% * 0.2988% (0.91 0.02 0.02) = 0.462% kept HB ILE 68 - HN CYS 121 17.13 +/- 5.42 6.305% * 0.5442% (0.35 0.10 0.02) = 0.302% kept HB3 LYS+ 66 - HN CYS 121 19.67 +/- 6.87 5.798% * 0.2734% (0.83 0.02 0.02) = 0.140% kept QG2 THR 106 - HN VAL 122 13.99 +/- 5.01 6.592% * 0.1635% (0.50 0.02 0.02) = 0.095% HB3 LYS+ 66 - HN VAL 122 19.98 +/- 7.50 6.068% * 0.1496% (0.46 0.02 0.02) = 0.080% HG3 PRO 59 - HN CYS 121 23.58 +/- 6.05 2.205% * 0.2814% (0.86 0.02 0.02) = 0.055% HG3 PRO 59 - HN VAL 122 24.26 +/- 6.15 1.989% * 0.1540% (0.47 0.02 0.02) = 0.027% Distance limit 4.62 A violated in 7 structures by 2.33 A, kept. Peak 367 (3.93, 8.07, 122.54 ppm): 22 chemical-shift based assignments, quality = 0.715, support = 2.7, residual support = 22.0: O HB3 CYS 121 - HN CYS 121 3.49 +/- 0.52 18.803% * 51.6005% (0.93 10.0 2.48 16.78) = 48.784% kept O HA VAL 122 - HN VAL 122 2.89 +/- 0.04 30.018% * 27.3099% (0.49 10.0 2.81 31.55) = 41.218% kept * HB3 CYS 121 - HN VAL 122 3.33 +/- 0.93 24.403% * 5.2830% (0.51 1.0 3.74 8.65) = 6.482% kept HA VAL 122 - HN CYS 121 5.03 +/- 0.41 6.236% * 6.9485% (0.90 1.0 2.78 8.65) = 2.178% kept HA LEU 74 - HN VAL 122 12.95 +/- 5.83 6.655% * 2.6271% (0.50 1.0 1.87 4.34) = 0.879% kept HA LEU 74 - HN CYS 121 12.42 +/- 4.83 1.431% * 5.1453% (0.92 1.0 2.01 5.44) = 0.370% kept HB3 SER 77 - HN VAL 122 14.99 +/- 6.67 2.127% * 0.6953% (0.35 1.0 0.71 0.02) = 0.074% HA ASN 89 - HN CYS 121 13.20 +/- 2.89 1.053% * 0.0496% (0.89 1.0 0.02 0.02) = 0.003% HB3 SER 77 - HN CYS 121 15.16 +/- 5.86 1.064% * 0.0360% (0.65 1.0 0.02 0.02) = 0.002% HB THR 96 - HN CYS 121 17.20 +/- 5.66 0.549% * 0.0499% (0.90 1.0 0.02 0.02) = 0.001% HB THR 96 - HN VAL 122 17.33 +/- 6.73 1.002% * 0.0273% (0.49 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN CYS 121 19.54 +/- 5.95 0.490% * 0.0469% (0.84 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN CYS 121 13.41 +/- 3.39 0.809% * 0.0252% (0.45 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN CYS 121 15.71 +/- 5.97 0.822% * 0.0213% (0.38 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN VAL 122 15.45 +/- 6.75 1.419% * 0.0116% (0.21 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN VAL 122 19.91 +/- 6.87 0.617% * 0.0256% (0.46 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 122 14.70 +/- 3.40 0.528% * 0.0271% (0.49 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN VAL 122 15.60 +/- 3.98 0.699% * 0.0138% (0.25 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 16.23 +/- 4.70 0.377% * 0.0252% (0.45 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 16.38 +/- 5.92 0.609% * 0.0138% (0.25 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 20.09 +/- 4.25 0.165% * 0.0111% (0.20 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 20.77 +/- 4.70 0.125% * 0.0061% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.42, 8.07, 122.54 ppm): 18 chemical-shift based assignments, quality = 0.798, support = 2.95, residual support = 14.3: * O HA CYS 121 - HN CYS 121 2.51 +/- 0.30 49.184% * 64.2507% (0.93 10.0 2.75 16.78) = 69.170% kept O HA CYS 121 - HN VAL 122 2.72 +/- 0.42 40.050% * 35.1577% (0.51 10.0 3.38 8.65) = 30.821% kept HA HIS+ 14 - HN CYS 121 21.10 +/- 7.19 2.022% * 0.0594% (0.86 1.0 0.02 0.02) = 0.003% HA VAL 73 - HN CYS 121 13.02 +/- 4.56 0.963% * 0.0563% (0.81 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN VAL 122 13.54 +/- 5.60 1.362% * 0.0308% (0.44 1.0 0.02 0.02) = 0.001% HA HIS+ 14 - HN VAL 122 21.63 +/- 7.27 1.240% * 0.0325% (0.47 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 121 13.20 +/- 2.89 0.775% * 0.0458% (0.66 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN CYS 121 19.60 +/- 6.55 0.477% * 0.0644% (0.93 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN VAL 122 19.90 +/- 7.11 0.482% * 0.0352% (0.51 1.0 0.02 0.02) = 0.000% HA SER 88 - HN CYS 121 13.20 +/- 3.13 1.153% * 0.0127% (0.18 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 14.70 +/- 3.40 0.544% * 0.0251% (0.36 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN CYS 121 16.29 +/- 4.17 0.304% * 0.0442% (0.64 1.0 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 20.33 +/- 4.10 0.143% * 0.0578% (0.83 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN VAL 122 18.19 +/- 5.03 0.275% * 0.0242% (0.35 1.0 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 20.70 +/- 4.24 0.137% * 0.0417% (0.60 1.0 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 21.21 +/- 4.52 0.152% * 0.0316% (0.46 1.0 0.02 0.02) = 0.000% HA SER 88 - HN VAL 122 15.01 +/- 3.48 0.586% * 0.0070% (0.10 1.0 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 21.56 +/- 4.61 0.152% * 0.0228% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 369 (1.95, 8.07, 122.54 ppm): 24 chemical-shift based assignments, quality = 0.437, support = 2.81, residual support = 30.4: O HB VAL 122 - HN VAL 122 2.68 +/- 0.55 55.276% * 70.3027% (0.42 10.0 2.84 31.55) = 95.452% kept HB VAL 122 - HN CYS 121 5.77 +/- 0.78 6.972% * 17.6837% (0.78 1.0 2.75 8.65) = 3.029% kept HB2 GLU- 75 - HN VAL 122 14.00 +/- 6.67 10.896% * 3.7056% (0.44 1.0 1.02 0.33) = 0.992% kept HB2 GLU- 75 - HN CYS 121 14.06 +/- 5.60 2.940% * 6.7325% (0.81 1.0 1.01 0.17) = 0.486% kept HG3 PRO 116 - HN CYS 121 11.51 +/- 2.61 1.644% * 0.1420% (0.86 1.0 0.02 0.02) = 0.006% HB VAL 13 - HN CYS 121 21.13 +/- 6.79 1.229% * 0.1379% (0.83 1.0 0.02 0.02) = 0.004% HB2 PRO 116 - HN CYS 121 10.62 +/- 2.25 1.633% * 0.0871% (0.53 1.0 0.02 0.02) = 0.003% HG3 PRO 31 - HN CYS 121 16.57 +/- 5.21 0.922% * 0.1525% (0.92 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN VAL 122 17.03 +/- 4.36 2.166% * 0.0544% (0.33 1.0 0.02 0.02) = 0.003% HG3 PRO 31 - HN VAL 122 17.46 +/- 5.48 1.366% * 0.0834% (0.50 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN CYS 121 15.15 +/- 3.57 1.041% * 0.0995% (0.60 1.0 0.02 0.02) = 0.003% HB3 PRO 35 - HN CYS 121 24.22 +/- 7.57 3.234% * 0.0304% (0.18 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN CYS 121 16.16 +/- 4.28 0.725% * 0.1232% (0.74 1.0 0.02 0.02) = 0.002% HG3 PRO 104 - HN CYS 121 12.87 +/- 3.24 1.782% * 0.0475% (0.29 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN VAL 122 13.72 +/- 3.04 0.892% * 0.0777% (0.47 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN CYS 121 23.65 +/- 7.09 0.406% * 0.1508% (0.91 1.0 0.02 0.02) = 0.002% HB VAL 13 - HN VAL 122 21.78 +/- 6.84 0.772% * 0.0755% (0.46 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN VAL 122 12.86 +/- 2.88 1.118% * 0.0477% (0.29 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN VAL 122 24.66 +/- 7.96 2.262% * 0.0167% (0.10 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 122 18.01 +/- 4.54 0.499% * 0.0674% (0.41 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 14.13 +/- 3.74 1.257% * 0.0260% (0.16 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN VAL 122 24.10 +/- 7.18 0.339% * 0.0825% (0.50 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN CYS 121 19.06 +/- 4.01 0.362% * 0.0475% (0.29 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 19.89 +/- 4.01 0.267% * 0.0260% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.28 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 Reference assignment not found: HN VAL 122 - HN CYS 121 Peak 371 (2.36, 8.07, 122.54 ppm): 10 chemical-shift based assignments, quality = 0.828, support = 2.64, residual support = 16.2: O HB2 CYS 121 - HN CYS 121 3.30 +/- 0.53 51.722% * 90.2419% (0.86 10.0 2.54 16.78) = 92.354% kept HB2 CYS 121 - HN VAL 122 3.71 +/- 0.82 40.906% * 9.4417% (0.47 1.0 3.82 8.65) = 7.642% kept HB2 LYS+ 78 - HN CYS 121 15.41 +/- 6.04 4.018% * 0.0244% (0.23 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN CYS 121 21.35 +/- 6.02 0.502% * 0.0616% (0.59 1.0 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN VAL 122 15.51 +/- 6.42 1.790% * 0.0133% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 22.08 +/- 4.84 0.220% * 0.0710% (0.67 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 22.02 +/- 6.05 0.372% * 0.0337% (0.32 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 22.71 +/- 5.09 0.201% * 0.0388% (0.37 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN CYS 121 26.19 +/- 4.94 0.128% * 0.0476% (0.45 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN VAL 122 26.88 +/- 5.66 0.141% * 0.0260% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 372 (0.87, 8.07, 122.54 ppm): 30 chemical-shift based assignments, quality = 0.477, support = 3.12, residual support = 27.8: * QG2 VAL 122 - HN VAL 122 3.11 +/- 0.70 22.896% * 19.7648% (0.51 3.27 31.55) = 43.749% kept QG1 VAL 122 - HN VAL 122 2.61 +/- 0.66 30.723% * 13.5645% (0.35 3.27 31.55) = 40.288% kept QG2 VAL 122 - HN CYS 121 5.69 +/- 0.66 2.822% * 25.9616% (0.93 2.35 8.65) = 7.082% kept QG1 VAL 122 - HN CYS 121 5.30 +/- 0.95 3.482% * 18.2895% (0.64 2.41 8.65) = 6.157% kept HG LEU 74 - HN CYS 121 12.68 +/- 4.71 1.361% * 12.6397% (0.45 2.37 5.44) = 1.663% kept HG LEU 74 - HN VAL 122 13.58 +/- 5.10 0.971% * 7.1732% (0.25 2.46 4.34) = 0.674% kept QG2 ILE 100 - HN CYS 121 13.02 +/- 5.52 5.028% * 0.1917% (0.81 0.02 0.02) = 0.093% QG1 VAL 40 - HN CYS 121 18.15 +/- 7.11 2.294% * 0.1982% (0.83 0.02 0.02) = 0.044% QG2 VAL 105 - HN CYS 121 12.04 +/- 3.75 0.901% * 0.4924% (0.18 0.23 0.02) = 0.043% HG3 LYS+ 117 - HN CYS 121 10.96 +/- 2.67 5.432% * 0.0682% (0.29 0.02 0.02) = 0.036% QG1 VAL 40 - HN VAL 122 18.59 +/- 7.44 2.566% * 0.1085% (0.46 0.02 0.02) = 0.027% HB ILE 101 - HN CYS 121 13.56 +/- 5.88 2.190% * 0.0991% (0.42 0.02 0.02) = 0.021% QG1 VAL 80 - HN CYS 121 10.72 +/- 4.23 1.834% * 0.1163% (0.49 0.02 0.02) = 0.021% HB ILE 101 - HN VAL 122 14.46 +/- 5.95 3.674% * 0.0542% (0.23 0.02 0.02) = 0.019% QG1 VAL 80 - HN VAL 122 10.87 +/- 4.93 2.503% * 0.0636% (0.27 0.02 0.02) = 0.015% QG2 ILE 100 - HN VAL 122 13.78 +/- 5.37 1.017% * 0.1049% (0.44 0.02 0.02) = 0.010% HG2 LYS+ 117 - HN CYS 121 11.06 +/- 2.52 1.922% * 0.0437% (0.18 0.02 0.02) = 0.008% QG2 VAL 125 - HN VAL 122 9.76 +/- 1.39 0.736% * 0.1049% (0.44 0.02 0.02) = 0.007% QG2 VAL 47 - HN VAL 122 17.05 +/- 4.70 0.687% * 0.1010% (0.42 0.02 0.02) = 0.007% QG2 VAL 125 - HN CYS 121 11.74 +/- 1.22 0.361% * 0.1917% (0.81 0.02 0.02) = 0.007% QG2 VAL 47 - HN CYS 121 16.52 +/- 4.23 0.332% * 0.1846% (0.78 0.02 0.02) = 0.006% QD1 LEU 90 - HN CYS 121 12.74 +/- 2.61 0.297% * 0.1846% (0.78 0.02 0.02) = 0.005% HG3 LYS+ 117 - HN VAL 122 13.05 +/- 2.96 1.234% * 0.0373% (0.16 0.02 0.02) = 0.004% HG2 LYS+ 117 - HN VAL 122 13.11 +/- 3.00 1.427% * 0.0239% (0.10 0.02 0.02) = 0.003% QG2 VAL 13 - HN CYS 121 17.03 +/- 6.09 0.919% * 0.0341% (0.14 0.02 0.02) = 0.003% QD1 LEU 90 - HN VAL 122 13.99 +/- 3.34 0.254% * 0.1010% (0.42 0.02 0.02) = 0.002% QG1 VAL 47 - HN CYS 121 16.73 +/- 4.53 0.386% * 0.0387% (0.16 0.02 0.02) = 0.001% QG2 VAL 13 - HN VAL 122 17.60 +/- 6.19 0.680% * 0.0187% (0.08 0.02 0.02) = 0.001% QG1 VAL 47 - HN VAL 122 17.29 +/- 5.03 0.599% * 0.0212% (0.09 0.02 0.02) = 0.001% QG2 VAL 105 - HN VAL 122 13.36 +/- 3.70 0.472% * 0.0239% (0.10 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.79, 8.20, 122.46 ppm): 15 chemical-shift based assignments, quality = 0.913, support = 3.72, residual support = 27.4: * O HB2 LYS+ 117 - HN LYS+ 117 3.10 +/- 0.59 30.645% * 34.9711% (0.98 10.0 3.57 34.80) = 40.039% kept O HB3 LYS+ 117 - HN LYS+ 117 3.46 +/- 0.43 22.891% * 34.6616% (0.97 10.0 3.60 34.80) = 29.644% kept O HB3 PRO 116 - HN LYS+ 117 3.35 +/- 0.80 28.114% * 28.0027% (0.78 10.0 4.01 9.71) = 29.414% kept HD3 LYS+ 117 - HN LYS+ 117 4.84 +/- 0.81 11.437% * 2.0994% (0.24 1.0 4.82 34.80) = 0.897% kept HG2 PRO 31 - HN LYS+ 117 14.51 +/- 4.26 1.622% * 0.0292% (0.82 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN LYS+ 117 10.78 +/- 1.52 1.200% * 0.0350% (0.98 1.0 0.02 0.02) = 0.002% HB3 LYS+ 108 - HN LYS+ 117 17.56 +/- 3.64 0.394% * 0.0349% (0.98 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 117 14.92 +/- 4.07 0.705% * 0.0144% (0.40 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN LYS+ 117 23.52 +/- 5.98 0.275% * 0.0349% (0.98 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 21.97 +/- 6.03 0.634% * 0.0131% (0.37 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 14.84 +/- 5.42 0.633% * 0.0131% (0.37 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 15.58 +/- 3.35 0.409% * 0.0184% (0.52 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 18.79 +/- 4.67 0.199% * 0.0331% (0.93 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 22.76 +/- 4.42 0.182% * 0.0331% (0.93 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 117 13.82 +/- 3.32 0.660% * 0.0061% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 374 (0.85, 8.20, 122.46 ppm): 13 chemical-shift based assignments, quality = 0.957, support = 3.56, residual support = 34.4: * HG3 LYS+ 117 - HN LYS+ 117 4.16 +/- 0.60 26.226% * 47.7810% (0.98 3.60 34.80) = 54.065% kept HG2 LYS+ 117 - HN LYS+ 117 4.46 +/- 0.65 22.495% * 46.1120% (0.95 3.60 34.80) = 44.753% kept HG LEU 74 - HN LYS+ 117 11.97 +/- 4.63 4.394% * 3.6036% (0.41 0.65 0.02) = 0.683% kept QD1 LEU 90 - HN LYS+ 117 10.72 +/- 2.91 4.103% * 1.3157% (0.63 0.15 0.02) = 0.233% kept QG2 VAL 13 - HN LYS+ 117 15.69 +/- 5.71 7.564% * 0.2451% (0.90 0.02 0.02) = 0.080% QG2 ILE 100 - HN LYS+ 117 12.09 +/- 5.93 9.491% * 0.1611% (0.59 0.02 0.02) = 0.066% HB ILE 101 - HN LYS+ 117 13.40 +/- 5.16 4.093% * 0.2563% (0.95 0.02 0.02) = 0.045% QG1 VAL 13 - HN LYS+ 117 15.91 +/- 5.22 3.532% * 0.1191% (0.44 0.02 0.02) = 0.018% QG2 VAL 122 - HN LYS+ 117 11.56 +/- 2.77 3.636% * 0.0820% (0.30 0.02 0.02) = 0.013% QD1 ILE 29 - HN LYS+ 117 13.89 +/- 4.21 1.966% * 0.1503% (0.55 0.02 0.02) = 0.013% QG1 VAL 94 - HN LYS+ 117 10.67 +/- 2.56 4.592% * 0.0591% (0.22 0.02 0.02) = 0.012% HG2 LYS+ 113 - HN LYS+ 117 10.53 +/- 2.07 3.541% * 0.0738% (0.27 0.02 0.02) = 0.011% HG3 LYS+ 113 - HN LYS+ 117 10.53 +/- 2.33 4.368% * 0.0410% (0.15 0.02 0.02) = 0.008% Distance limit 5.06 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 = 0.707, support = 1.09, residual support = 0.825: HB2 LYS+ 20 - HN LYS+ 117 12.83 +/- 5.07 7.623% * 37.9651% (0.82 1.97 1.29) = 30.121% kept HB3 LYS+ 20 - HN LYS+ 117 12.85 +/- 5.41 9.789% * 15.7200% (0.98 0.68 1.29) = 16.016% kept HG LEU 74 - HN LYS+ 117 11.97 +/- 4.63 13.787% * 7.5564% (0.50 0.65 0.02) = 10.842% kept QG2 THR 39 - HN LYS+ 117 15.29 +/- 6.49 14.867% * 6.6403% (0.88 0.32 0.02) = 10.274% kept QB ALA 91 - HN LYS+ 117 11.10 +/- 2.45 14.001% * 6.2131% (0.78 0.34 0.02) = 9.054% kept HD3 LYS+ 20 - HN LYS+ 117 13.26 +/- 5.34 9.221% * 9.1817% (0.30 1.29 1.29) = 8.812% kept HG3 LYS+ 20 - HN LYS+ 117 13.01 +/- 5.50 8.828% * 9.3419% (0.30 1.31 1.29) = 8.583% kept HG13 ILE 19 - HN LYS+ 117 14.02 +/- 4.21 8.470% * 6.6448% (0.55 0.51 0.02) = 5.858% kept HG3 ARG+ 22 - HN LYS+ 117 15.26 +/- 6.79 10.698% * 0.2797% (0.59 0.02 0.02) = 0.311% kept HG2 LYS+ 78 - HN LYS+ 117 19.48 +/- 3.94 2.716% * 0.4571% (0.97 0.02 0.02) = 0.129% kept Distance limit 5.50 A violated in 4 structures by 1.01 A, kept. Peak 377 (4.78, 8.20, 122.46 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.36, residual support = 9.6: * O HA PRO 116 - HN LYS+ 117 2.67 +/- 0.49 76.123% * 95.1177% (0.98 10.0 2.37 9.71) = 98.926% kept HA ASP- 115 - HN LYS+ 117 5.74 +/- 0.98 16.789% * 4.6604% (0.95 1.0 1.02 0.02) = 1.069% kept HA LYS+ 113 - HN LYS+ 117 10.16 +/- 1.38 2.202% * 0.0878% (0.90 1.0 0.02 0.02) = 0.003% HA ASN 15 - HN LYS+ 117 18.26 +/- 5.38 0.870% * 0.0949% (0.98 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 117 10.81 +/- 2.06 3.189% * 0.0245% (0.25 1.0 0.02 0.02) = 0.001% HA VAL 40 - HN LYS+ 117 18.14 +/- 5.69 0.826% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.36, 8.20, 122.46 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 3.6, residual support = 34.8: O HA LYS+ 117 - HN LYS+ 117 2.62 +/- 0.28 74.707% * 99.0107% (0.98 10.0 3.60 34.80) = 99.978% kept HA ALA 37 - HN LYS+ 117 21.43 +/- 8.71 14.145% * 0.0561% (0.55 1.0 0.02 0.02) = 0.011% HA THR 38 - HN LYS+ 117 19.93 +/- 7.46 1.916% * 0.0757% (0.75 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN LYS+ 117 10.81 +/- 2.06 1.637% * 0.0780% (0.77 1.0 0.02 0.02) = 0.002% HA MET 1 - HN LYS+ 117 25.84 +/- 7.55 1.034% * 0.0971% (0.96 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 117 13.42 +/- 2.93 0.987% * 0.0988% (0.98 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN LYS+ 117 16.67 +/- 5.37 0.859% * 0.0914% (0.90 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN LYS+ 117 16.61 +/- 5.46 0.785% * 0.0971% (0.96 1.0 0.02 0.02) = 0.001% HA HIS+ 3 - HN LYS+ 117 23.50 +/- 5.46 0.642% * 0.0827% (0.82 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN LYS+ 117 13.95 +/- 3.25 1.444% * 0.0338% (0.33 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN LYS+ 117 21.58 +/- 5.92 0.586% * 0.0521% (0.52 1.0 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN LYS+ 117 23.43 +/- 4.76 0.239% * 0.0914% (0.90 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 117 20.73 +/- 4.76 0.310% * 0.0641% (0.63 1.0 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 20.77 +/- 4.29 0.374% * 0.0407% (0.40 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 117 19.85 +/- 4.41 0.334% * 0.0306% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.78 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 = 4.25, residual support = 25.6: * O HB VAL 40 - HN VAL 40 3.09 +/- 0.50 91.729% * 99.8273% (0.94 10.0 4.25 25.56) = 99.997% kept HG3 PRO 35 - HN VAL 40 11.57 +/- 2.12 2.857% * 0.0434% (0.41 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 40 17.43 +/- 2.46 0.840% * 0.0888% (0.83 1.0 0.02 0.02) = 0.001% HG3 GLU- 45 - HN VAL 40 9.86 +/- 1.60 4.257% * 0.0143% (0.13 1.0 0.02 0.02) = 0.001% HB3 LYS+ 81 - HN VAL 40 25.76 +/- 4.92 0.317% * 0.0263% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.22 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 = 3.44, residual support = 25.5: * QG1 VAL 40 - HN VAL 40 2.18 +/- 0.55 69.384% * 95.4976% (0.99 3.45 25.56) = 99.884% kept QG2 VAL 87 - HN VAL 40 16.44 +/- 5.72 10.372% * 0.1540% (0.27 0.02 0.02) = 0.024% QD1 LEU 90 - HN VAL 40 15.45 +/- 4.22 3.916% * 0.3135% (0.56 0.02 0.02) = 0.019% QG2 VAL 47 - HN VAL 40 10.50 +/- 2.51 1.684% * 0.5489% (0.98 0.02 0.02) = 0.014% QG2 VAL 122 - HN VAL 40 19.11 +/- 7.30 1.470% * 0.4967% (0.89 0.02 0.02) = 0.011% QG1 VAL 122 - HN VAL 40 18.93 +/- 7.32 1.364% * 0.5112% (0.91 0.02 0.02) = 0.011% QG1 VAL 47 - HN VAL 40 9.97 +/- 2.30 2.667% * 0.2079% (0.37 0.02 0.02) = 0.008% QD1 LEU 67 - HN VAL 40 7.74 +/- 2.09 2.544% * 0.1709% (0.31 0.02 0.02) = 0.007% QG2 VAL 105 - HN VAL 40 15.26 +/- 2.72 1.846% * 0.2277% (0.41 0.02 0.02) = 0.006% HG13 ILE 68 - HN VAL 40 9.29 +/- 1.81 2.504% * 0.1381% (0.25 0.02 0.02) = 0.005% QG2 ILE 100 - HN VAL 40 14.35 +/- 3.95 0.919% * 0.3359% (0.60 0.02 0.02) = 0.005% QG2 VAL 125 - HN VAL 40 20.64 +/- 7.06 0.363% * 0.5526% (0.99 0.02 0.02) = 0.003% QG1 VAL 80 - HN VAL 40 18.87 +/- 4.47 0.348% * 0.4435% (0.79 0.02 0.02) = 0.002% HG LEU 74 - HN VAL 40 16.29 +/- 2.36 0.338% * 0.2782% (0.50 0.02 0.02) = 0.001% HB ILE 101 - HN VAL 40 17.74 +/- 3.49 0.280% * 0.1233% (0.22 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.73, 8.71, 122.58 ppm): 7 chemical-shift based assignments, quality = 0.275, support = 4.34, residual support = 25.6: * O HA VAL 40 - HN VAL 40 2.78 +/- 0.05 88.980% * 98.7923% (0.27 10.0 4.34 25.56) = 99.972% kept HA PRO 31 - HN VAL 40 11.14 +/- 3.29 3.397% * 0.3280% (0.91 1.0 0.02 0.02) = 0.013% HA HIS+ 7 - HN VAL 40 20.45 +/- 6.48 1.842% * 0.2968% (0.83 1.0 0.02 0.02) = 0.006% HA MET 118 - HN VAL 40 20.57 +/- 7.94 3.171% * 0.1212% (0.34 1.0 0.02 0.02) = 0.004% HA2 GLY 30 - HN VAL 40 13.52 +/- 2.95 1.331% * 0.2299% (0.64 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN VAL 40 16.69 +/- 3.62 0.767% * 0.1107% (0.31 1.0 0.02 0.02) = 0.001% HA HIS+ 5 - HN VAL 40 21.93 +/- 5.71 0.512% * 0.1212% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 4.21 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 = 1.04, residual support = 2.07: * O HA THR 39 - HN VAL 40 2.74 +/- 0.50 84.561% * 99.3628% (0.99 10.0 1.04 2.07) = 99.974% kept HB2 SER 69 - HN VAL 40 8.82 +/- 3.41 10.168% * 0.1802% (0.94 1.0 0.02 0.02) = 0.022% HA VAL 62 - HN VAL 40 13.03 +/- 2.41 1.490% * 0.1155% (0.60 1.0 0.02 0.02) = 0.002% HB THR 79 - HN VAL 40 25.14 +/- 4.54 0.462% * 0.1758% (0.91 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 40 16.69 +/- 3.62 0.963% * 0.0683% (0.35 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN VAL 40 13.98 +/- 2.10 1.319% * 0.0306% (0.16 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 40 22.25 +/- 4.51 0.552% * 0.0334% (0.17 1.0 0.02 0.02) = 0.000% HB3 TRP 51 - HN VAL 40 18.90 +/- 3.30 0.485% * 0.0334% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.16, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 3.99, residual support = 22.5: * T HN SER 41 - HN VAL 40 2.68 +/- 0.15 93.561% * 99.8306% (0.99 10.00 3.99 22.48) = 99.997% kept HN LYS+ 120 - HN VAL 40 21.72 +/- 7.49 2.478% * 0.0606% (0.60 1.00 0.02 0.02) = 0.002% HN ASN 119 - HN VAL 40 20.74 +/- 7.96 2.424% * 0.0249% (0.25 1.00 0.02 0.02) = 0.001% HN ALA 33 - HN VAL 40 11.91 +/- 1.85 1.282% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HN SER 77 - HN VAL 40 21.75 +/- 3.15 0.256% * 0.0686% (0.68 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 385 (0.71, 8.71, 122.58 ppm): 14 chemical-shift based assignments, quality = 0.707, support = 4.04, residual support = 24.7: * QG2 VAL 40 - HN VAL 40 2.78 +/- 0.68 60.516% * 67.2478% (0.72 4.15 25.56) = 96.372% kept QD1 LEU 9 - HN VAL 40 14.02 +/- 7.23 8.475% * 10.3385% (0.31 1.50 2.48) = 2.075% kept HB2 LEU 9 - HN VAL 40 17.97 +/- 7.89 2.837% * 12.3292% (0.76 0.72 2.48) = 0.828% kept QD2 LEU 9 - HN VAL 40 14.81 +/- 6.74 3.158% * 7.8527% (0.48 0.72 2.48) = 0.587% kept HG LEU 67 - HN VAL 40 9.50 +/- 2.42 8.323% * 0.3243% (0.72 0.02 0.02) = 0.064% QD1 ILE 68 - HN VAL 40 8.35 +/- 1.62 3.336% * 0.2174% (0.48 0.02 0.02) = 0.017% QG2 ILE 48 - HN VAL 40 10.95 +/- 1.46 1.533% * 0.4466% (0.99 0.02 0.02) = 0.016% QD1 ILE 19 - HN VAL 40 8.67 +/- 1.51 5.009% * 0.1242% (0.27 0.02 0.02) = 0.015% QG2 ILE 101 - HN VAL 40 15.14 +/- 2.80 1.031% * 0.4378% (0.97 0.02 0.02) = 0.011% HG12 ILE 19 - HN VAL 40 10.81 +/- 1.88 2.440% * 0.0884% (0.20 0.02 0.02) = 0.005% HG2 PRO 59 - HN VAL 40 18.11 +/- 3.44 0.504% * 0.3413% (0.76 0.02 0.02) = 0.004% QG2 VAL 94 - HN VAL 40 12.31 +/- 2.25 1.456% * 0.0994% (0.22 0.02 0.02) = 0.003% HG3 LYS+ 66 - HN VAL 40 13.53 +/- 2.22 0.902% * 0.0884% (0.20 0.02 0.02) = 0.002% HG LEU 74 - HN VAL 40 16.29 +/- 2.36 0.481% * 0.0640% (0.14 0.02 0.02) = 0.001% Distance limit 4.77 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 14.82 +/- 3.66 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 5.14 A violated in 20 structures by 9.68 A, eliminated. Peak unassigned. Peak 387 (8.25, 8.27, 122.56 ppm): 1 diagonal assignment: HN HIS+ 7 - HN HIS+ 7 (0.61) kept Reference assignment not found: HN HIS+ 8 - HN HIS+ 7 Peak 388 (4.83, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.604, support = 0.02, residual support = 0.02: HA MET 97 - HN HIS+ 7 19.92 +/- 6.15 40.763% * 56.6162% (0.76 0.02 0.02) = 65.539% kept HA GLU- 107 - HN HIS+ 7 25.73 +/- 7.26 23.771% * 27.8041% (0.38 0.02 0.02) = 18.770% kept HA ASN 89 - HN HIS+ 7 20.70 +/- 4.53 35.465% * 15.5797% (0.21 0.02 0.02) = 15.691% kept Distance limit 4.60 A violated in 20 structures by 11.22 A, eliminated. Peak unassigned. Peak 389 (4.74, 8.27, 122.56 ppm): 7 chemical-shift based assignments, quality = 0.987, support = 0.998, residual support = 1.94: * O HA HIS+ 7 - HN HIS+ 7 2.66 +/- 0.24 80.602% * 95.0371% (0.99 10.0 1.00 1.95) = 99.032% kept HA HIS+ 5 - HN HIS+ 7 5.17 +/- 1.04 16.634% * 4.4837% (0.61 1.0 0.77 0.02) = 0.964% kept HA VAL 40 - HN HIS+ 7 20.05 +/- 5.48 0.995% * 0.1009% (0.53 1.0 0.02 0.02) = 0.001% HA PRO 31 - HN HIS+ 7 17.77 +/- 4.42 0.480% * 0.1317% (0.69 1.0 0.02 0.02) = 0.001% HA2 GLY 30 - HN HIS+ 7 17.19 +/- 4.79 0.634% * 0.0720% (0.38 1.0 0.02 0.02) = 0.001% HA MET 118 - HN HIS+ 7 24.80 +/- 6.58 0.336% * 0.1163% (0.61 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN HIS+ 7 20.70 +/- 4.53 0.318% * 0.0583% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 390 (8.42, 8.43, 122.24 ppm): 1 diagonal assignment: HN GLU- 75 - HN GLU- 75 (0.89) kept Reference assignment not found: HN LEU 74 - HN GLU- 75 Peak 391 (2.23, 8.43, 122.24 ppm): 26 chemical-shift based assignments, quality = 0.994, support = 3.98, residual support = 36.8: * HG3 GLU- 75 - HN GLU- 75 3.95 +/- 0.46 44.771% * 93.8259% (1.00 4.00 36.94) = 99.531% kept HB VAL 80 - HN GLU- 75 9.10 +/- 2.05 7.067% * 1.5929% (0.49 0.14 0.02) = 0.267% kept HG3 GLU- 18 - HN GLU- 75 12.62 +/- 3.06 5.817% * 0.3222% (0.69 0.02 0.02) = 0.044% HG3 GLU- 107 - HN GLU- 75 13.99 +/- 3.52 2.374% * 0.3035% (0.65 0.02 0.02) = 0.017% HG3 MET 118 - HN GLU- 75 15.36 +/- 4.61 1.727% * 0.3918% (0.83 0.02 0.02) = 0.016% HG3 GLU- 109 - HN LYS+ 113 10.33 +/- 3.02 8.561% * 0.0780% (0.17 0.02 0.02) = 0.016% HG3 GLU- 109 - HN GLU- 75 15.60 +/- 4.07 2.460% * 0.2283% (0.49 0.02 0.02) = 0.013% HG3 MET 126 - HN GLU- 75 17.22 +/- 8.07 2.897% * 0.1929% (0.41 0.02 0.02) = 0.013% HG2 GLU- 56 - HN GLU- 75 19.00 +/- 4.96 0.928% * 0.4069% (0.87 0.02 0.02) = 0.009% HA1 GLY 58 - HN GLU- 75 15.27 +/- 4.07 1.985% * 0.1807% (0.38 0.02 0.02) = 0.008% HB2 GLU- 50 - HN GLU- 75 16.73 +/- 3.58 1.220% * 0.2845% (0.61 0.02 0.02) = 0.008% HG3 MET 118 - HN LYS+ 113 13.35 +/- 2.93 2.423% * 0.1339% (0.28 0.02 0.02) = 0.008% HG3 GLU- 18 - HN LYS+ 113 15.84 +/- 6.20 2.829% * 0.1101% (0.23 0.02 0.02) = 0.007% HG3 GLU- 107 - HN LYS+ 113 15.04 +/- 3.30 2.509% * 0.1037% (0.22 0.02 0.02) = 0.006% HG3 GLU- 10 - HN GLU- 75 20.10 +/- 4.01 0.572% * 0.4207% (0.89 0.02 0.02) = 0.006% HB3 PRO 52 - HN GLU- 75 21.46 +/- 3.94 0.512% * 0.4331% (0.92 0.02 0.02) = 0.005% HG3 MET 126 - HN LYS+ 113 22.69 +/- 8.87 3.220% * 0.0659% (0.14 0.02 0.02) = 0.005% HG3 GLU- 75 - HN LYS+ 113 18.22 +/- 4.26 1.020% * 0.1603% (0.34 0.02 0.02) = 0.004% HG2 GLU- 56 - HN LYS+ 113 23.02 +/- 7.24 1.043% * 0.1390% (0.30 0.02 0.02) = 0.003% HB VAL 80 - HN LYS+ 113 17.30 +/- 3.99 1.717% * 0.0780% (0.17 0.02 0.02) = 0.003% HG3 GLU- 10 - HN LYS+ 113 24.40 +/- 6.47 0.780% * 0.1437% (0.31 0.02 0.02) = 0.003% HB3 PRO 52 - HN LYS+ 113 24.37 +/- 6.98 0.548% * 0.1479% (0.31 0.02 0.02) = 0.002% HB2 GLU- 50 - HN LYS+ 113 20.58 +/- 5.55 0.573% * 0.0972% (0.21 0.02 0.02) = 0.001% HG3 GLU- 54 - HN GLU- 75 19.24 +/- 4.55 0.722% * 0.0724% (0.15 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 113 20.67 +/- 5.22 0.668% * 0.0617% (0.13 0.02 0.02) = 0.001% HG3 GLU- 54 - HN LYS+ 113 23.35 +/- 8.68 1.058% * 0.0247% (0.05 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 392 (1.55, 8.43, 122.24 ppm): 24 chemical-shift based assignments, quality = 0.166, support = 4.32, residual support = 21.2: * HG LEU 74 - HN GLU- 75 3.74 +/- 0.72 40.194% * 46.5417% (0.14 4.95 24.80) = 85.464% kept QG2 THR 24 - HN LYS+ 113 15.27 +/- 5.94 8.112% * 15.1255% (0.34 0.65 0.23) = 5.605% kept HG LEU 17 - HN GLU- 75 13.15 +/- 4.51 5.904% * 19.3710% (0.37 0.75 0.02) = 5.225% kept HB3 LEU 90 - HN LYS+ 113 12.93 +/- 5.44 7.641% * 7.5155% (0.30 0.37 0.31) = 2.624% kept QG2 VAL 80 - HN GLU- 75 7.95 +/- 1.85 9.643% * 0.7792% (0.56 0.02 0.02) = 0.343% kept HB3 LEU 23 - HN LYS+ 113 16.51 +/- 6.29 7.051% * 0.4217% (0.31 0.02 0.02) = 0.136% kept HB3 LEU 90 - HN GLU- 75 12.63 +/- 3.26 2.477% * 1.1939% (0.87 0.02 0.02) = 0.135% kept HB3 LEU 9 - HN GLU- 75 19.24 +/- 5.42 1.226% * 1.1939% (0.87 0.02 0.02) = 0.067% QG2 THR 24 - HN GLU- 75 14.77 +/- 2.79 0.969% * 1.3642% (0.99 0.02 0.02) = 0.060% HB3 LEU 23 - HN GLU- 75 14.90 +/- 2.81 0.999% * 1.2344% (0.89 0.02 0.02) = 0.056% HG13 ILE 29 - HN GLU- 75 15.08 +/- 3.35 0.941% * 1.3020% (0.94 0.02 0.02) = 0.056% HD3 LYS+ 60 - HN GLU- 75 16.99 +/- 5.34 1.889% * 0.6171% (0.45 0.02 0.02) = 0.053% HB ILE 19 - HN GLU- 75 11.74 +/- 1.99 2.131% * 0.4695% (0.34 0.02 0.02) = 0.046% QG2 VAL 80 - HN LYS+ 113 13.86 +/- 3.48 2.857% * 0.2662% (0.19 0.02 0.02) = 0.035% HG3 LYS+ 60 - HN GLU- 75 17.35 +/- 5.29 1.356% * 0.4248% (0.31 0.02 0.02) = 0.026% HG13 ILE 29 - HN LYS+ 113 18.76 +/- 4.65 0.815% * 0.4448% (0.32 0.02 0.02) = 0.017% HG LEU 9 - HN GLU- 75 19.40 +/- 4.72 0.745% * 0.4248% (0.31 0.02 0.02) = 0.014% HG LEU 17 - HN LYS+ 113 16.20 +/- 5.77 1.668% * 0.1765% (0.13 0.02 0.02) = 0.013% HB ILE 19 - HN LYS+ 113 15.80 +/- 4.46 0.939% * 0.1604% (0.12 0.02 0.02) = 0.007% HB3 LEU 9 - HN LYS+ 113 24.21 +/- 6.36 0.284% * 0.4078% (0.30 0.02 0.02) = 0.005% HD3 LYS+ 60 - HN LYS+ 113 23.14 +/- 5.04 0.410% * 0.2108% (0.15 0.02 0.02) = 0.004% HG LEU 74 - HN LYS+ 113 14.77 +/- 3.06 1.100% * 0.0642% (0.05 0.02 0.02) = 0.003% HG3 LYS+ 60 - HN LYS+ 113 23.55 +/- 5.05 0.355% * 0.1451% (0.11 0.02 0.02) = 0.002% HG LEU 9 - HN LYS+ 113 24.54 +/- 6.50 0.293% * 0.1451% (0.11 0.02 0.02) = 0.002% Distance limit 4.56 A violated in 0 structures by 0.02 A, kept. Peak 393 (2.02, 8.43, 122.24 ppm): 34 chemical-shift based assignments, quality = 0.362, support = 4.32, residual support = 23.0: O HB2 PRO 112 - HN LYS+ 113 2.52 +/- 0.87 37.310% * 30.9598% (0.34 10.0 4.34 13.74) = 40.937% kept O HB3 GLU- 75 - HN GLU- 75 2.64 +/- 0.57 30.907% * 36.4381% (0.40 10.0 4.29 36.94) = 39.913% kept * O HB3 PRO 112 - HN LYS+ 113 3.38 +/- 0.66 17.278% * 31.2362% (0.34 10.0 4.34 13.74) = 19.127% kept HB2 GLU- 18 - HN GLU- 75 12.91 +/- 3.42 1.063% * 0.0820% (0.89 1.0 0.02 0.02) = 0.003% HG2 PRO 116 - HN GLU- 75 13.52 +/- 3.82 0.905% * 0.0912% (1.00 1.0 0.02 0.02) = 0.003% HB VAL 105 - HN GLU- 75 10.32 +/- 3.04 1.073% * 0.0764% (0.83 1.0 0.02 0.02) = 0.003% HG2 PRO 116 - HN LYS+ 113 7.64 +/- 1.42 1.586% * 0.0312% (0.34 1.0 0.02 0.02) = 0.002% HG2 PRO 86 - HN GLU- 75 11.67 +/- 2.95 0.590% * 0.0664% (0.72 1.0 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN LYS+ 113 21.01 +/- 6.49 1.213% * 0.0250% (0.27 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 75 12.64 +/- 3.00 0.344% * 0.0865% (0.94 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN LYS+ 113 12.16 +/- 3.94 0.998% * 0.0261% (0.28 1.0 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN GLU- 75 16.61 +/- 4.02 0.341% * 0.0732% (0.80 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 75 13.98 +/- 3.74 0.433% * 0.0555% (0.61 1.0 0.02 0.02) = 0.001% HB3 PRO 112 - HN GLU- 75 16.38 +/- 4.01 0.251% * 0.0914% (1.00 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN LYS+ 113 8.19 +/- 1.66 1.305% * 0.0140% (0.15 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HN GLU- 75 16.38 +/- 3.44 0.175% * 0.0906% (0.99 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 75 18.85 +/- 5.20 0.171% * 0.0865% (0.94 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN GLU- 75 16.66 +/- 3.35 0.168% * 0.0865% (0.94 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 75 11.44 +/- 2.66 0.605% * 0.0228% (0.25 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 113 15.52 +/- 6.34 0.464% * 0.0280% (0.31 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN LYS+ 113 10.71 +/- 3.71 0.570% * 0.0227% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 75 17.06 +/- 3.75 0.145% * 0.0699% (0.76 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 75 14.77 +/- 3.60 0.233% * 0.0410% (0.45 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 113 14.37 +/- 2.85 0.303% * 0.0189% (0.21 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 113 10.56 +/- 3.22 0.535% * 0.0078% (0.08 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 113 16.77 +/- 3.46 0.131% * 0.0295% (0.32 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 75 17.82 +/- 4.38 0.141% * 0.0228% (0.25 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 21.23 +/- 4.39 0.108% * 0.0295% (0.32 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 21.30 +/- 4.70 0.089% * 0.0239% (0.26 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 75 19.48 +/- 4.47 0.137% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 17.37 +/- 3.57 0.128% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 113 24.79 +/- 4.50 0.048% * 0.0295% (0.32 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 113 23.94 +/- 6.75 0.176% * 0.0042% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 22.23 +/- 4.39 0.076% * 0.0078% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.56 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 = 0.474, support = 4.59, residual support = 22.7: HG LEU 74 - HN GLU- 75 3.74 +/- 0.72 48.605% * 59.2678% (0.44 4.95 24.80) = 91.423% kept HD3 LYS+ 20 - HN GLU- 75 9.51 +/- 2.73 8.769% * 20.2730% (1.00 0.75 0.02) = 5.642% kept HB2 LYS+ 20 - HN GLU- 75 9.42 +/- 2.60 5.290% * 11.5407% (0.61 0.70 0.02) = 1.938% kept HB3 LYS+ 20 - HN GLU- 75 10.05 +/- 2.50 4.385% * 6.0215% (0.31 0.72 0.02) = 0.838% kept QB ALA 42 - HN GLU- 75 14.74 +/- 3.11 2.388% * 0.3934% (0.72 0.02 0.02) = 0.030% HG2 LYS+ 78 - HN GLU- 75 10.30 +/- 1.50 3.622% * 0.1848% (0.34 0.02 0.02) = 0.021% HD3 LYS+ 20 - HN LYS+ 113 15.49 +/- 4.24 3.224% * 0.1847% (0.34 0.02 0.02) = 0.019% QG2 THR 38 - HN GLU- 75 14.32 +/- 2.03 1.357% * 0.3505% (0.65 0.02 0.02) = 0.015% HB2 LYS+ 20 - HN LYS+ 113 14.83 +/- 4.25 3.437% * 0.1123% (0.21 0.02 0.02) = 0.012% QG2 THR 39 - HN GLU- 75 14.98 +/- 2.91 1.099% * 0.2851% (0.52 0.02 0.02) = 0.010% HG3 LYS+ 108 - HN GLU- 75 15.49 +/- 3.75 1.940% * 0.1351% (0.25 0.02 0.02) = 0.008% QB ALA 37 - HN GLU- 75 18.26 +/- 1.94 0.592% * 0.3505% (0.65 0.02 0.02) = 0.007% HB3 LYS+ 20 - HN LYS+ 113 14.83 +/- 4.29 3.504% * 0.0571% (0.11 0.02 0.02) = 0.006% HG3 LYS+ 108 - HN LYS+ 113 12.66 +/- 2.72 3.974% * 0.0462% (0.08 0.02 0.02) = 0.006% QG2 THR 39 - HN LYS+ 113 17.66 +/- 5.46 1.738% * 0.0974% (0.18 0.02 0.02) = 0.005% QG2 THR 38 - HN LYS+ 113 16.63 +/- 4.22 1.074% * 0.1197% (0.22 0.02 0.02) = 0.004% HD3 LYS+ 44 - HN GLU- 75 17.63 +/- 3.68 0.910% * 0.1351% (0.25 0.02 0.02) = 0.004% QB ALA 42 - HN LYS+ 113 17.83 +/- 4.15 0.891% * 0.1344% (0.25 0.02 0.02) = 0.004% HG LEU 74 - HN LYS+ 113 14.77 +/- 3.06 1.282% * 0.0818% (0.15 0.02 0.02) = 0.003% QB ALA 37 - HN LYS+ 113 20.43 +/- 5.33 0.712% * 0.1197% (0.22 0.02 0.02) = 0.003% HG2 LYS+ 78 - HN LYS+ 113 21.06 +/- 4.29 0.708% * 0.0631% (0.12 0.02 0.02) = 0.001% HD3 LYS+ 44 - HN LYS+ 113 22.45 +/- 4.68 0.500% * 0.0462% (0.08 0.02 0.02) = 0.001% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 395 (1.92, 8.43, 122.24 ppm): 30 chemical-shift based assignments, quality = 0.33, support = 3.68, residual support = 35.0: * O HB2 GLU- 75 - HN GLU- 75 3.38 +/- 0.40 38.215% * 80.1664% (0.34 10.0 3.60 36.94) = 92.161% kept HG2 PRO 112 - HN LYS+ 113 4.44 +/- 0.83 21.694% * 11.1159% (0.19 1.0 4.89 13.74) = 7.254% kept HB2 PRO 116 - HN GLU- 75 12.90 +/- 4.07 2.861% * 4.2583% (0.65 1.0 0.56 0.02) = 0.367% kept HB2 LEU 23 - HN LYS+ 113 16.40 +/- 6.22 1.861% * 1.9477% (0.34 1.0 0.49 0.02) = 0.109% kept HB3 GLN 102 - HN GLU- 75 7.65 +/- 2.16 10.284% * 0.1707% (0.72 1.0 0.02 0.13) = 0.053% HB2 LEU 23 - HN GLU- 75 14.51 +/- 3.05 1.062% * 0.2350% (1.00 1.0 0.02 0.02) = 0.008% HB ILE 29 - HN GLU- 75 14.08 +/- 3.21 0.940% * 0.2108% (0.89 1.0 0.02 0.02) = 0.006% HB3 MET 118 - HN GLU- 75 14.13 +/- 4.78 1.421% * 0.1236% (0.52 1.0 0.02 0.02) = 0.005% HG2 PRO 112 - HN GLU- 75 16.16 +/- 4.21 1.120% * 0.1331% (0.56 1.0 0.02 0.02) = 0.004% HG3 PRO 31 - HN GLU- 75 11.56 +/- 3.36 3.457% * 0.0412% (0.17 1.0 0.02 0.02) = 0.004% HB2 PRO 116 - HN LYS+ 113 9.08 +/- 1.37 2.661% * 0.0519% (0.22 1.0 0.02 0.02) = 0.004% HB3 MET 118 - HN LYS+ 113 12.58 +/- 2.54 2.803% * 0.0422% (0.18 1.0 0.02 0.02) = 0.004% HB3 GLU- 56 - HN GLU- 75 19.11 +/- 4.77 0.450% * 0.2345% (1.00 1.0 0.02 0.02) = 0.003% HG2 GLU- 18 - HN GLU- 75 12.70 +/- 3.20 1.985% * 0.0363% (0.15 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HN LYS+ 113 14.35 +/- 3.38 1.115% * 0.0583% (0.25 1.0 0.02 0.02) = 0.002% HD3 LYS+ 63 - HN GLU- 75 21.80 +/- 4.45 0.287% * 0.2108% (0.89 1.0 0.02 0.02) = 0.002% HB3 CYS 123 - HN GLU- 75 15.62 +/- 4.72 0.663% * 0.0725% (0.31 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLU- 75 19.86 +/- 3.98 0.285% * 0.1614% (0.69 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN GLU- 75 20.69 +/- 2.54 0.194% * 0.2304% (0.98 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN LYS+ 113 23.11 +/- 7.80 0.557% * 0.0801% (0.34 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN LYS+ 113 23.47 +/- 8.67 0.633% * 0.0551% (0.23 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN LYS+ 113 18.06 +/- 4.81 0.430% * 0.0720% (0.31 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN GLU- 75 17.98 +/- 4.68 0.588% * 0.0465% (0.20 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HN LYS+ 113 18.99 +/- 5.76 0.923% * 0.0248% (0.11 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN LYS+ 113 15.43 +/- 6.59 1.650% * 0.0124% (0.05 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN LYS+ 113 23.13 +/- 6.48 0.243% * 0.0787% (0.33 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN LYS+ 113 17.75 +/- 3.62 0.503% * 0.0274% (0.12 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 113 26.52 +/- 4.59 0.126% * 0.0720% (0.31 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 113 16.29 +/- 3.16 0.557% * 0.0141% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LYS+ 113 22.97 +/- 7.37 0.430% * 0.0159% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 396 (0.82, 8.43, 122.24 ppm): 28 chemical-shift based assignments, quality = 0.346, support = 4.02, residual support = 20.8: HG LEU 74 - HN GLU- 75 3.74 +/- 0.72 17.596% * 34.1886% (0.35 4.95 24.80) = 52.737% kept * HG3 LYS+ 113 - HN LYS+ 113 4.62 +/- 0.59 11.129% * 22.4174% (0.34 3.30 18.71) = 21.871% kept HG2 LYS+ 113 - HN LYS+ 113 4.57 +/- 0.53 10.364% * 21.3500% (0.32 3.33 18.71) = 19.397% kept QD2 LEU 90 - HN LYS+ 113 10.62 +/- 4.23 9.020% * 4.5786% (0.31 0.73 0.31) = 3.620% kept QD2 LEU 67 - HN GLU- 75 11.56 +/- 3.35 1.153% * 13.3685% (0.69 0.98 0.02) = 1.352% kept QG1 VAL 94 - HN GLU- 75 6.32 +/- 2.23 9.980% * 0.3895% (0.98 0.02 0.02) = 0.341% kept QD1 ILE 100 - HN GLU- 75 6.93 +/- 1.81 6.375% * 0.3122% (0.20 0.08 0.02) = 0.174% kept QB ALA 93 - HN GLU- 75 8.68 +/- 3.35 8.427% * 0.1934% (0.49 0.02 0.02) = 0.143% kept QD2 LEU 17 - HN GLU- 75 11.11 +/- 3.54 3.546% * 0.3895% (0.98 0.02 0.02) = 0.121% kept QD2 LEU 90 - HN GLU- 75 10.77 +/- 2.80 2.467% * 0.3668% (0.92 0.02 0.02) = 0.079% QB ALA 93 - HN LYS+ 113 12.32 +/- 4.47 7.098% * 0.0661% (0.17 0.02 0.02) = 0.041% QG1 VAL 13 - HN GLU- 75 13.46 +/- 2.76 0.748% * 0.3182% (0.80 0.02 0.02) = 0.021% QD2 LEU 17 - HN LYS+ 113 13.55 +/- 5.00 1.371% * 0.1330% (0.33 0.02 0.02) = 0.016% QD1 ILE 29 - HN GLU- 75 12.63 +/- 2.55 0.608% * 0.2729% (0.69 0.02 0.02) = 0.015% QG1 VAL 94 - HN LYS+ 113 11.90 +/- 3.59 0.797% * 0.1330% (0.33 0.02 0.02) = 0.009% QG2 VAL 13 - HN GLU- 75 13.07 +/- 2.74 0.810% * 0.1226% (0.31 0.02 0.02) = 0.009% HG3 LYS+ 113 - HN GLU- 75 17.36 +/- 3.78 0.249% * 0.3974% (1.00 0.02 0.02) = 0.009% HG2 LYS+ 113 - HN GLU- 75 17.45 +/- 3.47 0.237% * 0.3759% (0.94 0.02 0.02) = 0.008% QD1 ILE 29 - HN LYS+ 113 15.35 +/- 4.48 0.870% * 0.0932% (0.23 0.02 0.02) = 0.007% QG1 VAL 13 - HN LYS+ 113 17.08 +/- 5.08 0.589% * 0.1087% (0.27 0.02 0.02) = 0.006% HG2 LYS+ 117 - HN LYS+ 113 11.94 +/- 2.73 1.453% * 0.0338% (0.08 0.02 0.02) = 0.004% QG2 VAL 13 - HN LYS+ 113 16.98 +/- 5.21 1.151% * 0.0419% (0.11 0.02 0.02) = 0.004% HG2 LYS+ 117 - HN GLU- 75 16.84 +/- 4.48 0.431% * 0.0991% (0.25 0.02 0.02) = 0.004% HG3 LYS+ 117 - HN GLU- 75 16.45 +/- 4.61 0.598% * 0.0613% (0.15 0.02 0.02) = 0.003% QD2 LEU 67 - HN LYS+ 113 15.69 +/- 2.77 0.349% * 0.0932% (0.23 0.02 0.02) = 0.003% HG3 LYS+ 117 - HN LYS+ 113 11.83 +/- 2.51 1.447% * 0.0209% (0.05 0.02 0.02) = 0.003% HG LEU 74 - HN LYS+ 113 14.77 +/- 3.06 0.436% * 0.0472% (0.12 0.02 0.02) = 0.002% QD1 ILE 100 - HN LYS+ 113 14.12 +/- 3.70 0.700% * 0.0269% (0.07 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): 4 chemical-shift based assignments, quality = 0.063, support = 0.431, residual support = 0.02: HA ASN 89 - HN LYS+ 113 12.18 +/- 2.15 43.860% * 76.1534% (0.05 0.49 0.02) = 87.992% kept HA2 GLY 30 - HN LYS+ 113 17.12 +/- 5.23 22.654% * 9.0204% (0.15 0.02 0.02) = 5.383% kept HA PRO 31 - HN LYS+ 113 17.32 +/- 4.09 17.457% * 9.6852% (0.16 0.02 0.02) = 4.454% kept HA HIS+ 7 - HN LYS+ 113 24.66 +/- 7.48 16.030% * 5.1411% (0.09 0.02 0.02) = 2.171% kept Distance limit 4.67 A violated in 19 structures by 6.22 A, eliminated. Peak unassigned. Peak 399 (4.81, 8.50, 122.19 ppm): 4 chemical-shift based assignments, quality = 0.0406, support = 3.94, residual support = 18.7: O HA LYS+ 113 - HN LYS+ 113 2.62 +/- 0.26 95.480% * 97.1321% (0.04 10.0 3.94 18.71) = 99.957% kept HA ASN 89 - HN LYS+ 113 12.18 +/- 2.15 1.347% * 2.1664% (0.04 1.0 0.49 0.02) = 0.031% HA MET 97 - HN LYS+ 113 18.34 +/- 6.11 1.915% * 0.3119% (0.13 1.0 0.02 0.02) = 0.006% HA GLU- 107 - HN LYS+ 113 13.41 +/- 3.03 1.258% * 0.3895% (0.16 1.0 0.02 0.02) = 0.005% Distance limit 4.86 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 = 3.49, residual support = 13.7: * HG3 PRO 112 - HN LYS+ 113 4.11 +/- 0.35 57.187% * 96.7214% (0.16 3.50 13.74) = 99.785% kept HB3 LYS+ 72 - HN LYS+ 113 15.54 +/- 4.88 7.137% * 0.3578% (0.11 0.02 0.02) = 0.046% HB VAL 73 - HN LYS+ 113 15.65 +/- 4.35 6.630% * 0.3578% (0.11 0.02 0.02) = 0.043% HB2 GLU- 109 - HN LYS+ 113 10.13 +/- 2.42 12.672% * 0.1379% (0.04 0.02 0.02) = 0.032% HB2 PRO 104 - HN LYS+ 113 12.03 +/- 2.62 3.844% * 0.3355% (0.10 0.02 0.02) = 0.023% HD3 LYS+ 72 - HN LYS+ 113 16.46 +/- 5.32 5.526% * 0.1887% (0.06 0.02 0.02) = 0.019% HD3 LYS+ 117 - HN LYS+ 113 12.21 +/- 2.42 3.394% * 0.2910% (0.09 0.02 0.02) = 0.018% HB3 PRO 59 - HN LYS+ 113 22.72 +/- 6.53 1.512% * 0.5531% (0.16 0.02 0.02) = 0.015% HB2 PRO 59 - HN LYS+ 113 22.89 +/- 6.10 1.236% * 0.5232% (0.15 0.02 0.02) = 0.012% HB2 LYS+ 66 - HN LYS+ 113 20.87 +/- 3.67 0.861% * 0.5338% (0.16 0.02 0.02) = 0.008% Distance limit 4.99 A violated in 0 structures by 0.01 A, kept. Peak 401 (4.40, 8.50, 122.19 ppm): 12 chemical-shift based assignments, quality = 0.12, support = 0.406, residual support = 0.0248: HA ASN 89 - HN LYS+ 113 12.18 +/- 2.15 14.408% * 76.2040% (0.12 0.49 0.02) = 82.798% kept HA SER 88 - HN LYS+ 113 11.50 +/- 2.63 17.672% * 3.8054% (0.15 0.02 0.02) = 5.071% kept HA VAL 73 - HN LYS+ 113 15.24 +/- 4.18 12.572% * 4.0335% (0.15 0.02 0.02) = 3.824% kept HA THR 24 - HN LYS+ 113 18.09 +/- 6.43 10.550% * 2.9147% (0.11 0.02 0.23) = 2.319% kept HA HIS+ 14 - HN LYS+ 113 20.82 +/- 5.66 8.170% * 2.7449% (0.11 0.02 0.02) = 1.691% kept HA TRP 51 - HN LYS+ 113 21.54 +/- 5.74 5.698% * 2.4023% (0.09 0.02 0.02) = 1.032% kept HA CYS 121 - HN LYS+ 113 16.09 +/- 3.16 8.477% * 1.5925% (0.06 0.02 0.02) = 1.018% kept HA ASN 57 - HN LYS+ 113 22.20 +/- 6.56 6.926% * 1.4474% (0.06 0.02 0.02) = 0.756% kept HA LYS+ 66 - HN LYS+ 113 20.72 +/- 3.66 5.202% * 1.7444% (0.07 0.02 0.02) = 0.684% kept HA ALA 37 - HN LYS+ 113 23.73 +/- 6.70 3.698% * 1.3097% (0.05 0.02 0.02) = 0.365% kept HA LYS+ 60 - HN LYS+ 113 22.87 +/- 5.06 2.910% * 1.0580% (0.04 0.02 0.02) = 0.232% kept HA THR 38 - HN LYS+ 113 22.22 +/- 5.99 3.716% * 0.7431% (0.03 0.02 0.02) = 0.208% kept Distance limit 3.85 A violated in 19 structures by 4.54 A, eliminated. Peak unassigned. Peak 402 (2.20, 8.50, 122.19 ppm): 16 chemical-shift based assignments, quality = 0.163, support = 3.13, residual support = 18.7: * O HB2 LYS+ 113 - HN LYS+ 113 3.31 +/- 0.29 60.707% * 99.3123% (0.16 10.0 3.13 18.71) = 99.969% kept HG3 GLU- 109 - HN LYS+ 113 10.33 +/- 3.02 6.829% * 0.0602% (0.10 1.0 0.02 0.02) = 0.007% HG2 MET 126 - HN LYS+ 113 22.75 +/- 8.70 3.688% * 0.0939% (0.15 1.0 0.02 0.02) = 0.006% HG2 GLN 102 - HN LYS+ 113 15.10 +/- 4.04 11.093% * 0.0248% (0.04 1.0 0.02 0.02) = 0.005% HG3 MET 126 - HN LYS+ 113 22.69 +/- 8.87 3.757% * 0.0682% (0.11 1.0 0.02 0.02) = 0.004% HG3 GLU- 54 - HN LYS+ 113 23.35 +/- 8.68 1.324% * 0.0958% (0.16 1.0 0.02 0.02) = 0.002% HB3 PRO 104 - HN LYS+ 113 12.11 +/- 2.67 2.171% * 0.0445% (0.07 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HN LYS+ 113 15.84 +/- 6.20 2.101% * 0.0408% (0.07 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN LYS+ 113 15.04 +/- 3.30 1.882% * 0.0445% (0.07 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HN LYS+ 113 13.35 +/- 2.93 1.842% * 0.0276% (0.05 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN LYS+ 113 17.68 +/- 4.61 1.015% * 0.0408% (0.07 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HN LYS+ 113 20.58 +/- 5.55 0.730% * 0.0483% (0.08 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 113 20.67 +/- 5.22 0.637% * 0.0326% (0.05 1.0 0.02 0.02) = 0.000% HB2 ASP- 82 - HN LYS+ 113 16.86 +/- 3.39 0.736% * 0.0276% (0.05 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 113 24.37 +/- 6.98 0.747% * 0.0197% (0.03 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 17.37 +/- 3.57 0.742% * 0.0182% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 403 (4.26, 8.50, 122.19 ppm): 17 chemical-shift based assignments, quality = 0.129, support = 1.49, residual support = 2.18: HA2 GLY 114 - HN LYS+ 113 4.58 +/- 0.59 41.797% * 61.5722% (0.13 1.57 2.32) = 93.683% kept HA ASN 89 - HN LYS+ 113 12.18 +/- 2.15 3.281% * 21.3679% (0.15 0.49 0.02) = 2.552% kept HA LEU 90 - HN LYS+ 113 13.32 +/- 4.89 10.713% * 4.0092% (0.03 0.41 0.31) = 1.564% kept HA ALA 91 - HN LYS+ 113 13.67 +/- 5.24 8.353% * 4.3680% (0.12 0.12 0.02) = 1.328% kept HA SER 85 - HN LYS+ 113 12.38 +/- 3.45 7.327% * 0.7854% (0.13 0.02 0.02) = 0.209% kept HA PRO 52 - HN LYS+ 113 23.43 +/- 7.06 4.007% * 0.7854% (0.13 0.02 0.02) = 0.115% kept HA ARG+ 84 - HN LYS+ 113 14.07 +/- 3.64 3.226% * 0.8796% (0.15 0.02 0.02) = 0.103% kept HA LYS+ 108 - HN LYS+ 113 12.52 +/- 2.47 4.614% * 0.5160% (0.09 0.02 0.02) = 0.087% HA GLU- 56 - HN LYS+ 113 22.77 +/- 7.47 2.370% * 0.8796% (0.15 0.02 0.02) = 0.076% HA VAL 73 - HN LYS+ 113 15.24 +/- 4.18 3.548% * 0.5742% (0.10 0.02 0.02) = 0.074% HA GLU- 75 - HN LYS+ 113 16.86 +/- 3.63 1.448% * 0.9786% (0.16 0.02 0.02) = 0.052% HA THR 106 - HN LYS+ 113 12.81 +/- 2.36 3.565% * 0.3027% (0.05 0.02 0.02) = 0.039% HA HIS+ 4 - HN LYS+ 113 24.36 +/- 7.14 1.590% * 0.6737% (0.11 0.02 0.02) = 0.039% HD3 PRO 59 - HN LYS+ 113 21.98 +/- 5.60 1.166% * 0.7854% (0.13 0.02 0.02) = 0.033% HA PRO 59 - HN LYS+ 113 21.95 +/- 5.73 1.142% * 0.4774% (0.08 0.02 0.02) = 0.020% HA VAL 65 - HN LYS+ 113 22.46 +/- 3.89 0.581% * 0.8508% (0.14 0.02 0.02) = 0.018% HA HIS+ 8 - HN LYS+ 113 24.64 +/- 6.81 1.271% * 0.1941% (0.03 0.02 0.02) = 0.009% Distance limit 4.69 A violated in 0 structures by 0.11 A, kept. Not enough quality. Peak unassigned. Peak 404 (4.79, 8.45, 122.40 ppm): 14 chemical-shift based assignments, quality = 0.66, support = 3.94, residual support = 18.7: * O HA LYS+ 113 - HN LYS+ 113 2.62 +/- 0.26 73.297% * 97.6249% (0.66 10.0 3.94 18.71) = 99.883% kept HA ASN 89 - HN GLU- 75 9.01 +/- 2.09 5.468% * 1.2363% (0.10 1.0 1.60 0.12) = 0.094% HA ASN 89 - HN LYS+ 113 12.18 +/- 2.15 1.034% * 0.6489% (0.18 1.0 0.49 0.02) = 0.009% HA PRO 116 - HN LYS+ 113 8.98 +/- 1.48 3.516% * 0.0748% (0.51 1.0 0.02 0.02) = 0.004% HA ASP- 115 - HN LYS+ 113 7.00 +/- 0.76 4.568% * 0.0573% (0.39 1.0 0.02 0.02) = 0.004% HA ASN 15 - HN LYS+ 113 19.35 +/- 4.73 1.224% * 0.0704% (0.48 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN GLU- 75 14.16 +/- 4.38 1.431% * 0.0433% (0.29 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN LYS+ 113 13.41 +/- 3.03 0.970% * 0.0530% (0.36 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN GLU- 75 13.12 +/- 3.38 1.325% * 0.0307% (0.21 1.0 0.02 0.02) = 0.001% HA MET 97 - HN GLU- 75 10.20 +/- 2.62 3.582% * 0.0110% (0.07 1.0 0.02 0.25) = 0.001% HA ASN 15 - HN GLU- 75 14.63 +/- 3.88 0.796% * 0.0408% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN GLU- 75 15.46 +/- 4.43 0.856% * 0.0331% (0.22 1.0 0.02 0.02) = 0.000% HA MET 97 - HN LYS+ 113 18.34 +/- 6.11 1.461% * 0.0191% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 75 16.42 +/- 3.64 0.474% * 0.0565% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 405 (2.02, 8.45, 122.40 ppm): 34 chemical-shift based assignments, quality = 0.668, support = 4.33, residual support = 16.5: * O HB2 PRO 112 - HN LYS+ 113 2.52 +/- 0.87 37.310% * 44.4522% (0.74 10.0 4.34 13.74) = 60.262% kept O HB3 PRO 112 - HN LYS+ 113 3.38 +/- 0.66 17.278% * 44.0588% (0.73 10.0 4.34 13.74) = 27.661% kept O HB3 GLU- 75 - HN GLU- 75 2.64 +/- 0.57 30.907% * 10.7419% (0.18 10.0 4.29 36.94) = 12.063% kept HG2 PRO 116 - HN LYS+ 113 7.64 +/- 1.42 1.586% * 0.0436% (0.72 1.0 0.02 0.02) = 0.003% HB2 HIS+ 14 - HN LYS+ 113 21.01 +/- 6.49 1.213% * 0.0323% (0.54 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN LYS+ 113 12.16 +/- 3.94 0.998% * 0.0340% (0.56 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN LYS+ 113 8.19 +/- 1.66 1.305% * 0.0234% (0.39 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN GLU- 75 12.91 +/- 3.42 1.063% * 0.0215% (0.36 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 75 13.52 +/- 3.82 0.905% * 0.0252% (0.42 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 75 10.32 +/- 3.04 1.073% * 0.0197% (0.33 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN LYS+ 113 15.52 +/- 6.34 0.464% * 0.0371% (0.62 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN LYS+ 113 10.71 +/- 3.71 0.570% * 0.0288% (0.48 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 75 11.67 +/- 2.95 0.590% * 0.0166% (0.28 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 113 14.37 +/- 2.85 0.303% * 0.0305% (0.51 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 75 12.64 +/- 3.00 0.344% * 0.0252% (0.42 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 75 13.98 +/- 3.74 0.433% * 0.0177% (0.29 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 113 10.56 +/- 3.22 0.535% * 0.0137% (0.23 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 75 16.38 +/- 4.01 0.251% * 0.0255% (0.42 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 75 16.61 +/- 4.02 0.341% * 0.0187% (0.31 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 113 16.77 +/- 3.46 0.131% * 0.0436% (0.72 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 75 11.44 +/- 2.66 0.605% * 0.0079% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 21.23 +/- 4.39 0.108% * 0.0436% (0.72 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 75 16.38 +/- 3.44 0.175% * 0.0257% (0.43 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 75 16.66 +/- 3.35 0.168% * 0.0252% (0.42 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 75 18.85 +/- 5.20 0.171% * 0.0231% (0.38 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 21.30 +/- 4.70 0.089% * 0.0371% (0.62 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 75 14.77 +/- 3.60 0.233% * 0.0135% (0.22 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 75 17.06 +/- 3.75 0.145% * 0.0215% (0.36 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 17.37 +/- 3.57 0.128% * 0.0186% (0.31 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 113 24.79 +/- 4.50 0.048% * 0.0399% (0.66 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 113 23.94 +/- 6.75 0.176% * 0.0078% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 75 17.82 +/- 4.38 0.141% * 0.0079% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 22.23 +/- 4.39 0.076% * 0.0137% (0.23 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 75 19.48 +/- 4.47 0.137% * 0.0045% (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 406 (0.83, 8.45, 122.40 ppm): 28 chemical-shift based assignments, quality = 0.589, support = 3.48, residual support = 18.7: HG3 LYS+ 113 - HN LYS+ 113 4.62 +/- 0.59 10.525% * 36.6219% (0.70 3.30 18.71) = 37.515% kept * HG2 LYS+ 113 - HN LYS+ 113 4.57 +/- 0.53 9.394% * 38.9769% (0.74 3.33 18.71) = 35.636% kept HG LEU 74 - HN GLU- 75 3.74 +/- 0.72 17.292% * 12.0809% (0.15 4.95 24.80) = 20.332% kept QD2 LEU 90 - HN LYS+ 113 10.62 +/- 4.23 9.021% * 6.5461% (0.56 0.73 0.31) = 5.747% kept QD2 LEU 67 - HN GLU- 75 11.56 +/- 3.35 1.057% * 3.2347% (0.21 0.98 0.02) = 0.333% kept QG1 VAL 94 - HN GLU- 75 6.32 +/- 2.23 9.757% * 0.1345% (0.42 0.02 0.02) = 0.128% kept QB ALA 93 - HN LYS+ 113 12.32 +/- 4.47 6.975% * 0.0724% (0.23 0.02 0.02) = 0.049% QD2 LEU 17 - HN GLU- 75 11.11 +/- 3.54 3.202% * 0.1177% (0.37 0.02 0.02) = 0.037% QB ALA 93 - HN GLU- 75 8.68 +/- 3.35 8.352% * 0.0419% (0.13 0.02 0.02) = 0.034% QD2 LEU 17 - HN LYS+ 113 13.55 +/- 5.00 1.370% * 0.2033% (0.64 0.02 0.02) = 0.027% HB ILE 101 - HN GLU- 75 5.22 +/- 1.43 10.430% * 0.0238% (0.07 0.02 12.65) = 0.024% QD2 LEU 90 - HN GLU- 75 10.77 +/- 2.80 2.035% * 0.1037% (0.33 0.02 0.02) = 0.021% QG1 VAL 94 - HN LYS+ 113 11.90 +/- 3.59 0.764% * 0.2323% (0.73 0.02 0.02) = 0.017% QD1 ILE 29 - HN LYS+ 113 15.35 +/- 4.48 0.779% * 0.2033% (0.64 0.02 0.02) = 0.015% QG2 VAL 13 - HN LYS+ 113 16.98 +/- 5.21 1.151% * 0.1141% (0.36 0.02 0.02) = 0.013% QG1 VAL 13 - HN LYS+ 113 17.08 +/- 5.08 0.578% * 0.2217% (0.70 0.02 0.02) = 0.012% HG2 LYS+ 117 - HN LYS+ 113 11.94 +/- 2.73 1.308% * 0.0964% (0.30 0.02 0.02) = 0.012% HG3 LYS+ 117 - HN LYS+ 113 11.83 +/- 2.51 1.301% * 0.0652% (0.20 0.02 0.02) = 0.008% QG1 VAL 13 - HN GLU- 75 13.46 +/- 2.76 0.630% * 0.1283% (0.40 0.02 0.02) = 0.008% QD1 ILE 29 - HN GLU- 75 12.63 +/- 2.55 0.555% * 0.1177% (0.37 0.02 0.02) = 0.006% QD2 LEU 67 - HN LYS+ 113 15.69 +/- 2.77 0.422% * 0.1141% (0.36 0.02 0.02) = 0.005% QG2 VAL 13 - HN GLU- 75 13.07 +/- 2.74 0.704% * 0.0660% (0.21 0.02 0.02) = 0.005% HG LEU 74 - HN LYS+ 113 14.77 +/- 3.06 0.416% * 0.0843% (0.27 0.02 0.02) = 0.003% HG3 LYS+ 113 - HN GLU- 75 17.36 +/- 3.78 0.236% * 0.1283% (0.40 0.02 0.02) = 0.003% HG2 LYS+ 113 - HN GLU- 75 17.45 +/- 3.47 0.220% * 0.1357% (0.43 0.02 0.02) = 0.003% HG2 LYS+ 117 - HN GLU- 75 16.84 +/- 4.48 0.408% * 0.0558% (0.18 0.02 0.02) = 0.002% HB ILE 101 - HN LYS+ 113 16.20 +/- 3.24 0.548% * 0.0411% (0.13 0.02 0.02) = 0.002% HG3 LYS+ 117 - HN GLU- 75 16.45 +/- 4.61 0.569% * 0.0377% (0.12 0.02 0.02) = 0.002% 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 = 0.307, support = 3.43, residual support = 12.7: * O HA PRO 112 - HN LYS+ 113 2.89 +/- 0.29 40.340% * 67.4276% (0.30 10.0 3.50 13.74) = 91.705% kept HA VAL 73 - HN GLU- 75 4.80 +/- 1.19 15.568% * 11.9186% (0.33 1.0 3.20 1.92) = 6.256% kept HA PRO 104 - HN GLU- 75 9.27 +/- 2.29 4.179% * 6.2026% (0.40 1.0 1.38 0.68) = 0.874% kept HA ASN 89 - HN GLU- 75 9.01 +/- 2.09 3.313% * 6.5446% (0.37 1.0 1.60 0.12) = 0.731% kept HA LEU 90 - HN LYS+ 113 13.32 +/- 4.89 2.687% * 3.0382% (0.66 1.0 0.41 0.31) = 0.275% kept HA ASN 89 - HN LYS+ 113 12.18 +/- 2.15 0.698% * 3.4354% (0.63 1.0 0.49 0.02) = 0.081% HA ALA 91 - HN LYS+ 113 13.67 +/- 5.24 2.472% * 0.2950% (0.23 1.0 0.12 0.02) = 0.025% HA THR 106 - HN GLU- 75 10.82 +/- 3.29 3.734% * 0.0726% (0.33 1.0 0.02 0.02) = 0.009% HA SER 85 - HN LYS+ 113 12.38 +/- 3.45 5.603% * 0.0456% (0.20 1.0 0.02 0.02) = 0.009% HA LEU 90 - HN GLU- 75 11.55 +/- 3.23 2.530% * 0.0851% (0.38 1.0 0.02 0.02) = 0.007% HA THR 106 - HN LYS+ 113 12.81 +/- 2.36 0.919% * 0.1253% (0.56 1.0 0.02 0.02) = 0.004% HA PRO 104 - HN LYS+ 113 12.28 +/- 2.43 0.741% * 0.1551% (0.70 1.0 0.02 0.02) = 0.004% HA VAL 73 - HN LYS+ 113 15.24 +/- 4.18 0.891% * 0.1287% (0.58 1.0 0.02 0.02) = 0.004% HA ALA 91 - HN GLU- 75 11.97 +/- 3.53 3.601% * 0.0293% (0.13 1.0 0.02 0.02) = 0.004% HA ILE 29 - HN LYS+ 113 17.51 +/- 4.90 0.668% * 0.1127% (0.51 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HN LYS+ 113 14.07 +/- 3.64 2.050% * 0.0325% (0.15 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN GLU- 75 8.99 +/- 2.13 3.167% * 0.0188% (0.08 1.0 0.02 0.02) = 0.002% HA SER 85 - HN GLU- 75 9.68 +/- 2.25 2.176% * 0.0264% (0.12 1.0 0.02 0.02) = 0.002% HA ILE 29 - HN GLU- 75 13.92 +/- 3.04 0.632% * 0.0652% (0.29 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN GLU- 75 16.00 +/- 5.74 1.697% * 0.0211% (0.09 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN LYS+ 113 23.43 +/- 7.06 0.540% * 0.0456% (0.20 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN GLU- 75 16.69 +/- 4.64 0.822% * 0.0264% (0.12 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN GLU- 75 16.57 +/- 3.66 0.435% * 0.0390% (0.18 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN LYS+ 113 21.98 +/- 5.60 0.242% * 0.0456% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 113 22.46 +/- 3.89 0.136% * 0.0365% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 20.33 +/- 3.25 0.159% * 0.0264% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 408 (4.25, 8.43, 122.17 ppm): 38 chemical-shift based assignments, quality = 0.681, support = 4.24, residual support = 35.4: O HA GLU- 75 - HN GLU- 75 2.64 +/- 0.23 45.303% * 79.2551% (0.69 10.0 4.30 36.94) = 95.699% kept HA VAL 73 - HN GLU- 75 4.80 +/- 1.19 13.796% * 8.8685% (0.48 1.0 3.20 1.92) = 3.261% kept HA2 GLY 114 - HN LYS+ 113 4.58 +/- 0.59 10.476% * 2.0790% (0.23 1.0 1.57 2.32) = 0.581% kept HA ASN 89 - HN GLU- 75 9.01 +/- 2.09 2.002% * 7.9322% (0.86 1.0 1.60 0.12) = 0.423% kept HA ASN 89 - HN LYS+ 113 12.18 +/- 2.15 0.682% * 0.5974% (0.21 1.0 0.49 0.02) = 0.011% HA ARG+ 84 - HN GLU- 75 8.99 +/- 2.13 2.973% * 0.0449% (0.39 1.0 0.02 0.02) = 0.004% HA ALA 91 - HN LYS+ 113 13.67 +/- 5.24 2.633% * 0.0438% (0.07 1.0 0.12 0.02) = 0.003% HA LYS+ 108 - HN GLU- 75 15.27 +/- 3.93 0.757% * 0.1053% (0.92 1.0 0.02 0.02) = 0.002% HA PRO 59 - HN GLU- 75 16.39 +/- 4.69 0.689% * 0.1032% (0.90 1.0 0.02 0.02) = 0.002% HA SER 85 - HN GLU- 75 9.68 +/- 2.25 2.103% * 0.0337% (0.29 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN GLU- 75 11.97 +/- 3.53 2.260% * 0.0303% (0.26 1.0 0.02 0.02) = 0.002% HA VAL 65 - HN GLU- 75 16.00 +/- 5.74 1.402% * 0.0410% (0.36 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN GLU- 75 12.07 +/- 3.12 1.134% * 0.0449% (0.39 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN GLU- 75 15.82 +/- 3.47 0.322% * 0.1070% (0.93 1.0 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 113 12.38 +/- 3.45 3.367% * 0.0083% (0.07 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN GLU- 75 18.06 +/- 4.55 0.265% * 0.1008% (0.88 1.0 0.02 0.02) = 0.001% HA SER 49 - HN GLU- 75 17.11 +/- 4.03 0.435% * 0.0489% (0.43 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN LYS+ 113 12.52 +/- 2.47 0.791% * 0.0261% (0.23 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN LYS+ 113 23.74 +/- 9.12 1.415% * 0.0142% (0.12 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN GLU- 75 16.69 +/- 4.64 0.586% * 0.0337% (0.29 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HN GLU- 75 19.99 +/- 4.69 0.271% * 0.0706% (0.62 1.0 0.02 0.02) = 0.001% HA HIS+ 4 - HN GLU- 75 20.80 +/- 4.86 0.172% * 0.1091% (0.95 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN LYS+ 113 14.07 +/- 3.64 1.300% * 0.0111% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 113 22.77 +/- 7.47 0.517% * 0.0250% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 113 15.24 +/- 4.18 0.878% * 0.0137% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 75 20.14 +/- 4.31 0.179% * 0.0574% (0.50 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 75 17.98 +/- 3.46 0.577% * 0.0168% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 113 15.72 +/- 6.03 0.614% * 0.0111% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 113 16.86 +/- 3.63 0.307% * 0.0196% (0.17 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HN LYS+ 113 24.36 +/- 7.14 0.211% * 0.0271% (0.24 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 113 21.95 +/- 5.73 0.199% * 0.0256% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 20.33 +/- 3.25 0.144% * 0.0337% (0.29 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 113 23.43 +/- 7.06 0.528% * 0.0083% (0.07 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HN LYS+ 113 24.64 +/- 6.81 0.163% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 113 21.51 +/- 4.23 0.137% * 0.0121% (0.11 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 113 21.98 +/- 5.60 0.198% * 0.0083% (0.07 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 113 22.46 +/- 3.89 0.101% * 0.0102% (0.09 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 113 21.89 +/- 4.80 0.116% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.35 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): 32 chemical-shift based assignments, quality = 0.854, support = 3.64, residual support = 36.0: O HB2 GLU- 75 - HN GLU- 75 3.38 +/- 0.40 31.674% * 90.1598% (0.88 10.0 3.60 36.94) = 96.052% kept * HG2 PRO 112 - HN LYS+ 113 4.44 +/- 0.83 18.468% * 5.9206% (0.24 1.0 4.89 13.74) = 3.678% kept HB2 PRO 116 - HN GLU- 75 12.90 +/- 4.07 2.353% * 2.7114% (0.94 1.0 0.56 0.02) = 0.215% kept HB2 LEU 23 - HN LYS+ 113 16.40 +/- 6.22 1.609% * 0.3325% (0.13 1.0 0.49 0.02) = 0.018% HG3 PRO 31 - HN GLU- 75 11.56 +/- 3.36 2.998% * 0.0709% (0.69 1.0 0.02 0.02) = 0.007% HB3 GLN 102 - HN GLU- 75 7.65 +/- 2.16 8.946% * 0.0171% (0.17 1.0 0.02 0.13) = 0.005% HB VAL 122 - HN GLU- 75 14.04 +/- 6.17 4.270% * 0.0301% (0.29 1.0 0.02 0.33) = 0.004% HG2 PRO 112 - HN GLU- 75 16.16 +/- 4.21 0.971% * 0.0977% (0.95 1.0 0.02 0.02) = 0.003% HB3 GLU- 109 - HN LYS+ 113 9.15 +/- 2.68 9.943% * 0.0067% (0.07 1.0 0.02 0.02) = 0.002% HB ILE 29 - HN GLU- 75 14.08 +/- 3.21 0.807% * 0.0816% (0.79 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN GLU- 75 12.96 +/- 3.65 1.540% * 0.0402% (0.39 1.0 0.02 0.02) = 0.002% HB2 PRO 116 - HN LYS+ 113 9.08 +/- 1.37 2.277% * 0.0240% (0.23 1.0 0.02 0.02) = 0.002% HB2 LEU 23 - HN GLU- 75 14.51 +/- 3.05 0.917% * 0.0553% (0.54 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN LYS+ 113 7.74 +/- 1.26 3.783% * 0.0100% (0.10 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN GLU- 75 17.98 +/- 4.68 0.488% * 0.0746% (0.73 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN GLU- 75 15.28 +/- 3.76 1.267% * 0.0272% (0.26 1.0 0.02 0.02) = 0.001% HB VAL 13 - HN GLU- 75 16.46 +/- 3.58 0.526% * 0.0367% (0.36 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN GLU- 75 19.11 +/- 4.77 0.373% * 0.0514% (0.50 1.0 0.02 0.02) = 0.001% HB VAL 122 - HN LYS+ 113 17.80 +/- 5.00 1.450% * 0.0075% (0.07 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 75 20.69 +/- 2.54 0.160% * 0.0671% (0.65 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 113 17.75 +/- 3.62 0.434% * 0.0223% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 13 - HN LYS+ 113 20.65 +/- 6.63 1.056% * 0.0091% (0.09 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 113 16.29 +/- 3.16 0.478% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 75 21.80 +/- 4.45 0.244% * 0.0301% (0.29 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN LYS+ 113 18.06 +/- 4.81 0.332% * 0.0202% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LYS+ 113 22.97 +/- 7.37 0.337% * 0.0185% (0.18 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 113 23.11 +/- 7.80 0.447% * 0.0127% (0.12 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 75 19.86 +/- 3.98 0.237% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 113 23.13 +/- 6.48 0.209% * 0.0166% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN LYS+ 113 14.35 +/- 3.38 0.801% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 113 23.47 +/- 8.67 0.495% * 0.0037% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 113 26.52 +/- 4.59 0.107% * 0.0075% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 411 (2.05, 8.43, 122.17 ppm): 26 chemical-shift based assignments, quality = 0.709, support = 4.29, residual support = 36.9: O HB3 GLU- 75 - HN GLU- 75 2.64 +/- 0.57 72.221% * 98.9412% (0.71 10.0 4.29 36.94) = 99.983% kept HG3 PRO 86 - HN GLU- 75 11.44 +/- 2.66 3.337% * 0.1108% (0.79 1.0 0.02 0.02) = 0.005% HB3 LYS+ 110 - HN GLU- 75 14.77 +/- 3.60 1.764% * 0.0804% (0.58 1.0 0.02 0.02) = 0.002% HB3 GLU- 107 - HN GLU- 75 13.98 +/- 3.74 1.655% * 0.0594% (0.43 1.0 0.02 0.02) = 0.001% HB3 LYS+ 120 - HN GLU- 75 14.26 +/- 5.40 2.627% * 0.0331% (0.24 1.0 0.02 0.02) = 0.001% HB2 GLU- 45 - HN GLU- 75 17.24 +/- 3.92 0.635% * 0.1314% (0.94 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN LYS+ 113 8.19 +/- 1.66 3.417% * 0.0199% (0.14 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN LYS+ 113 10.56 +/- 3.22 2.329% * 0.0275% (0.20 1.0 0.02 0.02) = 0.001% HB VAL 62 - HN GLU- 75 17.82 +/- 4.38 0.505% * 0.1108% (0.79 1.0 0.02 0.02) = 0.001% HB3 GLU- 10 - HN GLU- 75 19.48 +/- 4.47 0.321% * 0.1280% (0.92 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 75 12.64 +/- 3.00 1.545% * 0.0205% (0.15 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN GLU- 75 19.58 +/- 4.12 0.376% * 0.0751% (0.54 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 113 23.94 +/- 6.75 0.886% * 0.0317% (0.23 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 75 17.06 +/- 3.75 0.589% * 0.0409% (0.29 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 75 15.27 +/- 4.07 1.229% * 0.0181% (0.13 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 17.37 +/- 3.57 0.842% * 0.0245% (0.18 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 113 23.01 +/- 7.45 1.015% * 0.0186% (0.13 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 113 14.37 +/- 2.85 1.017% * 0.0147% (0.11 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN LYS+ 113 21.66 +/- 4.96 0.306% * 0.0326% (0.23 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 75 16.66 +/- 3.35 0.450% * 0.0205% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 22.23 +/- 4.39 0.281% * 0.0275% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LYS+ 113 14.20 +/- 3.31 0.743% * 0.0082% (0.06 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 21.30 +/- 4.70 0.332% * 0.0101% (0.07 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 113 16.77 +/- 3.46 0.593% * 0.0051% (0.04 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 113 20.67 +/- 5.22 0.556% * 0.0045% (0.03 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 21.23 +/- 4.39 0.429% * 0.0051% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.56 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): 8 chemical-shift based assignments, quality = 0.562, support = 1.71, residual support = 1.67: HB3 ARG+ 53 - HN LYS+ 55 3.76 +/- 0.44 78.292% * 92.0071% (0.56 1.71 1.68) = 99.762% kept HB3 GLU- 50 - HN LYS+ 55 9.05 +/- 2.27 11.819% * 0.5284% (0.28 0.02 0.02) = 0.086% HB2 HIS+ 7 - HN LYS+ 55 20.01 +/- 7.05 1.454% * 1.9003% (1.00 0.02 0.02) = 0.038% HB3 GLU- 18 - HN LYS+ 55 18.24 +/- 4.78 2.410% * 1.0759% (0.56 0.02 0.02) = 0.036% HB VAL 94 - HN LYS+ 55 19.65 +/- 4.48 1.346% * 1.8961% (0.99 0.02 0.02) = 0.035% HB2 ARG+ 84 - HN LYS+ 55 22.05 +/- 6.13 0.907% * 1.8835% (0.99 0.02 0.02) = 0.024% HB3 PRO 116 - HN LYS+ 55 21.53 +/- 5.61 2.143% * 0.3761% (0.20 0.02 0.02) = 0.011% HG2 PRO 31 - HN LYS+ 55 15.33 +/- 2.65 1.628% * 0.3328% (0.17 0.02 0.02) = 0.008% Distance limit 3.87 A violated in 0 structures by 0.14 A, kept. Peak 414 (9.06, 7.81, 122.18 ppm): 2 chemical-shift based assignments, quality = 0.831, support = 4.46, residual support = 18.3: * T HN GLU- 54 - HN LYS+ 55 2.11 +/- 0.50 99.524% * 99.9131% (0.83 10.00 4.46 18.28) = 100.000% kept HN LYS+ 66 - HN LYS+ 55 14.76 +/- 3.08 0.476% * 0.0869% (0.72 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 415 (1.93, 7.81, 122.18 ppm): 17 chemical-shift based assignments, quality = 0.585, support = 4.13, residual support = 20.0: * O HB3 LYS+ 55 - HN LYS+ 55 3.57 +/- 0.51 33.120% * 82.1778% (0.60 10.0 4.23 20.35) = 89.859% kept HB3 GLU- 54 - HN LYS+ 55 3.88 +/- 0.33 27.439% * 6.6860% (0.25 1.0 3.96 18.28) = 6.057% kept HB3 GLU- 56 - HN LYS+ 55 5.66 +/- 0.93 12.052% * 10.1049% (0.68 1.0 2.17 14.20) = 4.021% kept HD3 LYS+ 63 - HN LYS+ 55 15.00 +/- 5.24 8.762% * 0.0607% (0.45 1.0 0.02 0.02) = 0.018% HB2 LEU 23 - HN LYS+ 55 11.19 +/- 2.87 4.565% * 0.0984% (0.72 1.0 0.02 0.02) = 0.015% HG2 PRO 112 - HN LYS+ 55 22.74 +/- 8.22 2.224% * 0.1308% (0.96 1.0 0.02 0.02) = 0.010% HB ILE 29 - HN LYS+ 55 11.09 +/- 2.33 1.519% * 0.1282% (0.94 1.0 0.02 0.02) = 0.006% HB2 PRO 116 - HN LYS+ 55 21.01 +/- 5.53 0.857% * 0.1343% (0.99 1.0 0.02 0.02) = 0.004% HB3 MET 118 - HN LYS+ 55 22.63 +/- 7.07 4.276% * 0.0209% (0.15 1.0 0.02 0.02) = 0.003% HB3 GLN 102 - HN LYS+ 55 16.05 +/- 5.53 1.371% * 0.0377% (0.28 1.0 0.02 0.02) = 0.002% HG3 PRO 31 - HN LYS+ 55 15.23 +/- 2.71 0.572% * 0.0767% (0.56 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN LYS+ 55 21.07 +/- 5.91 0.913% * 0.0377% (0.28 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN LYS+ 55 19.91 +/- 4.11 0.315% * 0.1085% (0.80 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN LYS+ 55 23.27 +/- 7.66 1.123% * 0.0237% (0.17 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN LYS+ 55 23.57 +/- 3.56 0.168% * 0.1132% (0.83 1.0 0.02 0.02) = 0.001% HB VAL 13 - HN LYS+ 55 19.84 +/- 4.96 0.376% * 0.0338% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 55 25.33 +/- 6.72 0.349% * 0.0268% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.08 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 = 4.23, residual support = 20.3: * O HA LYS+ 55 - HN LYS+ 55 2.56 +/- 0.27 96.741% * 99.5370% (0.98 10.0 4.23 20.35) = 99.998% kept HB THR 46 - HN LYS+ 55 14.84 +/- 2.93 1.117% * 0.0995% (0.98 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 55 17.40 +/- 5.38 1.105% * 0.0606% (0.59 1.0 0.02 0.02) = 0.001% HA SER 77 - HN LYS+ 55 23.04 +/- 3.95 0.165% * 0.0911% (0.89 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 55 19.60 +/- 4.23 0.368% * 0.0406% (0.40 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 55 21.77 +/- 4.23 0.214% * 0.0616% (0.60 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 55 25.97 +/- 5.99 0.159% * 0.0813% (0.80 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN LYS+ 55 24.87 +/- 4.12 0.132% * 0.0282% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.23, 7.81, 122.18 ppm): 19 chemical-shift based assignments, quality = 0.978, support = 3.11, residual support = 18.2: * O HA GLU- 54 - HN LYS+ 55 3.45 +/- 0.23 50.925% * 95.7616% (0.99 10.0 3.11 18.28) = 98.963% kept HA GLU- 56 - HN LYS+ 55 5.39 +/- 0.53 15.188% * 3.2123% (0.25 1.0 2.67 14.20) = 0.990% kept HA SER 49 - HN LYS+ 55 9.53 +/- 2.54 5.474% * 0.0966% (1.00 1.0 0.02 0.02) = 0.011% HA PRO 59 - HN LYS+ 55 9.46 +/- 2.70 7.305% * 0.0625% (0.64 1.0 0.02 0.02) = 0.009% HB3 SER 49 - HN LYS+ 55 10.60 +/- 2.88 5.526% * 0.0702% (0.72 1.0 0.02 0.02) = 0.008% HA GLU- 18 - HN LYS+ 55 17.49 +/- 4.95 1.611% * 0.0964% (0.99 1.0 0.02 0.02) = 0.003% HA HIS+ 8 - HN LYS+ 55 20.02 +/- 6.72 1.665% * 0.0914% (0.94 1.0 0.02 0.02) = 0.003% HA LYS+ 110 - HN LYS+ 55 23.72 +/- 8.48 1.963% * 0.0738% (0.76 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN LYS+ 55 17.40 +/- 5.38 1.450% * 0.0893% (0.92 1.0 0.02 0.02) = 0.003% HA HIS+ 4 - HN LYS+ 55 18.59 +/- 9.68 2.491% * 0.0433% (0.45 1.0 0.02 0.02) = 0.002% HA ALA 42 - HN LYS+ 55 17.47 +/- 3.66 0.670% * 0.0774% (0.80 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN LYS+ 55 23.33 +/- 7.77 1.157% * 0.0298% (0.31 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN LYS+ 55 20.83 +/- 5.13 0.505% * 0.0664% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN LYS+ 55 24.55 +/- 7.25 0.512% * 0.0586% (0.60 1.0 0.02 0.02) = 0.001% HB3 HIS+ 14 - HN LYS+ 55 20.35 +/- 6.32 0.677% * 0.0363% (0.37 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 55 19.60 +/- 4.23 0.615% * 0.0387% (0.40 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 55 21.07 +/- 5.47 0.465% * 0.0470% (0.48 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 55 22.72 +/- 7.12 0.596% * 0.0330% (0.34 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 55 15.03 +/- 3.30 1.206% * 0.0155% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 418 (2.19, 7.81, 122.18 ppm): 15 chemical-shift based assignments, quality = 0.587, support = 3.01, residual support = 17.2: * HG3 GLU- 54 - HN LYS+ 55 3.50 +/- 1.27 58.062% * 76.6776% (0.60 3.14 18.28) = 94.337% kept HA1 GLY 58 - HN LYS+ 55 7.43 +/- 1.75 19.450% * 12.8685% (0.31 1.03 0.02) = 5.303% kept HG2 GLN 102 - HN LYS+ 55 15.19 +/- 5.51 2.012% * 5.8127% (0.64 0.22 0.02) = 0.248% kept HB2 GLU- 50 - HN LYS+ 55 9.28 +/- 2.20 10.510% * 0.1244% (0.15 0.02 0.02) = 0.028% HG2 GLN 16 - HN LYS+ 55 17.09 +/- 3.56 1.043% * 0.6735% (0.83 0.02 0.02) = 0.015% HB3 PRO 104 - HN LYS+ 55 18.63 +/- 5.13 0.932% * 0.6994% (0.86 0.02 0.02) = 0.014% HG2 MET 126 - HN LYS+ 55 27.87 +/-10.54 0.803% * 0.7443% (0.92 0.02 0.02) = 0.013% HB2 LYS+ 113 - HN LYS+ 55 23.85 +/- 7.76 0.756% * 0.6162% (0.76 0.02 0.02) = 0.010% HG3 GLN 16 - HN LYS+ 55 17.30 +/- 4.13 1.034% * 0.3315% (0.41 0.02 0.02) = 0.007% HB2 ASP- 82 - HN LYS+ 55 22.50 +/- 5.55 0.605% * 0.5538% (0.68 0.02 0.02) = 0.007% HG2 PRO 104 - HN LYS+ 55 17.72 +/- 4.75 1.273% * 0.1795% (0.22 0.02 0.02) = 0.005% HG3 GLU- 109 - HN LYS+ 55 23.59 +/- 7.54 1.205% * 0.1795% (0.22 0.02 0.02) = 0.005% HG3 MET 126 - HN LYS+ 55 27.34 +/-10.73 0.931% * 0.2242% (0.28 0.02 0.02) = 0.004% HB3 GLU- 75 - HN LYS+ 55 19.35 +/- 4.15 0.803% * 0.2059% (0.25 0.02 0.02) = 0.004% HG3 GLU- 107 - HN LYS+ 55 25.07 +/- 6.44 0.580% * 0.1091% (0.13 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.04 A, kept. Peak 419 (1.28, 7.81, 122.18 ppm): 5 chemical-shift based assignments, quality = 0.76, support = 3.75, residual support = 20.3: * O HB2 LYS+ 55 - HN LYS+ 55 3.12 +/- 0.53 85.345% * 99.6133% (0.76 10.0 3.75 20.35) = 99.984% kept HG2 LYS+ 32 - HN LYS+ 55 15.37 +/- 4.55 6.498% * 0.0895% (0.68 1.0 0.02 0.02) = 0.007% QG2 THR 46 - HN LYS+ 55 12.29 +/- 2.73 4.342% * 0.0686% (0.52 1.0 0.02 0.02) = 0.004% HB3 LEU 74 - HN LYS+ 55 17.00 +/- 4.21 2.020% * 0.1292% (0.99 1.0 0.02 0.02) = 0.003% HG LEU 74 - HN LYS+ 55 16.13 +/- 3.71 1.795% * 0.0994% (0.76 1.0 0.02 0.02) = 0.002% Distance limit 4.72 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 = 0.697, support = 0.02, residual support = 0.0756: HD3 LYS+ 32 - HN LYS+ 55 16.08 +/- 5.00 9.880% * 16.9049% (0.99 0.02 0.02) = 22.746% kept HG3 LYS+ 110 - HN LYS+ 55 23.19 +/- 8.83 9.140% * 14.2462% (0.83 0.02 0.02) = 17.732% kept HB3 LEU 17 - HN LYS+ 55 18.08 +/- 4.40 6.377% * 16.1341% (0.94 0.02 0.02) = 14.011% kept HG2 LYS+ 110 - HN LYS+ 55 23.36 +/- 8.73 5.422% * 13.6572% (0.80 0.02 0.02) = 10.085% kept HB3 LYS+ 32 - HN LYS+ 55 16.71 +/- 4.16 4.416% * 13.0346% (0.76 0.02 0.02) = 7.839% kept HG3 LYS+ 60 - HN LYS+ 55 11.73 +/- 3.57 17.490% * 2.9870% (0.17 0.02 0.38) = 7.115% kept HG LEU 23 - HN LYS+ 55 10.33 +/- 2.40 18.412% * 2.6316% (0.15 0.02 0.02) = 6.599% kept HB ILE 100 - HN LYS+ 55 15.70 +/- 4.38 8.459% * 3.3753% (0.20 0.02 0.02) = 3.888% kept HB2 LEU 67 - HN LYS+ 55 15.14 +/- 3.24 7.658% * 3.3753% (0.20 0.02 0.02) = 3.520% kept HG12 ILE 101 - HN LYS+ 55 16.97 +/- 5.36 7.291% * 3.3753% (0.20 0.02 0.02) = 3.351% kept HG3 LYS+ 78 - HN LYS+ 55 24.69 +/- 4.66 1.697% * 7.6467% (0.45 0.02 0.02) = 1.768% kept HB ILE 19 - HN LYS+ 55 17.04 +/- 3.51 3.758% * 2.6316% (0.15 0.02 2.25) = 1.347% kept Distance limit 4.51 A violated in 15 structures by 2.88 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 Reference assignment not found: HN ILE 48 - HN VAL 47 Peak 432 (0.10, 7.32, 122.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (2.14, 7.32, 122.31 ppm): 9 chemical-shift based assignments, quality = 0.979, support = 4.72, residual support = 46.5: * O HB VAL 47 - HN VAL 47 2.62 +/- 0.49 80.064% * 99.5565% (0.98 10.0 4.72 46.50) = 99.990% kept HB2 ASP- 28 - HN VAL 47 11.11 +/- 3.49 3.010% * 0.0996% (0.98 1.0 0.02 0.02) = 0.004% HG3 GLN 102 - HN VAL 47 14.49 +/- 3.32 1.683% * 0.1007% (0.99 1.0 0.02 0.02) = 0.002% HB3 LEU 43 - HN VAL 47 6.93 +/- 1.74 8.525% * 0.0157% (0.15 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN VAL 47 17.33 +/- 3.91 0.842% * 0.0758% (0.75 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 47 10.73 +/- 1.94 2.278% * 0.0239% (0.24 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HN VAL 47 12.62 +/- 3.69 2.667% * 0.0178% (0.17 1.0 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN VAL 47 22.70 +/- 4.52 0.368% * 0.0848% (0.83 1.0 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 47 15.66 +/- 2.55 0.562% * 0.0253% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.99, support = 3.23, residual support = 16.3: * HB THR 46 - HN VAL 47 3.14 +/- 0.64 92.630% * 97.2774% (0.99 3.24 16.29) = 99.964% kept HA LYS+ 55 - HN VAL 47 12.67 +/- 2.64 2.545% * 0.6013% (0.99 0.02 0.02) = 0.017% HA CYS 123 - HN VAL 47 22.64 +/- 5.68 0.960% * 0.4636% (0.76 0.02 0.02) = 0.005% HA ASN 89 - HN VAL 47 15.53 +/- 2.69 1.104% * 0.3613% (0.59 0.02 0.02) = 0.004% HA SER 77 - HN VAL 47 21.28 +/- 4.29 0.619% * 0.5262% (0.87 0.02 0.02) = 0.004% HA VAL 73 - HN VAL 47 15.88 +/- 2.45 1.114% * 0.2396% (0.39 0.02 0.02) = 0.003% HA ASN 76 - HN VAL 47 20.27 +/- 3.49 0.626% * 0.3435% (0.57 0.02 0.02) = 0.002% HA LYS+ 78 - HN VAL 47 23.56 +/- 4.31 0.402% * 0.1872% (0.31 0.02 0.02) = 0.001% Distance limit 4.48 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 = 4.49, residual support = 16.3: * T HN THR 46 - HN VAL 47 2.84 +/- 0.38 96.377% * 99.7488% (0.83 10.00 4.49 16.29) = 99.998% kept HN VAL 87 - HN VAL 47 17.55 +/- 3.28 0.859% * 0.0956% (0.80 1.00 0.02 0.02) = 0.001% HN ALA 37 - HN VAL 47 15.46 +/- 2.35 0.905% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN VAL 47 23.90 +/- 6.90 0.787% * 0.0369% (0.31 1.00 0.02 0.02) = 0.000% HN SER 124 - HN VAL 47 22.78 +/- 6.04 0.474% * 0.0448% (0.37 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 47 18.66 +/- 3.38 0.598% * 0.0332% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.8, support = 4.48, residual support = 46.5: QG1 VAL 47 - HN VAL 47 2.50 +/- 0.74 53.631% * 41.9888% (0.73 4.38 46.50) = 56.009% kept * QG2 VAL 47 - HN VAL 47 3.25 +/- 0.57 32.265% * 54.7300% (0.90 4.62 46.50) = 43.920% kept QD1 LEU 67 - HN VAL 47 6.95 +/- 1.82 3.937% * 0.1710% (0.65 0.02 0.02) = 0.017% HG LEU 74 - HN VAL 47 13.79 +/- 2.90 0.429% * 1.3364% (0.53 0.19 0.02) = 0.014% HG13 ILE 68 - HN VAL 47 8.94 +/- 2.04 2.344% * 0.1496% (0.57 0.02 0.02) = 0.009% QG1 VAL 122 - HN VAL 47 18.37 +/- 5.50 1.035% * 0.2591% (0.98 0.02 0.02) = 0.007% QG1 VAL 40 - HN VAL 47 9.75 +/- 1.60 1.130% * 0.2208% (0.83 0.02 0.02) = 0.006% QG2 VAL 122 - HN VAL 47 18.64 +/- 5.49 1.080% * 0.1496% (0.57 0.02 0.02) = 0.004% QG2 VAL 105 - HN VAL 47 14.03 +/- 3.17 0.746% * 0.2020% (0.76 0.02 0.02) = 0.004% QG2 VAL 87 - HN VAL 47 15.17 +/- 3.40 0.854% * 0.1603% (0.61 0.02 0.02) = 0.003% QG2 VAL 125 - HN VAL 47 20.50 +/- 6.04 0.377% * 0.2293% (0.87 0.02 0.02) = 0.002% QG2 ILE 100 - HN VAL 47 11.31 +/- 3.29 1.121% * 0.0735% (0.28 0.02 0.02) = 0.002% QG1 VAL 80 - HN VAL 47 18.14 +/- 3.66 0.250% * 0.2637% (1.00 0.02 0.02) = 0.002% QD1 LEU 90 - HN VAL 47 15.04 +/- 3.36 0.801% * 0.0659% (0.25 0.02 0.02) = 0.001% Distance limit 4.83 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 = 0.941, support = 4.42, residual support = 16.2: * QG2 THR 46 - HN VAL 47 3.05 +/- 0.61 76.539% * 90.7277% (0.94 4.44 16.29) = 99.465% kept HG2 LYS+ 32 - HN VAL 47 11.43 +/- 4.06 14.033% * 1.4316% (0.25 0.27 0.02) = 0.288% kept QB ALA 103 - HN VAL 47 11.47 +/- 2.54 2.718% * 4.0432% (0.41 0.46 0.02) = 0.157% kept HG LEU 74 - HN VAL 47 13.79 +/- 2.90 1.344% * 3.0208% (0.73 0.19 0.02) = 0.058% HB2 LYS+ 55 - HN VAL 47 13.05 +/- 3.16 4.199% * 0.4309% (1.00 0.02 0.02) = 0.026% HB3 LEU 74 - HN VAL 47 14.98 +/- 2.59 1.167% * 0.3458% (0.80 0.02 0.02) = 0.006% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 438 (3.08, 7.32, 122.31 ppm): 4 chemical-shift based assignments, quality = 0.525, support = 4.15, residual support = 46.5: O HA VAL 47 - HN VAL 47 2.83 +/- 0.08 95.204% * 99.7323% (0.53 10.0 4.15 46.50) = 99.996% kept HA1 GLY 58 - HN VAL 47 10.73 +/- 1.94 3.210% * 0.0664% (0.35 1.0 0.02 0.02) = 0.002% HB3 ASP- 25 - HN VAL 47 15.28 +/- 2.74 0.962% * 0.1302% (0.69 1.0 0.02 0.02) = 0.001% HB3 HIS+ 8 - HN VAL 47 19.28 +/- 4.42 0.624% * 0.0711% (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 439 (8.48, 8.48, 122.22 ppm): 1 diagonal assignment: HN LYS+ 113 - HN LYS+ 113 (0.33) kept Peak 440 (4.37, 8.48, 122.22 ppm): 16 chemical-shift based assignments, quality = 0.433, support = 0.371, residual support = 0.02: HA ASN 89 - HN LYS+ 113 12.18 +/- 2.15 9.765% * 64.1819% (0.43 0.49 0.02) = 75.244% kept HA LYS+ 117 - HN LYS+ 113 11.10 +/- 1.90 14.135% * 3.0364% (0.49 0.02 0.02) = 5.153% kept HA VAL 73 - HN LYS+ 113 15.24 +/- 4.18 8.907% * 3.3857% (0.55 0.02 0.02) = 3.620% kept HA2 GLY 26 - HN LYS+ 113 18.54 +/- 6.26 7.106% * 3.2675% (0.53 0.02 0.02) = 2.788% kept HA MET 1 - HN LYS+ 113 26.58 +/- 9.07 6.609% * 2.7111% (0.44 0.02 0.02) = 2.151% kept HA ASN 57 - HN LYS+ 113 22.20 +/- 6.56 5.806% * 2.7111% (0.44 0.02 0.02) = 1.890% kept HA1 GLY 26 - HN LYS+ 113 18.53 +/- 6.18 6.597% * 2.3257% (0.38 0.02 0.02) = 1.842% kept HB3 HIS+ 4 - HN LYS+ 113 24.87 +/- 7.43 3.018% * 3.3782% (0.55 0.02 0.02) = 1.224% kept HA SER 88 - HN LYS+ 113 11.50 +/- 2.63 11.611% * 0.8442% (0.14 0.02 0.02) = 1.177% kept HA THR 38 - HN LYS+ 113 22.22 +/- 5.99 2.813% * 3.2675% (0.53 0.02 0.02) = 1.104% kept HA ALA 37 - HN LYS+ 113 23.73 +/- 6.70 2.861% * 2.8280% (0.46 0.02 0.02) = 0.971% kept HA TRP 51 - HN LYS+ 113 21.54 +/- 5.74 3.385% * 1.9169% (0.31 0.02 0.02) = 0.779% kept HA VAL 94 - HN LYS+ 113 14.48 +/- 4.79 11.360% * 0.5224% (0.08 0.02 0.02) = 0.712% kept HA HIS+ 3 - HN LYS+ 113 24.91 +/- 6.95 2.762% * 1.9169% (0.31 0.02 0.02) = 0.636% kept HA LYS+ 60 - HN LYS+ 113 22.87 +/- 5.06 1.570% * 3.0364% (0.49 0.02 0.02) = 0.572% kept HB THR 61 - HN LYS+ 113 23.23 +/- 4.91 1.695% * 0.6700% (0.11 0.02 0.02) = 0.136% kept Distance limit 3.56 A violated in 18 structures by 4.00 A, eliminated. Peak unassigned. Peak 441 (4.78, 8.48, 122.22 ppm): 5 chemical-shift based assignments, quality = 0.519, support = 3.94, residual support = 18.7: O HA LYS+ 113 - HN LYS+ 113 2.62 +/- 0.26 87.567% * 99.0396% (0.52 10.0 3.94 18.71) = 99.978% kept HA ASN 89 - HN LYS+ 113 12.18 +/- 2.15 1.236% * 0.6531% (0.14 1.0 0.49 0.02) = 0.009% HA ASP- 115 - HN LYS+ 113 7.00 +/- 0.76 5.479% * 0.0990% (0.52 1.0 0.02 0.02) = 0.006% HA PRO 116 - HN LYS+ 113 8.98 +/- 1.48 4.191% * 0.1045% (0.55 1.0 0.02 0.02) = 0.005% HA ASN 15 - HN LYS+ 113 19.35 +/- 4.73 1.527% * 0.1038% (0.54 1.0 0.02 0.02) = 0.002% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.76, 8.48, 122.22 ppm): 9 chemical-shift based assignments, quality = 0.427, support = 0.02, residual support = 0.02: HB VAL 94 - HN LYS+ 113 14.34 +/- 4.57 14.221% * 17.8772% (0.52 0.02 0.02) = 21.668% kept HB2 ARG+ 84 - HN LYS+ 113 14.12 +/- 4.17 13.174% * 18.7313% (0.54 0.02 0.02) = 21.031% kept HB3 GLU- 18 - HN LYS+ 113 15.58 +/- 6.45 12.338% * 13.7231% (0.40 0.02 0.02) = 14.431% kept HB3 PRO 116 - HN LYS+ 113 8.99 +/- 1.95 28.281% * 5.8330% (0.17 0.02 0.02) = 14.060% kept HB2 HIS+ 7 - HN LYS+ 113 24.53 +/- 7.41 8.903% * 18.2384% (0.53 0.02 0.02) = 13.840% kept HB3 ARG+ 53 - HN LYS+ 113 23.22 +/- 7.86 8.392% * 13.7231% (0.40 0.02 0.02) = 9.815% kept HG2 PRO 31 - HN LYS+ 113 16.41 +/- 3.46 6.104% * 5.2545% (0.15 0.02 0.02) = 2.734% kept HB3 GLU- 50 - HN LYS+ 113 20.56 +/- 5.93 6.893% * 3.3097% (0.10 0.02 0.02) = 1.945% kept HB3 LYS+ 63 - HN LYS+ 113 25.20 +/- 4.21 1.694% * 3.3097% (0.10 0.02 0.02) = 0.478% kept Distance limit 4.32 A violated in 16 structures by 3.06 A, eliminated. Peak unassigned. 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 = 0.996, support = 4.58, residual support = 42.8: O HB3 LYS+ 72 - HN LYS+ 72 3.06 +/- 0.43 66.717% * 96.3497% (1.00 10.0 4.59 42.93) = 99.658% kept HB VAL 73 - HN LYS+ 72 6.32 +/- 0.44 8.366% * 1.7800% (0.17 1.0 2.11 16.99) = 0.231% kept HB2 LYS+ 66 - HN LYS+ 72 12.62 +/- 3.17 3.828% * 1.5704% (0.80 1.0 0.41 0.02) = 0.093% HB2 PRO 104 - HN LYS+ 72 8.89 +/- 2.96 8.018% * 0.0961% (1.00 1.0 0.02 0.02) = 0.012% HB3 ARG+ 84 - HN LYS+ 72 14.67 +/- 3.76 8.742% * 0.0191% (0.20 1.0 0.02 0.02) = 0.003% HG3 PRO 112 - HN LYS+ 72 16.32 +/- 5.26 1.688% * 0.0623% (0.65 1.0 0.02 0.02) = 0.002% HB3 PRO 59 - HN LYS+ 72 17.88 +/- 4.00 0.764% * 0.0623% (0.65 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN LYS+ 72 17.63 +/- 3.66 0.683% * 0.0432% (0.45 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LYS+ 72 16.79 +/- 4.80 1.195% * 0.0169% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.492, support = 2.93, residual support = 16.1: QG2 VAL 94 - HN LYS+ 72 3.80 +/- 2.98 49.544% * 50.4935% (0.49 3.46 21.51) = 74.224% kept QD1 ILE 19 - HN LYS+ 72 5.87 +/- 2.38 24.239% * 19.7602% (0.41 1.60 0.54) = 14.211% kept HG12 ILE 19 - HN LYS+ 72 7.24 +/- 2.81 13.101% * 22.8065% (0.53 1.45 0.54) = 8.865% kept QG1 VAL 62 - HN LYS+ 72 12.75 +/- 3.37 13.115% * 6.9397% (0.96 0.24 0.02) = 2.700% kept Distance limit 4.20 A violated in 0 structures by 0.07 A, kept. Peak 446 (1.49, 7.96, 122.12 ppm): 6 chemical-shift based assignments, quality = 0.48, support = 4.26, residual support = 39.2: * O HB2 LYS+ 72 - HN LYS+ 72 3.18 +/- 0.60 40.122% * 67.6034% (0.45 10.0 4.41 42.93) = 78.375% kept HG3 LYS+ 72 - HN LYS+ 72 3.58 +/- 0.69 33.711% * 12.7853% (0.34 1.0 4.97 42.93) = 12.454% kept QB ALA 70 - HN LYS+ 72 4.38 +/- 0.88 20.083% * 15.2202% (0.96 1.0 2.09 2.13) = 8.832% kept HB3 LEU 67 - HN LYS+ 72 10.37 +/- 1.65 2.561% * 2.5288% (0.45 1.0 0.75 0.02) = 0.187% kept HG LEU 74 - HN LYS+ 72 7.95 +/- 1.33 2.926% * 1.7770% (0.23 1.0 1.01 2.18) = 0.150% kept HD3 LYS+ 108 - HN LYS+ 72 15.27 +/- 3.80 0.597% * 0.0854% (0.57 1.0 0.02 0.02) = 0.001% Distance limit 4.10 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 = 0.78, support = 1.32, residual support = 1.64: T HN SER 69 - HN LYS+ 72 5.34 +/- 0.87 40.093% * 54.6591% (0.87 10.00 0.24 0.42) = 52.072% kept HN THR 95 - HN LYS+ 72 6.03 +/- 3.59 44.720% * 45.0613% (0.69 1.00 2.49 2.97) = 47.883% kept HN LYS+ 32 - HN LYS+ 72 10.73 +/- 2.77 12.598% * 0.1172% (0.22 1.00 0.02 0.02) = 0.035% HN ASN 57 - HN LYS+ 72 18.35 +/- 3.87 2.588% * 0.1624% (0.31 1.00 0.02 0.02) = 0.010% Distance limit 4.36 A violated in 0 structures by 0.31 A, kept. Peak 448 (4.57, 7.96, 122.12 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.63, residual support = 42.9: * O HA LYS+ 72 - HN LYS+ 72 2.93 +/- 0.01 82.367% * 99.3869% (1.00 10.0 4.63 42.93) = 99.952% kept HA ASN 89 - HN LYS+ 72 8.93 +/- 3.07 8.209% * 0.4359% (0.51 1.0 0.17 0.02) = 0.044% HA LEU 17 - HN LYS+ 72 11.44 +/- 3.47 5.516% * 0.0307% (0.31 1.0 0.02 0.02) = 0.002% HA LEU 9 - HN LYS+ 72 18.35 +/- 6.28 1.476% * 0.0643% (0.65 1.0 0.02 0.02) = 0.001% HA THR 79 - HN LYS+ 72 14.69 +/- 3.43 2.156% * 0.0339% (0.34 1.0 0.02 0.02) = 0.001% HA ASP- 25 - HN LYS+ 72 20.90 +/- 2.77 0.276% * 0.0484% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.643, support = 3.6, residual support = 14.8: O HA1 GLY 71 - HN LYS+ 72 2.77 +/- 0.37 57.274% * 95.4427% (0.65 10.0 3.63 14.96) = 98.843% kept HB2 SER 69 - HN LYS+ 72 6.64 +/- 1.69 16.519% * 3.5842% (0.37 1.0 1.29 0.42) = 1.071% kept HA ASN 89 - HN LYS+ 72 8.93 +/- 3.07 5.934% * 0.4977% (0.39 1.0 0.17 0.02) = 0.053% HD3 PRO 31 - HN LYS+ 72 8.98 +/- 3.18 14.181% * 0.0895% (0.61 1.0 0.02 0.02) = 0.023% HA VAL 62 - HN LYS+ 72 14.73 +/- 3.52 2.656% * 0.1128% (0.76 1.0 0.02 0.02) = 0.005% HA VAL 80 - HN LYS+ 72 12.62 +/- 3.03 1.340% * 0.1462% (0.99 1.0 0.02 0.02) = 0.004% HB THR 79 - HN LYS+ 72 15.33 +/- 3.52 0.717% * 0.0607% (0.41 1.0 0.02 0.02) = 0.001% HA THR 39 - HN LYS+ 72 12.96 +/- 1.86 0.730% * 0.0328% (0.22 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 72 14.33 +/- 2.94 0.649% * 0.0335% (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 450 (4.12, 7.96, 122.12 ppm): 10 chemical-shift based assignments, quality = 0.596, support = 3.6, residual support = 14.6: O HA2 GLY 71 - HN LYS+ 72 3.55 +/- 0.10 41.729% * 93.4085% (0.61 10.0 3.63 14.96) = 97.113% kept HA ALA 70 - HN LYS+ 72 4.73 +/- 1.01 22.845% * 4.5143% (0.20 1.0 2.96 2.13) = 2.569% kept HA ASN 89 - HN LYS+ 72 8.93 +/- 3.07 7.437% * 1.3178% (0.99 1.0 0.17 0.02) = 0.244% kept HB THR 106 - HN LYS+ 72 11.53 +/- 4.60 9.280% * 0.1457% (0.94 1.0 0.02 0.02) = 0.034% HA VAL 105 - HN LYS+ 72 9.46 +/- 4.00 10.022% * 0.0750% (0.49 1.0 0.02 0.02) = 0.019% HA LYS+ 44 - HN LYS+ 72 12.05 +/- 3.02 3.557% * 0.0872% (0.57 1.0 0.02 0.02) = 0.008% HD2 PRO 59 - HN LYS+ 72 17.57 +/- 3.74 1.262% * 0.1233% (0.80 1.0 0.02 0.02) = 0.004% HA THR 46 - HN LYS+ 72 15.92 +/- 3.05 1.281% * 0.1177% (0.76 1.0 0.02 0.02) = 0.004% HB2 SER 88 - HN LYS+ 72 11.96 +/- 3.06 1.880% * 0.0578% (0.37 1.0 0.02 0.02) = 0.003% HA ARG+ 53 - HN LYS+ 72 21.95 +/- 4.41 0.706% * 0.1526% (0.99 1.0 0.02 0.02) = 0.003% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.38, 8.39, 122.01 ppm): 13 chemical-shift based assignments, quality = 0.12, support = 0.02, residual support = 0.0445: HA VAL 73 - HN GLU- 109 14.19 +/- 4.16 17.469% * 11.2018% (0.14 0.02 0.02) = 22.745% kept HA SER 88 - HN GLU- 109 12.11 +/- 3.68 20.585% * 9.0702% (0.12 0.02 0.13) = 21.701% kept HA ASN 89 - HN GLU- 109 12.60 +/- 1.32 13.082% * 8.6084% (0.11 0.02 0.02) = 13.089% kept HA TRP 51 - HN GLU- 109 24.39 +/- 5.46 6.929% * 11.3022% (0.14 0.02 0.02) = 9.103% kept HA ASN 57 - HN GLU- 109 23.31 +/- 6.30 6.609% * 10.7152% (0.14 0.02 0.02) = 8.231% kept HA LYS+ 60 - HN GLU- 109 23.88 +/- 5.42 4.737% * 9.8256% (0.12 0.02 0.02) = 5.410% kept HA ALA 37 - HN GLU- 109 24.62 +/- 6.20 3.996% * 10.4564% (0.13 0.02 0.02) = 4.856% kept HA THR 38 - HN GLU- 109 23.12 +/- 5.77 4.568% * 8.6566% (0.11 0.02 0.02) = 4.596% kept HA LYS+ 117 - HN GLU- 109 17.11 +/- 3.76 8.302% * 3.8638% (0.05 0.02 0.02) = 3.729% kept HB3 HIS+ 4 - HN GLU- 109 25.71 +/- 7.63 3.572% * 6.4130% (0.08 0.02 0.02) = 2.662% kept HA2 GLY 26 - HN GLU- 109 21.72 +/- 4.53 3.548% * 5.0784% (0.06 0.02 0.02) = 2.094% kept HA1 GLY 26 - HN GLU- 109 21.83 +/- 4.53 3.933% * 1.9838% (0.03 0.02 0.02) = 0.907% kept HA MET 1 - HN GLU- 109 27.08 +/- 8.49 2.671% * 2.8245% (0.04 0.02 0.02) = 0.877% kept Distance limit 4.82 A violated in 19 structures by 3.85 A, eliminated. Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 17 chemical-shift based assignments, quality = 0.138, support = 2.9, residual support = 24.6: * O HB2 GLU- 109 - HN GLU- 109 3.13 +/- 0.46 42.392% * 90.2507% (0.14 10.0 2.84 26.29) = 91.001% kept HB3 LYS+ 108 - HN GLU- 109 3.26 +/- 0.93 41.545% * 9.0896% (0.08 1.0 3.56 7.67) = 8.982% kept HB3 LYS+ 113 - HN GLU- 109 11.81 +/- 2.88 4.474% * 0.0475% (0.08 1.0 0.02 0.02) = 0.005% HB VAL 73 - HN GLU- 109 13.89 +/- 5.16 2.734% * 0.0690% (0.11 1.0 0.02 0.02) = 0.004% HD3 LYS+ 72 - HN GLU- 109 15.69 +/- 4.87 0.869% * 0.0885% (0.14 1.0 0.02 0.02) = 0.002% HB3 PRO 59 - HN GLU- 109 23.70 +/- 6.46 2.029% * 0.0225% (0.04 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN GLU- 109 23.81 +/- 6.07 1.151% * 0.0371% (0.06 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN GLU- 109 9.90 +/- 1.58 1.892% * 0.0225% (0.04 1.0 0.02 0.02) = 0.001% HD3 LYS+ 117 - HN GLU- 109 19.15 +/- 3.95 0.302% * 0.0783% (0.12 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HN GLU- 109 17.87 +/- 3.66 0.420% * 0.0547% (0.09 1.0 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN GLU- 109 17.73 +/- 3.68 0.451% * 0.0475% (0.08 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN GLU- 109 14.92 +/- 3.32 0.588% * 0.0179% (0.03 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN GLU- 109 23.77 +/- 3.83 0.157% * 0.0655% (0.10 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 109 17.19 +/- 3.25 0.498% * 0.0201% (0.03 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN GLU- 109 25.53 +/- 7.86 0.147% * 0.0439% (0.07 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 109 21.53 +/- 3.71 0.243% * 0.0139% (0.02 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN GLU- 109 26.25 +/- 4.60 0.108% * 0.0308% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.88 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 = 5.05, residual support = 36.4: * O HA LEU 67 - HN ILE 68 2.79 +/- 0.23 100.000% *100.0000% (1.00 10.0 5.05 36.42) = 100.000% kept Distance limit 3.80 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 = 0.904, support = 4.89, residual support = 37.7: * HG13 ILE 68 - HN ILE 68 4.06 +/- 0.63 21.228% * 48.3877% (0.90 5.79 41.38) = 50.354% kept QD1 LEU 67 - HN ILE 68 3.84 +/- 0.69 25.720% * 36.2223% (0.94 4.11 36.42) = 45.671% kept HG LEU 74 - HN ILE 68 9.88 +/- 2.89 5.429% * 13.2633% (0.55 2.57 6.22) = 3.530% kept QG1 VAL 47 - HN ILE 68 6.39 +/- 3.00 16.078% * 0.1826% (0.98 0.02 0.02) = 0.144% kept QG2 VAL 99 - HN ILE 68 9.85 +/- 2.21 3.699% * 0.6780% (0.31 0.24 0.29) = 0.123% kept QG2 VAL 47 - HN ILE 68 7.04 +/- 3.15 13.339% * 0.1055% (0.57 0.02 0.02) = 0.069% QG2 VAL 73 - HN ILE 68 10.65 +/- 2.60 3.122% * 0.2721% (0.34 0.09 0.02) = 0.042% QG1 VAL 40 - HN ILE 68 7.37 +/- 1.43 4.430% * 0.0907% (0.49 0.02 0.02) = 0.020% QG2 VAL 105 - HN ILE 68 11.13 +/- 1.97 1.455% * 0.1846% (0.99 0.02 0.02) = 0.013% QG1 VAL 122 - HN ILE 68 15.67 +/- 6.07 1.887% * 0.1353% (0.73 0.02 0.02) = 0.013% QG1 VAL 80 - HN ILE 68 15.28 +/- 3.72 1.141% * 0.1616% (0.87 0.02 0.02) = 0.009% QG2 VAL 87 - HN ILE 68 13.55 +/- 2.85 1.013% * 0.1720% (0.92 0.02 0.02) = 0.009% QG2 VAL 125 - HN ILE 68 17.93 +/- 6.30 0.486% * 0.0980% (0.53 0.02 0.02) = 0.002% QG2 VAL 122 - HN ILE 68 15.94 +/- 5.75 0.974% * 0.0464% (0.25 0.02 0.02) = 0.002% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.70, 8.87, 121.88 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 2.83, residual support = 28.9: * HG LEU 67 - HN ILE 68 3.97 +/- 0.91 29.260% * 53.9535% (1.00 3.31 36.42) = 73.246% kept QD1 ILE 19 - HN ILE 68 5.50 +/- 1.33 17.494% * 18.6179% (0.73 1.57 9.28) = 15.111% kept HG12 ILE 19 - HN ILE 68 6.70 +/- 1.67 9.937% * 18.4470% (0.61 1.87 9.28) = 8.505% kept QG2 ILE 48 - HN ILE 68 6.27 +/- 1.60 11.221% * 3.6006% (0.73 0.30 0.02) = 1.875% kept QG2 VAL 94 - HN ILE 68 8.25 +/- 2.35 10.436% * 1.3719% (0.65 0.13 0.02) = 0.664% kept QG2 ILE 101 - HN ILE 68 9.83 +/- 2.71 3.432% * 3.2110% (0.83 0.24 0.02) = 0.511% kept QG2 VAL 40 - HN ILE 68 7.23 +/- 1.44 6.951% * 0.0906% (0.28 0.02 0.02) = 0.029% QG1 VAL 62 - HN ILE 68 7.47 +/- 1.98 8.932% * 0.0571% (0.17 0.02 0.02) = 0.024% HG2 PRO 59 - HN ILE 68 12.69 +/- 2.57 1.473% * 0.3252% (1.00 0.02 0.02) = 0.022% HB2 LEU 9 - HN ILE 68 16.70 +/- 4.97 0.864% * 0.3252% (1.00 0.02 0.02) = 0.013% Distance limit 4.60 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 = 5.09, residual support = 33.9: * HB2 LEU 67 - HN ILE 68 2.92 +/- 0.72 63.432% * 66.2325% (1.00 5.32 36.42) = 93.124% kept HB ILE 100 - HN ILE 68 10.56 +/- 4.09 9.449% * 27.0732% (1.00 2.18 0.37) = 5.671% kept HB3 MET 97 - HN ILE 68 9.38 +/- 3.35 15.037% * 2.8222% (0.25 0.91 0.43) = 0.941% kept HG12 ILE 101 - HN ILE 68 11.45 +/- 3.30 3.769% * 2.9340% (1.00 0.24 0.02) = 0.245% kept HG LEU 23 - HN ILE 68 12.44 +/- 1.87 1.058% * 0.2466% (0.99 0.02 0.02) = 0.006% HD3 LYS+ 32 - HN ILE 68 10.16 +/- 2.19 3.190% * 0.0620% (0.25 0.02 0.02) = 0.004% HB3 ARG+ 22 - HN ILE 68 11.49 +/- 2.13 1.558% * 0.0768% (0.31 0.02 1.57) = 0.003% HB3 LEU 17 - HN ILE 68 13.35 +/- 2.42 1.378% * 0.0849% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 78 - HN ILE 68 19.89 +/- 4.18 0.366% * 0.2158% (0.87 0.02 0.02) = 0.002% HG3 LYS+ 110 - HN ILE 68 18.86 +/- 3.64 0.413% * 0.1211% (0.49 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN ILE 68 19.06 +/- 3.51 0.350% * 0.1309% (0.53 0.02 0.02) = 0.001% Distance limit 4.30 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 = 0.664, support = 2.27, residual support = 7.02: HD3 LYS+ 20 - HN ILE 68 8.69 +/- 2.20 9.980% * 25.9740% (0.76 2.21 6.80) = 26.468% kept HB3 LYS+ 20 - HN ILE 68 7.97 +/- 1.65 8.685% * 26.7861% (0.76 2.28 6.80) = 23.755% kept HB2 LYS+ 20 - HN ILE 68 7.97 +/- 1.66 9.094% * 18.6433% (0.98 1.24 6.80) = 17.312% kept HG LEU 74 - HN ILE 68 9.88 +/- 2.89 8.980% * 18.7425% (0.47 2.57 6.22) = 17.185% kept HG13 ILE 19 - HN ILE 68 6.27 +/- 1.62 16.028% * 8.9305% (0.17 3.32 9.28) = 14.615% kept QG2 THR 39 - HN ILE 68 7.47 +/- 2.29 13.266% * 0.2903% (0.94 0.02 0.02) = 0.393% kept QG2 THR 38 - HN ILE 68 6.77 +/- 2.09 12.772% * 0.0683% (0.22 0.02 0.02) = 0.089% QB ALA 42 - HN ILE 68 6.60 +/- 0.83 9.472% * 0.0853% (0.28 0.02 0.02) = 0.083% QB ALA 91 - HN ILE 68 12.06 +/- 3.25 3.605% * 0.1047% (0.34 0.02 0.02) = 0.039% HG3 ARG+ 22 - HN ILE 68 12.18 +/- 2.63 5.582% * 0.0607% (0.20 0.02 1.57) = 0.035% QB ALA 37 - HN ILE 68 11.46 +/- 2.01 2.046% * 0.0683% (0.22 0.02 0.02) = 0.014% HG2 LYS+ 78 - HN ILE 68 20.23 +/- 4.20 0.491% * 0.2458% (0.80 0.02 0.02) = 0.012% Distance limit 4.71 A violated in 0 structures by 0.12 A, kept. Peak 459 (1.19, 8.87, 121.88 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 5.6, residual support = 41.0: * O HB ILE 68 - HN ILE 68 2.39 +/- 0.39 84.698% * 85.4357% (1.00 10.0 5.64 41.38) = 99.012% kept HG LEU 74 - HN ILE 68 9.88 +/- 2.89 5.344% * 10.5415% (0.96 1.0 2.57 6.22) = 0.771% kept HB3 LYS+ 66 - HN ILE 68 7.08 +/- 0.56 3.996% * 3.9125% (0.65 1.0 1.42 0.02) = 0.214% kept HB2 LEU 74 - HN ILE 68 10.67 +/- 3.01 4.167% * 0.0518% (0.61 1.0 0.02 6.22) = 0.003% QG2 THR 106 - HN ILE 68 14.25 +/- 2.24 0.792% * 0.0416% (0.49 1.0 0.02 0.02) = 0.000% HG3 PRO 59 - HN ILE 68 12.81 +/- 2.37 1.002% * 0.0169% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 460 (9.46, 8.87, 121.88 ppm): 2 chemical-shift based assignments, quality = 0.9, support = 0.298, residual support = 3.64: T HN HIS+ 98 - HN ILE 68 9.10 +/- 3.48 39.376% * 93.5243% (0.98 10.00 0.22 3.57) = 90.366% kept HN ALA 70 - HN ILE 68 6.27 +/- 0.69 60.624% * 6.4757% (0.15 1.00 0.99 4.34) = 9.634% kept Distance limit 4.89 A violated in 5 structures by 0.87 A, kept. 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 = 0.517, support = 3.78, residual support = 3.74: HD2 PRO 116 - HN ASP- 115 2.10 +/- 0.45 85.073% * 75.0115% (0.52 3.80 3.77) = 99.292% kept HD2 PRO 86 - HN ASP- 115 10.15 +/- 3.85 2.472% * 9.6865% (0.59 0.43 0.17) = 0.373% kept HA ASN 89 - HN ASP- 115 10.98 +/- 2.17 1.393% * 12.2356% (0.92 0.35 0.02) = 0.265% kept HA THR 96 - HN ASP- 115 16.34 +/- 5.69 5.980% * 0.5446% (0.71 0.02 0.02) = 0.051% HB2 SER 77 - HN ASP- 115 19.46 +/- 4.34 0.350% * 0.6005% (0.78 0.02 0.02) = 0.003% HA LYS+ 44 - HN ASP- 115 18.32 +/- 4.59 0.335% * 0.5963% (0.78 0.02 0.02) = 0.003% HB THR 96 - HN ASP- 115 17.28 +/- 5.56 1.109% * 0.1670% (0.22 0.02 0.02) = 0.003% HA VAL 125 - HN ASP- 115 20.16 +/- 6.38 0.506% * 0.3362% (0.44 0.02 0.02) = 0.003% HA ILE 48 - HN ASP- 115 17.93 +/- 4.60 0.732% * 0.2316% (0.30 0.02 0.02) = 0.003% HB2 SER 85 - HN ASP- 115 11.83 +/- 2.56 0.951% * 0.1670% (0.22 0.02 0.02) = 0.002% HA LEU 74 - HN ASP- 115 13.74 +/- 3.55 0.817% * 0.1313% (0.17 0.02 0.02) = 0.002% HB3 SER 77 - HN ASP- 115 18.82 +/- 3.97 0.282% * 0.2918% (0.38 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 465 (4.78, 8.26, 122.13 ppm): 8 chemical-shift based assignments, quality = 0.979, support = 2.24, residual support = 14.9: * O HA ASP- 115 - HN ASP- 115 2.60 +/- 0.26 68.250% * 89.2665% (0.98 10.0 2.25 15.21) = 97.707% kept HA PRO 116 - HN ASP- 115 4.74 +/- 0.47 14.051% * 9.3351% (0.95 1.0 2.17 3.77) = 2.104% kept HA LYS+ 113 - HN ASP- 115 5.49 +/- 1.11 13.040% * 0.8476% (0.78 1.0 0.24 0.02) = 0.177% kept HA ASN 89 - HN ASP- 115 10.98 +/- 2.17 1.562% * 0.4057% (0.26 1.0 0.35 0.02) = 0.010% HA ASN 15 - HN ASP- 115 18.68 +/- 4.90 0.673% * 0.0875% (0.96 1.0 0.02 0.02) = 0.001% HA MET 118 - HN ASP- 115 9.63 +/- 1.20 1.845% * 0.0177% (0.19 1.0 0.02 0.02) = 0.001% HA VAL 40 - HN ASP- 115 18.65 +/- 4.82 0.358% * 0.0223% (0.24 1.0 0.02 0.02) = 0.000% HA HIS+ 5 - HN ASP- 115 24.91 +/- 6.33 0.222% * 0.0177% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 466 (2.72, 8.26, 122.13 ppm): 6 chemical-shift based assignments, quality = 0.594, support = 2.21, residual support = 15.2: O HB3 ASP- 115 - HN ASP- 115 3.20 +/- 0.48 77.168% * 99.4887% (0.59 10.0 2.21 15.21) = 99.980% kept HE3 LYS+ 20 - HN ASP- 115 13.54 +/- 5.32 13.566% * 0.0365% (0.22 1.0 0.02 0.02) = 0.006% HB3 HIS+ 6 - HN ASP- 115 24.88 +/- 7.10 2.690% * 0.1552% (0.93 1.0 0.02 0.02) = 0.005% HE3 LYS+ 120 - HN ASP- 115 14.67 +/- 4.06 2.401% * 0.0929% (0.55 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HN ASP- 115 19.28 +/- 5.51 1.289% * 0.1593% (0.95 1.0 0.02 0.02) = 0.003% HB3 PHE 21 - HN ASP- 115 15.14 +/- 5.13 2.886% * 0.0674% (0.40 1.0 0.02 0.02) = 0.003% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.78, 8.48, 121.74 ppm): 6 chemical-shift based assignments, quality = 0.493, support = 0.02, residual support = 0.02: HA ASN 15 - HN HIS+ 4 15.88 +/- 6.18 31.307% * 23.2173% (0.54 0.02 0.02) = 43.388% kept HA LYS+ 113 - HN HIS+ 4 25.36 +/- 7.54 13.209% * 21.4800% (0.50 0.02 0.02) = 16.937% kept HA ASP- 115 - HN HIS+ 4 24.67 +/- 6.47 11.388% * 22.4562% (0.52 0.02 0.02) = 15.266% kept HA PRO 116 - HN HIS+ 4 23.42 +/- 5.79 10.921% * 23.2690% (0.54 0.02 0.02) = 15.169% kept HA ASN 89 - HN HIS+ 4 20.29 +/- 5.37 14.893% * 5.9872% (0.14 0.02 0.02) = 5.322% kept HA VAL 40 - HN HIS+ 4 20.00 +/- 5.97 18.283% * 3.5903% (0.08 0.02 0.02) = 3.918% kept Distance limit 4.92 A violated in 20 structures by 6.81 A, eliminated. Peak unassigned. Peak 468 (0.94, 8.48, 121.74 ppm): 10 chemical-shift based assignments, quality = 0.502, support = 0.35, residual support = 0.172: QD1 LEU 17 - HN HIS+ 4 14.20 +/- 5.69 15.992% * 32.8339% (0.50 0.43 0.41) = 38.925% kept QG2 ILE 29 - HN HIS+ 4 12.91 +/- 6.20 17.602% * 23.0079% (0.50 0.30 0.02) = 30.022% kept QG2 VAL 62 - HN HIS+ 4 16.42 +/- 6.30 11.383% * 28.9462% (0.52 0.36 0.02) = 24.426% kept HG3 LYS+ 63 - HN HIS+ 4 22.79 +/- 7.51 3.823% * 7.9550% (0.45 0.12 0.02) = 2.254% kept HG12 ILE 29 - HN HIS+ 4 15.52 +/- 7.59 12.877% * 1.6231% (0.53 0.02 0.02) = 1.549% kept QG2 VAL 99 - HN HIS+ 4 16.54 +/- 4.93 12.906% * 0.7424% (0.24 0.02 0.02) = 0.710% kept QG1 VAL 105 - HN HIS+ 4 19.34 +/- 4.97 5.822% * 1.5664% (0.51 0.02 0.02) = 0.676% kept HG12 ILE 68 - HN HIS+ 4 17.77 +/- 4.67 5.368% * 1.5285% (0.50 0.02 0.02) = 0.608% kept QG2 VAL 73 - HN HIS+ 4 18.09 +/- 4.61 10.769% * 0.6807% (0.22 0.02 0.02) = 0.543% kept HG LEU 74 - HN HIS+ 4 19.72 +/- 4.52 3.459% * 1.1160% (0.37 0.02 0.02) = 0.286% kept Distance limit 5.50 A violated in 11 structures by 2.87 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 469 (8.24, 8.26, 121.80 ppm): 2 diagonal assignments: HN ASP- 115 - HN ASP- 115 (0.17) kept HN VAL 94 - HN VAL 94 (0.01) kept Peak 470 (4.79, 8.26, 121.80 ppm): 12 chemical-shift based assignments, quality = 0.148, support = 2.24, residual support = 14.8: O HA ASP- 115 - HN ASP- 115 2.60 +/- 0.26 58.940% * 84.8933% (0.15 10.0 2.25 15.21) = 96.784% kept HA PRO 116 - HN ASP- 115 4.74 +/- 0.47 12.144% * 11.5909% (0.18 1.0 2.17 3.77) = 2.723% kept HA LYS+ 113 - HN ASP- 115 5.49 +/- 1.11 11.303% * 1.5701% (0.23 1.0 0.24 0.02) = 0.343% kept HA ASN 89 - HN VAL 94 7.39 +/- 1.75 6.077% * 1.0864% (0.01 1.0 3.07 14.26) = 0.128% kept HA ASN 89 - HN ASP- 115 10.98 +/- 2.17 1.353% * 0.6012% (0.06 1.0 0.35 0.02) = 0.016% HA GLU- 107 - HN ASP- 115 14.55 +/- 4.34 2.973% * 0.0575% (0.10 1.0 0.02 0.02) = 0.003% HA ASN 15 - HN ASP- 115 18.68 +/- 4.90 0.583% * 0.1016% (0.18 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN VAL 94 12.14 +/- 3.82 3.154% * 0.0118% (0.02 1.0 0.02 0.02) = 0.001% HA LYS+ 113 - HN VAL 94 15.14 +/- 5.32 1.225% * 0.0271% (0.05 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN VAL 94 14.01 +/- 3.66 1.177% * 0.0219% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN VAL 94 14.82 +/- 3.32 0.603% * 0.0174% (0.03 1.0 0.02 0.02) = 0.000% HA ASN 15 - HN VAL 94 14.31 +/- 2.69 0.467% * 0.0208% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 471 (2.84, 8.51, 121.79 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 1.91, residual support = 6.12: * HB3 HIS+ 3 - HN HIS+ 4 3.24 +/- 0.83 85.977% * 70.4143% (0.95 1.96 6.42) = 94.516% kept HA1 GLY 58 - HN HIS+ 4 17.73 +/- 9.03 12.137% * 28.8956% (0.77 0.99 0.95) = 5.475% kept HB3 ASN 119 - HN HIS+ 4 24.73 +/- 5.52 0.639% * 0.5481% (0.73 0.02 0.02) = 0.005% HE3 LYS+ 111 - HN HIS+ 4 27.64 +/- 7.80 1.248% * 0.1419% (0.19 0.02 0.02) = 0.003% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 472 (4.36, 8.51, 121.79 ppm): 15 chemical-shift based assignments, quality = 0.838, support = 2.76, residual support = 5.89: * O HA HIS+ 3 - HN HIS+ 4 2.83 +/- 0.58 44.320% * 50.5746% (0.85 10.0 2.64 6.42) = 51.916% kept O HB3 HIS+ 4 - HN HIS+ 4 2.86 +/- 0.55 42.431% * 48.9166% (0.82 10.0 2.90 5.31) = 48.074% kept HA MET 1 - HN HIS+ 4 7.61 +/- 0.82 2.538% * 0.0563% (0.95 1.0 0.02 0.02) = 0.003% HA TRP 51 - HN HIS+ 4 17.18 +/-10.93 5.647% * 0.0141% (0.24 1.0 0.02 6.27) = 0.002% HA2 GLY 26 - HN HIS+ 4 17.90 +/- 8.22 1.030% * 0.0533% (0.90 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN HIS+ 4 18.00 +/- 8.21 0.927% * 0.0544% (0.92 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN HIS+ 4 19.09 +/- 9.57 1.067% * 0.0253% (0.43 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN HIS+ 4 20.58 +/- 4.92 0.213% * 0.0562% (0.95 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN HIS+ 4 22.60 +/- 7.33 0.413% * 0.0274% (0.46 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN HIS+ 4 19.23 +/- 7.14 0.327% * 0.0319% (0.54 1.0 0.02 0.02) = 0.000% HA THR 38 - HN HIS+ 4 21.05 +/- 6.68 0.247% * 0.0387% (0.65 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN HIS+ 4 24.65 +/- 5.40 0.159% * 0.0559% (0.94 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 4 20.29 +/- 5.37 0.169% * 0.0446% (0.75 1.0 0.02 0.02) = 0.000% HB THR 61 - HN HIS+ 4 19.54 +/- 7.50 0.256% * 0.0274% (0.46 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN HIS+ 4 21.38 +/- 5.66 0.257% * 0.0232% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 473 (4.47, 8.51, 121.79 ppm): 11 chemical-shift based assignments, quality = 0.798, support = 0.02, residual support = 0.02: HA GLU- 50 - HN HIS+ 4 17.91 +/-10.01 20.888% * 9.8250% (0.76 0.02 0.02) = 21.493% kept HA LYS+ 32 - HN HIS+ 4 17.40 +/- 6.13 13.308% * 12.2699% (0.95 0.02 0.02) = 17.101% kept HA ILE 100 - HN HIS+ 4 18.89 +/- 4.62 9.185% * 11.8413% (0.92 0.02 0.02) = 11.391% kept HA ILE 101 - HN HIS+ 4 19.31 +/- 4.70 7.357% * 11.6068% (0.90 0.02 0.02) = 8.942% kept HA ALA 103 - HN HIS+ 4 19.92 +/- 6.30 6.800% * 12.2427% (0.95 0.02 0.02) = 8.719% kept HA VAL 99 - HN HIS+ 4 19.54 +/- 5.15 10.306% * 7.9375% (0.61 0.02 0.02) = 8.567% kept HA VAL 73 - HN HIS+ 4 20.58 +/- 4.92 9.120% * 7.5532% (0.58 0.02 0.02) = 7.214% kept HA PRO 86 - HN HIS+ 4 23.91 +/- 5.90 5.036% * 12.1613% (0.94 0.02 0.02) = 6.414% kept HA ASN 89 - HN HIS+ 4 20.29 +/- 5.37 7.443% * 7.9487% (0.62 0.02 0.02) = 6.196% kept HA ASN 76 - HN HIS+ 4 23.15 +/- 6.24 6.953% * 4.1854% (0.32 0.02 0.02) = 3.048% kept HA CYS 123 - HN HIS+ 4 27.77 +/- 5.35 3.603% * 2.4282% (0.19 0.02 0.02) = 0.916% kept Distance limit 4.39 A violated in 18 structures by 6.18 A, eliminated. Peak unassigned. Peak 474 (2.34, 8.51, 121.79 ppm): 6 chemical-shift based assignments, quality = 0.936, support = 1.92, residual support = 6.24: * HB2 HIS+ 3 - HN HIS+ 4 3.53 +/- 0.91 81.583% * 75.3817% (0.95 1.96 6.42) = 96.664% kept HA1 GLY 58 - HN HIS+ 4 17.73 +/- 9.03 9.110% * 22.6353% (0.56 0.99 0.95) = 3.241% kept HG3 GLU- 50 - HN HIS+ 4 18.21 +/- 9.83 7.310% * 0.7114% (0.88 0.02 0.02) = 0.082% HB2 TYR 83 - HN HIS+ 4 22.98 +/- 6.14 0.827% * 0.5596% (0.69 0.02 0.02) = 0.007% HB2 CYS 121 - HN HIS+ 4 26.00 +/- 5.58 0.445% * 0.5596% (0.69 0.02 0.02) = 0.004% HB3 PRO 86 - HN HIS+ 4 23.46 +/- 5.96 0.726% * 0.1525% (0.19 0.02 0.02) = 0.002% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 475 (4.79, 8.51, 121.79 ppm): 6 chemical-shift based assignments, quality = 0.839, support = 0.02, residual support = 0.02: HA ASN 15 - HN HIS+ 4 15.88 +/- 6.18 32.539% * 22.4109% (0.90 0.02 0.02) = 41.579% kept HA LYS+ 113 - HN HIS+ 4 25.36 +/- 7.54 14.223% * 23.4816% (0.94 0.02 0.02) = 19.043% kept HA PRO 116 - HN HIS+ 4 23.42 +/- 5.79 12.163% * 22.8637% (0.92 0.02 0.02) = 15.856% kept HA ASP- 115 - HN HIS+ 4 24.67 +/- 6.47 12.536% * 20.5504% (0.82 0.02 0.02) = 14.689% kept HA ASN 89 - HN HIS+ 4 20.29 +/- 5.37 16.045% * 6.0049% (0.24 0.02 0.02) = 5.494% kept HA GLU- 107 - HN HIS+ 4 25.64 +/- 6.68 12.494% * 4.6885% (0.19 0.02 0.02) = 3.340% kept Distance limit 5.31 A violated in 20 structures by 7.37 A, eliminated. Peak unassigned. Peak 476 (2.06, 8.51, 121.79 ppm): 13 chemical-shift based assignments, quality = 0.795, support = 0.734, residual support = 1.97: HG3 ARG+ 53 - HN HIS+ 4 18.13 +/-11.27 19.459% * 65.9431% (0.94 0.75 2.36) = 79.055% kept HA1 GLY 58 - HN HIS+ 4 17.73 +/- 9.03 12.978% * 13.1324% (0.14 0.99 0.95) = 10.500% kept HB VAL 62 - HN HIS+ 4 20.37 +/- 7.17 9.239% * 13.2799% (0.29 0.49 0.02) = 7.559% kept HB3 GLU- 10 - HN HIS+ 4 11.40 +/- 3.77 24.785% * 0.8636% (0.46 0.02 0.02) = 1.319% kept HB2 GLU- 45 - HN HIS+ 4 19.39 +/- 6.88 6.699% * 1.0045% (0.54 0.02 0.02) = 0.415% kept HB3 GLU- 75 - HN HIS+ 4 21.27 +/- 5.11 3.483% * 1.5484% (0.83 0.02 0.02) = 0.332% kept HB2 LEU 43 - HN HIS+ 4 18.33 +/- 5.48 7.392% * 0.4424% (0.24 0.02 0.02) = 0.201% kept HB3 LYS+ 120 - HN HIS+ 4 26.54 +/- 4.24 2.329% * 1.3559% (0.73 0.02 0.02) = 0.195% kept HD3 LYS+ 110 - HN HIS+ 4 25.79 +/- 8.70 3.648% * 0.6659% (0.36 0.02 0.02) = 0.150% kept HG3 PRO 86 - HN HIS+ 4 22.12 +/- 5.48 2.755% * 0.5476% (0.29 0.02 0.02) = 0.093% HB2 LYS+ 110 - HN HIS+ 4 25.48 +/- 7.95 2.640% * 0.5476% (0.29 0.02 0.02) = 0.089% HB VAL 125 - HN HIS+ 4 30.65 +/- 5.34 2.059% * 0.3950% (0.21 0.02 0.02) = 0.050% HB3 LYS+ 110 - HN HIS+ 4 24.84 +/- 7.75 2.536% * 0.2737% (0.15 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 10 structures by 2.53 A, kept. Peak 477 (1.75, 8.51, 121.79 ppm): 6 chemical-shift based assignments, quality = 0.685, support = 0.75, residual support = 2.17: HB2 HIS+ 7 - HN HIS+ 4 6.78 +/- 1.82 43.080% * 33.0291% (0.93 0.40 2.26) = 51.070% kept HB3 ARG+ 53 - HN HIS+ 4 18.08 +/-11.02 26.308% * 45.5491% (0.43 1.21 2.36) = 43.009% kept HB3 GLU- 18 - HN HIS+ 4 17.68 +/- 5.57 8.339% * 17.5405% (0.43 0.47 0.02) = 5.250% kept HB3 GLU- 50 - HN HIS+ 4 17.87 +/- 9.44 17.550% * 0.6299% (0.36 0.02 0.02) = 0.397% kept HB2 ARG+ 84 - HN HIS+ 4 25.25 +/- 7.35 2.519% * 1.5877% (0.90 0.02 0.02) = 0.144% kept HB VAL 94 - HN HIS+ 4 21.00 +/- 5.47 2.205% * 1.6636% (0.94 0.02 0.02) = 0.132% kept Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 478 (8.16, 8.51, 121.79 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 0.02, residual support = 0.02: HN SER 41 - HN HIS+ 4 20.37 +/- 6.40 33.905% * 39.9754% (0.94 0.02 0.02) = 49.989% kept HN SER 77 - HN HIS+ 4 23.65 +/- 5.92 25.747% * 30.8231% (0.73 0.02 0.02) = 29.270% kept HN LYS+ 120 - HN HIS+ 4 25.75 +/- 4.41 18.153% * 21.2197% (0.50 0.02 0.02) = 14.207% kept HN ASN 119 - HN HIS+ 4 24.90 +/- 4.86 22.195% * 7.9817% (0.19 0.02 0.02) = 6.534% kept Distance limit 5.11 A violated in 19 structures by 10.53 A, eliminated. Peak unassigned. Peak 479 (1.97, 8.34, 121.88 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 4.05, residual support = 24.8: O HB3 GLU- 109 - HN GLU- 109 3.65 +/- 0.40 51.792% * 89.4155% (0.82 10.0 4.05 26.29) = 92.115% kept * HB2 LYS+ 108 - HN GLU- 109 4.10 +/- 0.67 39.023% * 10.1433% (0.46 1.0 4.04 7.67) = 7.873% kept HG3 PRO 104 - HN GLU- 109 12.32 +/- 1.43 1.544% * 0.0975% (0.90 1.0 0.02 0.02) = 0.003% HG3 PRO 116 - HN GLU- 109 13.52 +/- 3.00 1.868% * 0.0749% (0.69 1.0 0.02 0.02) = 0.003% HB VAL 13 - HN GLU- 109 20.57 +/- 6.58 1.473% * 0.0788% (0.72 1.0 0.02 0.02) = 0.002% HB VAL 122 - HN GLU- 109 19.35 +/- 5.25 1.082% * 0.0861% (0.79 1.0 0.02 0.02) = 0.002% HB2 GLU- 75 - HN GLU- 109 16.12 +/- 4.47 1.656% * 0.0229% (0.21 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN GLU- 109 24.10 +/- 7.51 0.894% * 0.0387% (0.36 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN GLU- 109 17.03 +/- 3.12 0.668% * 0.0424% (0.39 1.0 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.34, 8.34, 121.88 ppm): 1 diagonal assignment: * HN GLU- 109 - HN GLU- 109 (0.88) kept Peak 481 (4.21, 8.34, 121.88 ppm): 17 chemical-shift based assignments, quality = 0.914, support = 4.26, residual support = 26.1: * O HA GLU- 109 - HN GLU- 109 2.71 +/- 0.22 73.225% * 92.3812% (0.91 10.0 4.29 26.29) = 98.824% kept HA LYS+ 110 - HN GLU- 109 5.25 +/- 0.47 11.804% * 6.7394% (0.82 1.0 1.62 13.18) = 1.162% kept HB3 SER 49 - HN GLU- 109 23.90 +/- 5.68 3.190% * 0.0858% (0.85 1.0 0.02 0.02) = 0.004% HA ASP- 82 - HN GLU- 109 15.43 +/- 5.10 1.958% * 0.0732% (0.72 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN GLU- 109 15.49 +/- 5.40 2.234% * 0.0466% (0.46 1.0 0.02 0.02) = 0.002% HA GLU- 12 - HN GLU- 109 22.28 +/- 8.01 1.020% * 0.0884% (0.88 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLU- 109 12.60 +/- 1.32 0.844% * 0.0899% (0.89 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN GLU- 109 14.19 +/- 4.16 2.316% * 0.0291% (0.29 1.0 0.02 0.02) = 0.001% HB3 HIS+ 14 - HN GLU- 109 20.77 +/- 5.33 0.417% * 0.0949% (0.94 1.0 0.02 0.02) = 0.001% HA SER 49 - HN GLU- 109 23.48 +/- 5.03 0.743% * 0.0429% (0.42 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 109 24.08 +/- 7.03 0.321% * 0.0955% (0.95 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 109 25.52 +/- 8.46 0.730% * 0.0359% (0.36 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 109 23.78 +/- 4.18 0.174% * 0.0800% (0.79 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLU- 109 25.48 +/- 7.01 0.380% * 0.0266% (0.26 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 109 25.05 +/- 5.09 0.166% * 0.0466% (0.46 1.0 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 109 23.09 +/- 6.03 0.292% * 0.0239% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 109 22.43 +/- 3.84 0.186% * 0.0201% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 482 (2.22, 8.34, 121.88 ppm): 15 chemical-shift based assignments, quality = 0.877, support = 3.9, residual support = 25.0: * HG3 GLU- 109 - HN GLU- 109 3.43 +/- 0.66 58.328% * 77.2174% (0.88 4.05 26.29) = 95.177% kept HG3 GLU- 107 - HN GLU- 109 7.05 +/- 1.09 11.301% * 19.4947% (0.94 0.95 0.02) = 4.655% kept HG3 GLU- 18 - HN GLU- 109 14.90 +/- 5.86 6.756% * 0.4123% (0.95 0.02 0.02) = 0.059% HB3 PRO 52 - HN GLU- 109 26.72 +/- 7.51 2.949% * 0.3814% (0.88 0.02 0.02) = 0.024% HG3 GLU- 75 - HN GLU- 109 16.41 +/- 4.71 3.607% * 0.3000% (0.69 0.02 0.02) = 0.023% HB2 LYS+ 113 - HN GLU- 109 11.52 +/- 2.70 6.952% * 0.1551% (0.36 0.02 0.02) = 0.023% HG3 GLU- 54 - HN GLU- 109 24.55 +/- 8.47 1.554% * 0.2174% (0.50 0.02 0.02) = 0.007% HG3 MET 118 - HN GLU- 109 17.61 +/- 4.38 0.805% * 0.4050% (0.93 0.02 0.02) = 0.007% HG3 MET 126 - HN GLU- 109 23.13 +/- 7.06 0.873% * 0.3584% (0.82 0.02 0.02) = 0.007% HB2 GLU- 50 - HN GLU- 109 23.14 +/- 5.28 0.506% * 0.4050% (0.93 0.02 0.02) = 0.004% HB VAL 80 - HN GLU- 109 16.16 +/- 5.12 3.216% * 0.0559% (0.13 0.02 0.02) = 0.004% HG3 GLU- 10 - HN GLU- 109 24.78 +/- 7.13 0.914% * 0.1852% (0.42 0.02 0.02) = 0.004% HA1 GLY 58 - HN GLU- 109 22.04 +/- 5.40 0.912% * 0.1504% (0.34 0.02 0.02) = 0.003% HG2 GLU- 56 - HN GLU- 109 24.26 +/- 7.34 0.636% * 0.1699% (0.39 0.02 0.02) = 0.002% HG2 MET 126 - HN GLU- 109 23.14 +/- 6.69 0.691% * 0.0920% (0.21 0.02 0.02) = 0.001% Distance limit 4.63 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 = 0.822, support = 0.625, residual support = 2.47: HD3 LYS+ 32 - HN LEU 90 12.32 +/- 5.66 13.775% * 56.4380% (0.87 0.83 0.67) = 58.869% kept HB3 LEU 17 - HN LEU 90 9.89 +/- 6.05 18.021% * 18.1912% (0.94 0.25 8.03) = 24.823% kept HB3 LYS+ 32 - HN LEU 90 12.35 +/- 4.64 8.650% * 17.7955% (0.37 0.61 0.67) = 11.656% kept HG3 LYS+ 110 - HN LEU 90 12.92 +/- 4.57 10.786% * 1.5553% (1.00 0.02 0.02) = 1.270% kept HG12 ILE 101 - HN LEU 90 11.07 +/- 3.04 13.331% * 0.8201% (0.53 0.02 0.02) = 0.828% kept HG2 LYS+ 110 - HN LEU 90 12.96 +/- 3.78 5.844% * 1.5588% (1.00 0.02 0.02) = 0.690% kept HB2 LEU 67 - HN LEU 90 15.03 +/- 3.10 10.566% * 0.8201% (0.53 0.02 0.02) = 0.656% kept HG LEU 23 - HN LEU 90 14.53 +/- 3.46 9.980% * 0.6989% (0.45 0.02 0.02) = 0.528% kept HB ILE 100 - HN LEU 90 13.39 +/- 2.95 5.811% * 0.8201% (0.53 0.02 0.02) = 0.361% kept HG3 LYS+ 78 - HN LEU 90 17.40 +/- 3.27 3.236% * 1.3020% (0.83 0.02 0.02) = 0.319% kept Distance limit 3.57 A violated in 9 structures by 2.06 A, kept. Peak 492 (4.29, 7.88, 121.81 ppm): 14 chemical-shift based assignments, quality = 0.948, support = 3.97, residual support = 20.9: * O HA LEU 90 - HN LEU 90 2.73 +/- 0.13 37.723% * 51.1364% (1.00 10.0 3.46 12.93) = 62.968% kept O HA ASN 89 - HN LEU 90 3.26 +/- 0.45 25.047% * 44.3930% (0.87 10.0 4.88 34.84) = 36.296% kept HA ALA 91 - HN LEU 90 5.54 +/- 0.31 4.718% * 3.3219% (0.57 1.0 2.29 16.58) = 0.512% kept HA SER 85 - HN LEU 90 6.50 +/- 2.59 6.707% * 0.8863% (0.53 1.0 0.66 0.02) = 0.194% kept HA PRO 104 - HN LEU 90 5.32 +/- 1.61 10.862% * 0.0371% (0.73 1.0 0.02 0.02) = 0.013% HA THR 106 - HN LEU 90 9.23 +/- 2.31 6.346% * 0.0494% (0.96 1.0 0.02 0.02) = 0.010% HA VAL 73 - HN LEU 90 9.77 +/- 2.32 2.829% * 0.0381% (0.74 1.0 0.02 0.13) = 0.004% HA ARG+ 84 - HN LEU 90 9.74 +/- 2.87 2.524% * 0.0210% (0.41 1.0 0.02 0.02) = 0.002% HA PRO 112 - HN LEU 90 13.04 +/- 3.57 1.356% * 0.0101% (0.20 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LEU 90 13.48 +/- 2.78 0.464% * 0.0210% (0.41 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LEU 90 17.82 +/- 4.06 0.256% * 0.0269% (0.53 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LEU 90 18.26 +/- 3.36 0.295% * 0.0229% (0.45 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 90 20.18 +/- 4.95 0.221% * 0.0269% (0.53 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LEU 90 12.66 +/- 2.71 0.652% * 0.0090% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.68, 7.88, 121.81 ppm): 8 chemical-shift based assignments, quality = 0.369, support = 4.88, residual support = 34.8: O HA ASN 89 - HN LEU 90 3.26 +/- 0.45 76.532% * 98.7659% (0.37 10.0 4.88 34.84) = 99.944% kept HA TYR 83 - HN LEU 90 10.77 +/- 2.45 5.660% * 0.2529% (0.94 1.0 0.02 0.02) = 0.019% HA GLN 16 - HN LEU 90 12.26 +/- 4.56 6.045% * 0.2141% (0.80 1.0 0.02 0.02) = 0.017% HA ASN 119 - HN LEU 90 14.09 +/- 2.47 1.710% * 0.2468% (0.92 1.0 0.02 0.02) = 0.006% HA THR 61 - HN LEU 90 17.79 +/- 3.76 1.697% * 0.2233% (0.83 1.0 0.02 0.02) = 0.005% HA ASP- 36 - HN LEU 90 18.97 +/- 4.72 2.132% * 0.1302% (0.49 1.0 0.02 0.02) = 0.004% HA LYS+ 20 - HN LEU 90 10.82 +/- 3.40 4.751% * 0.0468% (0.17 1.0 0.02 0.24) = 0.003% HA LYS+ 120 - HN LEU 90 14.15 +/- 2.67 1.474% * 0.1199% (0.45 1.0 0.02 0.02) = 0.002% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 494 (8.29, 7.88, 121.81 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 3.02, residual support = 26.1: HN ASN 89 - HN LEU 90 3.24 +/- 0.69 56.596% * 36.4941% (0.76 2.60 34.84) = 52.602% kept * HN ALA 91 - HN LEU 90 3.88 +/- 0.33 37.374% * 49.2986% (0.76 3.51 16.58) = 46.924% kept HN ASP- 28 - HN LEU 90 14.36 +/- 2.77 1.355% * 13.1811% (1.00 0.72 0.02) = 0.455% kept HN GLN 16 - HN LEU 90 12.13 +/- 4.45 2.203% * 0.1022% (0.28 0.02 0.02) = 0.006% HN HIS+ 8 - HN LEU 90 21.01 +/- 5.65 0.591% * 0.3645% (0.99 0.02 0.02) = 0.005% HN LEU 9 - HN LEU 90 20.35 +/- 5.17 0.427% * 0.3298% (0.90 0.02 0.02) = 0.004% HN HIS+ 7 - HN LEU 90 21.41 +/- 5.76 0.582% * 0.1380% (0.37 0.02 0.02) = 0.002% HN VAL 99 - HN LEU 90 15.33 +/- 2.42 0.872% * 0.0917% (0.25 0.02 0.02) = 0.002% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.87, 7.88, 121.81 ppm): 13 chemical-shift based assignments, quality = 0.917, support = 2.63, residual support = 12.8: QD1 LEU 90 - HN LEU 90 2.71 +/- 1.00 64.112% * 85.2014% (0.92 2.65 12.93) = 99.039% kept HG LEU 74 - HN LEU 90 9.65 +/- 2.06 3.989% * 10.1509% (0.47 0.61 0.02) = 0.734% kept HB ILE 101 - HN LEU 90 11.16 +/- 2.35 8.258% * 0.3943% (0.57 0.02 0.02) = 0.059% QG1 VAL 80 - HN LEU 90 11.20 +/- 2.95 10.176% * 0.2864% (0.41 0.02 0.46) = 0.053% QG2 ILE 100 - HN LEU 90 11.77 +/- 2.38 3.324% * 0.6589% (0.94 0.02 0.02) = 0.040% QG2 VAL 122 - HN LEU 90 14.50 +/- 2.86 1.515% * 0.6827% (0.98 0.02 0.02) = 0.019% QG1 VAL 122 - HN LEU 90 14.21 +/- 3.31 1.914% * 0.3943% (0.57 0.02 0.02) = 0.014% QG2 VAL 47 - HN LEU 90 13.77 +/- 2.45 1.302% * 0.5058% (0.73 0.02 0.02) = 0.012% QG2 VAL 125 - HN LEU 90 18.02 +/- 4.71 1.039% * 0.5323% (0.76 0.02 0.02) = 0.010% QG1 VAL 40 - HN LEU 90 14.79 +/- 3.74 0.847% * 0.5577% (0.80 0.02 0.02) = 0.009% QG2 VAL 13 - HN LEU 90 12.35 +/- 3.64 1.804% * 0.1551% (0.22 0.02 0.02) = 0.005% HG3 LYS+ 117 - HN LEU 90 14.63 +/- 2.60 0.904% * 0.2864% (0.41 0.02 0.02) = 0.005% HG2 LYS+ 117 - HN LEU 90 15.21 +/- 2.85 0.815% * 0.1937% (0.28 0.02 0.02) = 0.003% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.80, 7.88, 121.81 ppm): 9 chemical-shift based assignments, quality = 0.836, support = 2.27, residual support = 33.3: HB3 ASN 89 - HN LEU 90 3.68 +/- 0.65 70.245% * 70.3101% (0.83 2.35 34.84) = 95.482% kept HE3 LYS+ 32 - HN LEU 90 12.81 +/- 5.26 10.282% * 19.5623% (0.90 0.61 0.67) = 3.889% kept HA1 GLY 58 - HN LEU 90 16.38 +/- 4.66 3.356% * 7.7645% (0.88 0.25 0.02) = 0.504% kept HB3 ASN 57 - HN LEU 90 18.20 +/- 5.86 4.163% * 0.4639% (0.65 0.02 0.02) = 0.037% HA2 GLY 58 - HN LEU 90 16.94 +/- 4.35 2.452% * 0.6920% (0.96 0.02 0.02) = 0.033% HE3 LYS+ 111 - HN LEU 90 15.67 +/- 4.25 3.206% * 0.5207% (0.73 0.02 0.02) = 0.032% HB2 ASN 119 - HN LEU 90 14.44 +/- 2.21 1.485% * 0.4639% (0.65 0.02 0.02) = 0.013% HB3 ASN 15 - HN LEU 90 12.97 +/- 4.42 3.223% * 0.0970% (0.14 0.02 0.02) = 0.006% HB3 ASN 119 - HN LEU 90 14.14 +/- 1.91 1.588% * 0.1256% (0.17 0.02 0.02) = 0.004% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 497 (4.81, 7.88, 121.81 ppm): 7 chemical-shift based assignments, quality = 0.233, support = 4.88, residual support = 34.8: O HA ASN 89 - HN LEU 90 3.26 +/- 0.45 80.378% * 97.8631% (0.23 10.0 4.88 34.84) = 99.911% kept HA LYS+ 113 - HN LEU 90 12.96 +/- 4.22 3.385% * 1.2518% (0.45 1.0 0.13 0.31) = 0.054% HA GLU- 107 - HN LEU 90 12.42 +/- 2.28 3.923% * 0.3862% (0.92 1.0 0.02 0.02) = 0.019% HA ASN 15 - HN LEU 90 13.39 +/- 4.28 4.981% * 0.0931% (0.22 1.0 0.02 0.02) = 0.006% HA PRO 116 - HN LEU 90 10.97 +/- 2.57 3.757% * 0.1043% (0.25 1.0 0.02 0.02) = 0.005% HA MET 97 - HN LEU 90 15.14 +/- 2.83 1.176% * 0.2368% (0.57 1.0 0.02 0.02) = 0.004% HA ASP- 115 - HN LEU 90 12.59 +/- 2.64 2.400% * 0.0645% (0.15 1.0 0.02 0.02) = 0.002% Distance limit 4.82 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 = 0.347, support = 4.23, residual support = 26.5: HB2 ASP- 28 - HN ILE 29 3.73 +/- 0.41 41.242% * 63.4846% (0.34 4.57 29.09) = 89.547% kept HA1 GLY 58 - HN ILE 29 7.97 +/- 3.34 14.766% * 14.5215% (0.20 1.76 5.51) = 7.333% kept HG3 GLU- 56 - HN ILE 29 11.19 +/- 2.94 3.839% * 15.1294% (0.98 0.38 0.02) = 1.986% kept HB3 LEU 43 - HN ILE 29 10.02 +/- 1.80 6.152% * 3.1838% (0.96 0.08 0.02) = 0.670% kept HB2 LEU 43 - HN ILE 29 9.29 +/- 1.80 5.659% * 0.9427% (0.28 0.08 0.02) = 0.182% kept HB VAL 47 - HN ILE 29 8.92 +/- 3.36 12.489% * 0.2775% (0.34 0.02 0.02) = 0.119% kept HB3 GLU- 75 - HN ILE 29 13.56 +/- 3.50 2.271% * 0.7704% (0.95 0.02 0.02) = 0.060% HG3 GLN 102 - HN ILE 29 10.55 +/- 3.41 9.737% * 0.1610% (0.20 0.02 0.02) = 0.054% HB VAL 65 - HN ILE 29 13.39 +/- 2.42 1.553% * 0.4935% (0.61 0.02 0.02) = 0.026% HB VAL 87 - HN ILE 29 15.37 +/- 3.75 0.894% * 0.4606% (0.57 0.02 0.02) = 0.014% HB2 LYS+ 110 - HN ILE 29 18.51 +/- 4.50 0.560% * 0.1811% (0.22 0.02 0.02) = 0.003% HB VAL 125 - HN ILE 29 23.30 +/- 5.34 0.344% * 0.2511% (0.31 0.02 0.02) = 0.003% HD3 LYS+ 110 - HN ILE 29 19.40 +/- 5.04 0.493% * 0.1425% (0.17 0.02 0.02) = 0.002% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.92, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.768, support = 5.78, residual support = 80.6: O HB ILE 29 - HN ILE 29 3.06 +/- 0.63 55.291% * 89.8198% (0.76 10.0 5.89 82.53) = 97.337% kept HB2 LEU 23 - HN ILE 29 6.20 +/- 1.98 14.348% * 9.3292% (0.96 1.0 1.65 11.29) = 2.624% kept HB3 GLN 102 - HN ILE 29 10.51 +/- 3.23 6.703% * 0.1019% (0.87 1.0 0.02 0.02) = 0.013% HD3 LYS+ 63 - HN ILE 29 16.12 +/- 3.33 2.851% * 0.1152% (0.98 1.0 0.02 0.02) = 0.006% HB3 GLU- 56 - HN ILE 29 12.07 +/- 2.91 2.279% * 0.1152% (0.98 1.0 0.02 0.02) = 0.005% HB3 GLN 16 - HN ILE 29 10.53 +/- 4.65 9.951% * 0.0206% (0.17 1.0 0.02 0.10) = 0.004% HB3 GLU- 54 - HN ILE 29 12.62 +/- 3.22 1.851% * 0.0982% (0.83 1.0 0.02 0.02) = 0.004% HB2 PRO 116 - HN ILE 29 14.36 +/- 4.39 1.830% * 0.0572% (0.49 1.0 0.02 0.02) = 0.002% HB3 MET 118 - HN ILE 29 16.37 +/- 5.27 1.036% * 0.0807% (0.69 1.0 0.02 0.02) = 0.002% HG2 GLU- 18 - HN ILE 29 10.97 +/- 1.23 1.583% * 0.0293% (0.25 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN ILE 29 18.00 +/- 2.05 0.394% * 0.1054% (0.90 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN ILE 29 14.31 +/- 3.66 1.080% * 0.0262% (0.22 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN ILE 29 17.73 +/- 4.40 0.564% * 0.0483% (0.41 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HN ILE 29 21.53 +/- 4.59 0.240% * 0.0527% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 502 (1.55, 9.30, 121.49 ppm): 11 chemical-shift based assignments, quality = 0.971, support = 5.48, residual support = 75.3: * HG13 ILE 29 - HN ILE 29 3.94 +/- 0.62 46.779% * 70.8781% (1.00 5.94 82.53) = 90.232% kept HB3 LEU 23 - HN ILE 29 6.48 +/- 2.02 20.994% * 12.8304% (0.73 1.48 11.29) = 7.330% kept HG LEU 17 - HN ILE 29 11.52 +/- 2.87 6.677% * 4.7591% (0.57 0.70 0.12) = 0.865% kept HD3 LYS+ 60 - HN ILE 29 11.26 +/- 3.16 5.028% * 5.8208% (0.65 0.75 0.10) = 0.797% kept QG2 THR 24 - HN ILE 29 8.66 +/- 1.43 5.462% * 4.8701% (0.98 0.42 0.02) = 0.724% kept HG3 LYS+ 60 - HN ILE 29 11.96 +/- 3.53 5.274% * 0.1162% (0.49 0.02 0.10) = 0.017% HB ILE 19 - HN ILE 29 9.04 +/- 0.97 4.277% * 0.1256% (0.53 0.02 0.02) = 0.015% HB3 LEU 9 - HN ILE 29 15.21 +/- 3.49 1.407% * 0.2341% (0.98 0.02 0.02) = 0.009% HB3 LEU 90 - HN ILE 29 14.79 +/- 2.38 1.164% * 0.2341% (0.98 0.02 0.02) = 0.007% QG2 VAL 80 - HN ILE 29 15.98 +/- 3.82 1.420% * 0.0896% (0.37 0.02 0.02) = 0.003% HG LEU 9 - HN ILE 29 15.41 +/- 3.38 1.518% * 0.0418% (0.17 0.02 0.02) = 0.002% Distance limit 4.83 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 = 0.987, support = 6.45, residual support = 82.3: HG12 ILE 29 - HN ILE 29 3.41 +/- 0.98 38.434% * 49.2607% (0.98 6.68 82.53) = 51.256% kept * QG2 ILE 29 - HN ILE 29 3.34 +/- 0.57 38.178% * 46.8914% (1.00 6.24 82.53) = 48.466% kept HG LEU 74 - HN ILE 29 9.91 +/- 2.90 2.673% * 3.1059% (0.69 0.60 0.02) = 0.225% kept HG12 ILE 68 - HN ILE 29 7.76 +/- 1.85 4.260% * 0.1504% (1.00 0.02 0.02) = 0.017% QD1 LEU 17 - HN ILE 29 9.78 +/- 2.55 4.306% * 0.1092% (0.73 0.02 0.12) = 0.013% QG2 VAL 62 - HN ILE 29 10.08 +/- 1.71 2.016% * 0.1491% (0.99 0.02 0.02) = 0.008% QG2 VAL 99 - HN ILE 29 8.72 +/- 3.04 6.825% * 0.0375% (0.25 0.02 0.02) = 0.007% QG1 VAL 105 - HN ILE 29 12.45 +/- 2.47 1.801% * 0.1149% (0.76 0.02 0.02) = 0.006% HG3 LYS+ 63 - HN ILE 29 15.00 +/- 2.84 0.628% * 0.1474% (0.98 0.02 0.02) = 0.003% QG2 VAL 73 - HN ILE 29 12.42 +/- 2.39 0.880% * 0.0335% (0.22 0.02 0.02) = 0.001% Distance limit 4.53 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 = 0.706, support = 2.49, residual support = 28.2: T HN PHE 21 - HN ILE 29 3.73 +/- 1.39 51.238% * 88.1171% (0.73 10.00 2.36 30.52) = 90.152% kept HN ARG+ 22 - HN ILE 29 4.52 +/- 1.35 41.897% * 11.7638% (0.53 1.00 3.69 6.94) = 9.841% kept HN GLN 102 - HN ILE 29 9.95 +/- 2.73 5.898% * 0.0455% (0.37 1.00 0.02 0.02) = 0.005% HN THR 96 - HN ILE 29 14.42 +/- 2.26 0.968% * 0.0736% (0.61 1.00 0.02 0.02) = 0.001% Distance limit 4.84 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 = 0.803, support = 2.12, residual support = 25.5: HB2 PHE 21 - HN ILE 29 4.19 +/- 1.28 53.946% * 65.5693% (0.87 2.22 30.52) = 79.802% kept HA1 GLY 58 - HN ILE 29 7.97 +/- 3.34 26.809% * 33.2154% (0.55 1.76 5.51) = 20.090% kept HE3 LYS+ 55 - HN ILE 29 14.18 +/- 3.21 11.391% * 0.1897% (0.28 0.02 0.02) = 0.049% HE3 LYS+ 113 - HN ILE 29 18.90 +/- 5.92 3.355% * 0.3863% (0.57 0.02 0.02) = 0.029% HB3 ASN 76 - HN ILE 29 17.09 +/- 4.40 3.110% * 0.2805% (0.41 0.02 0.02) = 0.020% HE2 LYS+ 117 - HN ILE 29 18.59 +/- 5.78 1.389% * 0.3589% (0.53 0.02 0.02) = 0.011% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 506 (1.37, 8.21, 121.57 ppm): 10 chemical-shift based assignments, quality = 0.597, support = 1.42, residual support = 2.3: QB ALA 91 - HN VAL 94 5.54 +/- 0.84 26.950% * 11.4238% (0.66 0.98 0.63) = 29.583% kept HG LEU 74 - HN VAL 94 8.27 +/- 2.43 14.508% * 12.6144% (0.44 1.63 2.48) = 17.585% kept HB3 LYS+ 20 - HN VAL 94 10.60 +/- 2.92 5.719% * 28.9559% (0.87 1.90 3.84) = 15.912% kept HB2 LYS+ 20 - HN VAL 94 10.25 +/- 2.76 5.913% * 23.8491% (0.75 1.80 3.84) = 13.549% kept HG13 ILE 19 - HN VAL 94 9.29 +/- 2.62 12.107% * 8.7074% (0.46 1.08 0.55) = 10.130% kept HD3 LYS+ 20 - HN VAL 94 10.97 +/- 3.36 11.524% * 6.3003% (0.30 1.21 3.84) = 6.976% kept HG3 LYS+ 20 - HN VAL 94 10.52 +/- 3.27 8.247% * 7.3890% (0.24 1.74 3.84) = 5.855% kept HG2 LYS+ 78 - HN VAL 94 14.34 +/- 4.86 10.678% * 0.3049% (0.87 0.02 0.02) = 0.313% kept QG2 THR 39 - HN VAL 94 14.03 +/- 3.52 2.306% * 0.2821% (0.80 0.02 0.02) = 0.062% HG3 ARG+ 22 - HN VAL 94 16.18 +/- 2.93 2.049% * 0.1730% (0.49 0.02 0.02) = 0.034% Distance limit 4.15 A violated in 1 structures by 0.42 A, kept. Peak 507 (4.32, 8.21, 121.57 ppm): 8 chemical-shift based assignments, quality = 0.461, support = 3.66, residual support = 19.5: O HA VAL 94 - HN VAL 94 2.91 +/- 0.03 51.965% * 46.9193% (0.33 10.0 2.70 18.90) = 68.816% kept HA VAL 73 - HN VAL 94 5.47 +/- 3.07 28.073% * 34.3308% (0.77 1.0 6.22 21.98) = 27.202% kept HA ASN 89 - HN VAL 94 7.39 +/- 1.75 8.097% * 16.1124% (0.73 1.0 3.07 14.26) = 3.682% kept HA PRO 104 - HN VAL 94 8.22 +/- 1.63 4.512% * 1.2753% (0.53 1.0 0.34 2.08) = 0.162% kept HA LEU 90 - HN VAL 94 8.38 +/- 1.77 4.143% * 1.0865% (0.17 1.0 0.88 0.02) = 0.127% kept HA PRO 112 - HN VAL 94 15.15 +/- 5.26 2.304% * 0.1250% (0.87 1.0 0.02 0.02) = 0.008% HA ILE 29 - HN VAL 94 14.79 +/- 2.37 0.541% * 0.1121% (0.78 1.0 0.02 0.02) = 0.002% HB THR 61 - HN VAL 94 19.04 +/- 3.56 0.365% * 0.0386% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 508 (0.80, 8.21, 121.57 ppm): 10 chemical-shift based assignments, quality = 0.557, support = 2.76, residual support = 11.7: QG1 VAL 94 - HN VAL 94 2.67 +/- 0.76 44.830% * 30.5416% (0.33 3.63 18.90) = 53.562% kept * QB ALA 93 - HN VAL 94 3.51 +/- 0.27 25.800% * 41.3705% (0.87 1.85 3.64) = 41.756% kept HG LEU 74 - HN VAL 94 8.27 +/- 2.43 4.512% * 11.2020% (0.27 1.63 2.48) = 1.977% kept QD2 LEU 17 - HN VAL 94 9.08 +/- 3.63 11.729% * 2.8325% (0.53 0.21 0.02) = 1.300% kept QD2 LEU 90 - HN VAL 94 8.99 +/- 1.93 2.564% * 12.8202% (0.63 0.79 0.02) = 1.286% kept QD2 LEU 67 - HN VAL 94 11.24 +/- 3.37 3.656% * 0.4239% (0.82 0.02 0.02) = 0.061% QD1 ILE 100 - HN VAL 94 10.32 +/- 2.24 2.280% * 0.3743% (0.72 0.02 0.02) = 0.033% HG3 LYS+ 113 - HN VAL 94 16.09 +/- 5.64 1.598% * 0.2181% (0.42 0.02 0.02) = 0.014% HG2 LYS+ 113 - HN VAL 94 16.29 +/- 5.29 1.129% * 0.1383% (0.27 0.02 0.02) = 0.006% QG1 VAL 13 - HN VAL 94 13.15 +/- 3.37 1.902% * 0.0785% (0.15 0.02 0.02) = 0.006% Distance limit 4.02 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): 15 chemical-shift based assignments, quality = 0.32, support = 2.27, residual support = 20.2: HD3 LYS+ 72 - HN VAL 94 6.75 +/- 3.66 21.915% * 48.4819% (0.42 2.01 21.51) = 50.282% kept HB VAL 73 - HN VAL 94 5.70 +/- 3.22 27.841% * 31.9803% (0.19 2.90 21.98) = 42.137% kept HB3 GLU- 18 - HN VAL 94 10.05 +/- 3.90 12.738% * 10.0718% (0.27 0.66 1.66) = 6.072% kept HB3 LYS+ 108 - HN VAL 94 14.45 +/- 5.01 8.902% * 0.9888% (0.87 0.02 0.02) = 0.417% kept HB3 LYS+ 113 - HN VAL 94 15.49 +/- 5.84 5.853% * 0.9823% (0.86 0.02 0.02) = 0.272% kept HB3 PRO 116 - HN VAL 94 13.52 +/- 4.03 7.209% * 0.7196% (0.63 0.02 0.02) = 0.246% kept HG2 PRO 31 - HN VAL 94 10.51 +/- 3.26 6.089% * 0.7574% (0.66 0.02 0.02) = 0.218% kept HB3 LYS+ 44 - HN VAL 94 16.79 +/- 3.83 3.008% * 0.9714% (0.85 0.02 0.02) = 0.138% kept HB2 GLU- 109 - HN VAL 94 13.86 +/- 4.51 1.965% * 0.6011% (0.53 0.02 0.02) = 0.056% HB2 LYS+ 117 - HN VAL 94 16.38 +/- 3.13 0.992% * 0.9823% (0.86 0.02 0.02) = 0.046% HB3 LYS+ 117 - HN VAL 94 16.68 +/- 3.28 0.909% * 0.9910% (0.87 0.02 0.02) = 0.043% HB3 LYS+ 63 - HN VAL 94 20.78 +/- 3.64 0.679% * 0.8888% (0.78 0.02 0.02) = 0.029% HB3 HIS+ 7 - HN VAL 94 20.60 +/- 6.36 0.570% * 0.9714% (0.85 0.02 0.02) = 0.026% HD3 LYS+ 117 - HN VAL 94 18.08 +/- 3.33 0.675% * 0.3059% (0.27 0.02 0.02) = 0.010% HB3 ARG+ 53 - HN VAL 94 21.03 +/- 4.18 0.655% * 0.3059% (0.27 0.02 0.02) = 0.009% Distance limit 3.89 A violated in 0 structures by 0.15 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): 4 chemical-shift based assignments, quality = 0.34, support = 0.02, residual support = 0.02: HA THR 95 - HN HIS+ 4 21.68 +/- 6.42 20.716% * 49.9326% (0.52 0.02 0.02) = 42.930% kept HA ILE 19 - HN HIS+ 4 17.59 +/- 4.75 30.806% * 24.5218% (0.26 0.02 0.02) = 31.352% kept HA SER 69 - HN HIS+ 4 19.38 +/- 5.36 25.717% * 12.9302% (0.14 0.02 0.02) = 13.801% kept HA ASN 89 - HN HIS+ 4 20.29 +/- 5.37 22.761% * 12.6155% (0.13 0.02 0.02) = 11.917% kept Distance limit 5.31 A violated in 20 structures by 8.62 A, eliminated. Peak unassigned. Peak 514 (1.77, 8.49, 121.70 ppm): 11 chemical-shift based assignments, quality = 0.551, support = 0.912, residual support = 2.17: HB3 ARG+ 53 - HN HIS+ 4 18.08 +/-11.02 22.451% * 52.1889% (0.59 1.21 2.36) = 59.807% kept HB2 HIS+ 7 - HN HIS+ 4 6.78 +/- 1.82 28.022% * 17.3094% (0.59 0.40 2.26) = 24.757% kept HB3 HIS+ 7 - HN HIS+ 4 6.72 +/- 1.78 28.518% * 5.9061% (0.12 0.68 2.26) = 8.597% kept HB3 GLU- 18 - HN HIS+ 4 17.68 +/- 5.57 6.234% * 20.0974% (0.59 0.47 0.02) = 6.395% kept HB3 LYS+ 63 - HN HIS+ 4 22.15 +/- 7.18 1.805% * 1.5895% (0.19 0.12 0.02) = 0.146% kept HB2 ARG+ 84 - HN HIS+ 4 25.25 +/- 7.35 2.131% * 0.9175% (0.63 0.02 0.02) = 0.100% HG2 PRO 31 - HN HIS+ 4 17.70 +/- 4.72 3.766% * 0.4086% (0.28 0.02 0.02) = 0.079% HB VAL 94 - HN HIS+ 4 21.00 +/- 5.47 1.298% * 0.8302% (0.57 0.02 0.02) = 0.055% HB3 PRO 116 - HN HIS+ 4 22.94 +/- 5.32 1.290% * 0.4456% (0.31 0.02 0.02) = 0.029% HB2 LYS+ 117 - HN HIS+ 4 24.67 +/- 5.68 2.893% * 0.1534% (0.11 0.02 0.02) = 0.023% HB3 LYS+ 113 - HN HIS+ 4 25.20 +/- 7.41 1.591% * 0.1534% (0.11 0.02 0.02) = 0.012% Distance limit 5.17 A violated in 1 structures by 0.28 A, kept. Peak 515 (4.25, 8.49, 121.70 ppm): 19 chemical-shift based assignments, quality = 0.685, support = 1.45, residual support = 5.31: * O HA HIS+ 4 - HN HIS+ 4 2.78 +/- 0.06 69.642% * 98.1634% (0.69 10.0 1.45 5.31) = 99.914% kept HA HIS+ 8 - HN HIS+ 4 8.37 +/- 2.57 7.470% * 0.5549% (0.44 1.0 0.13 2.87) = 0.061% HA GLU- 56 - HN HIS+ 4 19.03 +/-10.36 6.243% * 0.1247% (0.63 1.0 0.02 0.02) = 0.011% HD3 PRO 59 - HN HIS+ 4 18.27 +/- 8.57 4.874% * 0.0417% (0.21 1.0 0.02 0.02) = 0.003% HA PRO 59 - HN HIS+ 4 18.84 +/- 8.21 1.184% * 0.1278% (0.65 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN HIS+ 4 17.13 +/- 5.40 2.121% * 0.0555% (0.28 1.0 0.02 0.02) = 0.002% HA SER 49 - HN HIS+ 4 18.35 +/- 8.57 1.928% * 0.0606% (0.31 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HN HIS+ 4 19.62 +/- 9.79 1.208% * 0.0711% (0.36 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN HIS+ 4 19.12 +/-10.64 1.685% * 0.0417% (0.21 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN HIS+ 4 20.29 +/- 5.37 0.313% * 0.1226% (0.62 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN HIS+ 4 24.85 +/- 6.68 0.250% * 0.1324% (0.67 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 4 20.58 +/- 4.92 0.350% * 0.0686% (0.35 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN HIS+ 4 21.71 +/- 5.25 0.244% * 0.0981% (0.50 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN HIS+ 4 26.04 +/- 7.30 0.182% * 0.1304% (0.66 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN HIS+ 4 20.56 +/- 6.86 0.468% * 0.0507% (0.26 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 4 19.00 +/- 6.27 0.990% * 0.0208% (0.11 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN HIS+ 4 22.21 +/- 7.16 0.402% * 0.0376% (0.19 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN HIS+ 4 24.36 +/- 6.49 0.242% * 0.0555% (0.28 1.0 0.02 0.02) = 0.000% HA SER 85 - HN HIS+ 4 22.98 +/- 5.99 0.203% * 0.0417% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 516 (4.36, 8.49, 121.70 ppm): 15 chemical-shift based assignments, quality = 0.603, support = 2.77, residual support = 5.85: O HB3 HIS+ 4 - HN HIS+ 4 2.86 +/- 0.55 42.431% * 52.2237% (0.63 10.0 2.90 5.31) = 51.405% kept O HA HIS+ 3 - HN HIS+ 4 2.83 +/- 0.58 44.320% * 47.2540% (0.57 10.0 2.64 6.42) = 48.584% kept HA MET 1 - HN HIS+ 4 7.61 +/- 0.82 2.538% * 0.0555% (0.67 1.0 0.02 0.02) = 0.003% HA TRP 51 - HN HIS+ 4 17.18 +/-10.93 5.647% * 0.0175% (0.21 1.0 0.02 6.27) = 0.002% HA2 GLY 26 - HN HIS+ 4 17.90 +/- 8.22 1.030% * 0.0555% (0.67 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN HIS+ 4 18.00 +/- 8.21 0.927% * 0.0522% (0.63 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN HIS+ 4 19.09 +/- 9.57 1.067% * 0.0298% (0.36 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN HIS+ 4 22.60 +/- 7.33 0.413% * 0.0320% (0.39 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 4 20.58 +/- 4.92 0.213% * 0.0564% (0.68 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN HIS+ 4 19.23 +/- 7.14 0.327% * 0.0366% (0.44 1.0 0.02 0.02) = 0.000% HA THR 38 - HN HIS+ 4 21.05 +/- 6.68 0.247% * 0.0432% (0.52 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN HIS+ 4 24.65 +/- 5.40 0.159% * 0.0566% (0.69 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 4 20.29 +/- 5.37 0.169% * 0.0446% (0.54 1.0 0.02 0.02) = 0.000% HB THR 61 - HN HIS+ 4 19.54 +/- 7.50 0.256% * 0.0233% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN HIS+ 4 21.38 +/- 5.66 0.257% * 0.0193% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 517 (1.37, 8.22, 121.46 ppm): 20 chemical-shift based assignments, quality = 0.634, support = 1.53, residual support = 2.35: QB ALA 91 - HN VAL 94 5.54 +/- 0.84 12.358% * 11.2075% (0.79 0.98 0.63) = 23.949% kept HG LEU 74 - HN VAL 94 8.27 +/- 2.43 8.707% * 11.8770% (0.50 1.63 2.48) = 17.881% kept HB3 LYS+ 20 - HN VAL 94 10.60 +/- 2.92 3.032% * 27.0523% (0.99 1.90 3.84) = 14.183% kept HB2 LYS+ 20 - HN VAL 94 10.25 +/- 2.76 3.259% * 21.5030% (0.83 1.80 3.84) = 12.117% kept HG13 ILE 19 - HN VAL 94 9.29 +/- 2.62 7.217% * 8.7734% (0.56 1.08 0.55) = 10.949% kept HD3 LYS+ 20 - HN VAL 94 10.97 +/- 3.36 7.615% * 5.3379% (0.31 1.21 3.84) = 7.028% kept HG3 LYS+ 20 - HN VAL 94 10.52 +/- 3.27 5.045% * 7.6803% (0.31 1.74 3.84) = 6.700% kept HG LEU 74 - HN VAL 105 8.19 +/- 2.34 6.907% * 5.4040% (0.13 2.98 2.48) = 6.453% kept HG2 LYS+ 78 - HN VAL 94 14.34 +/- 4.86 6.968% * 0.2836% (0.98 0.02 0.02) = 0.342% kept QB ALA 91 - HN VAL 105 6.02 +/- 1.77 12.955% * 0.0572% (0.20 0.02 0.02) = 0.128% kept HB3 LYS+ 20 - HN VAL 105 10.11 +/- 2.82 4.640% * 0.0713% (0.25 0.02 0.02) = 0.057% QG2 THR 39 - HN VAL 94 14.03 +/- 3.52 1.234% * 0.2566% (0.89 0.02 0.02) = 0.055% HB2 LYS+ 20 - HN VAL 105 9.88 +/- 2.51 4.076% * 0.0597% (0.21 0.02 0.02) = 0.042% HG3 ARG+ 22 - HN VAL 94 16.18 +/- 2.93 0.999% * 0.1735% (0.60 0.02 0.02) = 0.030% HG13 ILE 19 - HN VAL 105 9.99 +/- 2.78 3.489% * 0.0404% (0.14 0.02 0.02) = 0.024% HG3 LYS+ 20 - HN VAL 105 10.06 +/- 3.15 4.653% * 0.0220% (0.08 0.02 0.02) = 0.018% HD3 LYS+ 20 - HN VAL 105 10.27 +/- 2.78 4.153% * 0.0220% (0.08 0.02 0.02) = 0.016% HG2 LYS+ 78 - HN VAL 105 15.56 +/- 4.51 1.095% * 0.0708% (0.24 0.02 0.02) = 0.013% QG2 THR 39 - HN VAL 105 14.96 +/- 2.93 0.740% * 0.0641% (0.22 0.02 0.02) = 0.008% HG3 ARG+ 22 - HN VAL 105 15.09 +/- 3.22 0.856% * 0.0433% (0.15 0.02 0.02) = 0.006% Distance limit 4.44 A violated in 0 structures by 0.11 A, kept. Peak 518 (1.86, 8.22, 121.46 ppm): 20 chemical-shift based assignments, quality = 0.427, support = 3.45, residual support = 11.9: O HB2 PRO 104 - HN VAL 105 3.71 +/- 0.78 31.688% * 49.2452% (0.21 10.0 3.27 7.90) = 64.923% kept HB3 LYS+ 72 - HN VAL 94 6.17 +/- 3.37 18.624% * 39.8749% (0.83 1.0 4.20 21.51) = 30.897% kept HB2 PRO 104 - HN VAL 94 7.57 +/- 2.01 10.160% * 8.8103% (0.86 1.0 0.89 2.08) = 3.724% kept HB3 LYS+ 72 - HN VAL 105 8.68 +/- 3.83 11.278% * 0.7203% (0.21 1.0 0.30 0.02) = 0.338% kept HB3 GLN 16 - HN VAL 94 12.59 +/- 2.74 2.781% * 0.6420% (0.17 1.0 0.32 0.02) = 0.074% HG3 PRO 112 - HN VAL 94 14.61 +/- 4.62 4.940% * 0.0702% (0.31 1.0 0.02 0.02) = 0.014% HB2 LYS+ 66 - HN VAL 94 15.16 +/- 4.37 1.119% * 0.1020% (0.44 1.0 0.02 0.02) = 0.005% HB3 ARG+ 84 - HN VAL 94 13.22 +/- 2.58 1.011% * 0.1107% (0.48 1.0 0.02 0.02) = 0.005% HB3 ARG+ 84 - HN VAL 105 10.85 +/- 2.91 3.529% * 0.0276% (0.12 1.0 0.02 0.02) = 0.004% HG3 LYS+ 120 - HN VAL 105 15.60 +/- 4.58 2.789% * 0.0255% (0.11 1.0 0.02 0.02) = 0.003% HG3 LYS+ 120 - HN VAL 94 16.11 +/- 4.44 0.650% * 0.1020% (0.44 1.0 0.02 0.02) = 0.003% HB3 PRO 59 - HN VAL 94 19.28 +/- 4.55 0.562% * 0.0702% (0.31 1.0 0.02 0.02) = 0.002% HB3 GLN 16 - HN VAL 105 12.82 +/- 3.82 3.754% * 0.0099% (0.04 1.0 0.02 0.02) = 0.002% HB2 GLU- 10 - HN VAL 94 19.00 +/- 5.63 0.550% * 0.0632% (0.27 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN VAL 105 11.69 +/- 2.02 1.948% * 0.0175% (0.08 1.0 0.02 0.02) = 0.001% HB3 PRO 59 - HN VAL 105 18.31 +/- 4.46 1.460% * 0.0175% (0.08 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN VAL 94 19.30 +/- 4.18 0.560% * 0.0398% (0.17 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HN VAL 105 19.93 +/- 5.73 0.949% * 0.0158% (0.07 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN VAL 105 16.03 +/- 2.61 0.513% * 0.0255% (0.11 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN VAL 105 18.41 +/- 4.10 1.138% * 0.0099% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.07 A, kept. Peak 519 (0.83, 8.22, 121.46 ppm): 28 chemical-shift based assignments, quality = 0.786, support = 3.37, residual support = 16.9: QG1 VAL 94 - HN VAL 94 2.67 +/- 0.76 28.746% * 58.2441% (0.86 3.63 18.90) = 88.146% kept QB ALA 93 - HN VAL 94 3.51 +/- 0.27 16.157% * 5.2670% (0.15 1.85 3.64) = 4.480% kept QG1 VAL 94 - HN VAL 105 5.90 +/- 1.90 9.996% * 4.3535% (0.21 1.09 0.84) = 2.291% kept HG LEU 74 - HN VAL 94 8.27 +/- 2.43 2.979% * 11.3184% (0.37 1.63 2.48) = 1.775% kept QD2 LEU 17 - HN VAL 94 9.08 +/- 3.63 8.046% * 2.4927% (0.64 0.21 0.02) = 1.056% kept HG LEU 74 - HN VAL 105 8.19 +/- 2.34 2.719% * 5.1498% (0.09 2.98 2.48) = 0.737% kept QD2 LEU 90 - HN VAL 94 8.99 +/- 1.93 1.709% * 7.6643% (0.52 0.79 0.02) = 0.689% kept QD2 LEU 90 - HN VAL 105 7.18 +/- 1.89 4.687% * 1.8214% (0.13 0.75 0.02) = 0.449% kept QD2 LEU 17 - HN VAL 105 9.54 +/- 4.65 6.127% * 0.8301% (0.16 0.28 0.02) = 0.268% kept QG1 VAL 13 - HN VAL 94 13.15 +/- 3.37 0.860% * 0.3690% (0.99 0.02 0.02) = 0.017% HG3 LYS+ 113 - HN VAL 94 16.09 +/- 5.64 1.046% * 0.2826% (0.76 0.02 0.02) = 0.016% QD2 LEU 67 - HN VAL 94 11.24 +/- 3.37 2.400% * 0.1028% (0.27 0.02 0.02) = 0.013% HG2 LYS+ 113 - HN VAL 94 16.29 +/- 5.29 0.702% * 0.3413% (0.91 0.02 0.02) = 0.013% QG2 VAL 13 - HN VAL 94 12.68 +/- 3.01 0.668% * 0.2685% (0.72 0.02 0.02) = 0.009% HB ILE 101 - HN VAL 94 10.65 +/- 2.68 0.908% * 0.1261% (0.34 0.02 0.02) = 0.006% QD1 ILE 29 - HN VAL 94 13.96 +/- 1.71 0.274% * 0.3665% (0.98 0.02 0.02) = 0.005% HG2 LYS+ 113 - HN VAL 105 13.48 +/- 3.75 1.099% * 0.0852% (0.23 0.02 0.02) = 0.005% QG1 VAL 13 - HN VAL 105 12.99 +/- 3.96 0.937% * 0.0921% (0.25 0.02 0.02) = 0.005% HG3 LYS+ 113 - HN VAL 105 13.20 +/- 3.84 0.921% * 0.0706% (0.19 0.02 0.02) = 0.003% QB ALA 93 - HN VAL 105 7.55 +/- 2.17 4.233% * 0.0142% (0.04 0.02 0.02) = 0.003% QG2 VAL 13 - HN VAL 105 12.53 +/- 3.86 0.786% * 0.0670% (0.18 0.02 0.02) = 0.003% QD2 LEU 67 - HN VAL 105 11.76 +/- 2.84 1.811% * 0.0257% (0.07 0.02 0.02) = 0.002% HG2 LYS+ 117 - HN VAL 94 17.86 +/- 3.32 0.151% * 0.2392% (0.64 0.02 0.02) = 0.002% QD1 ILE 29 - HN VAL 105 12.62 +/- 2.24 0.381% * 0.0915% (0.24 0.02 0.02) = 0.002% HB ILE 101 - HN VAL 105 9.30 +/- 2.09 0.999% * 0.0315% (0.08 0.02 0.02) = 0.002% HG3 LYS+ 117 - HN VAL 94 17.45 +/- 3.15 0.149% * 0.1800% (0.48 0.02 0.02) = 0.001% HG2 LYS+ 117 - HN VAL 105 16.06 +/- 2.98 0.230% * 0.0597% (0.16 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN VAL 105 15.66 +/- 3.02 0.279% * 0.0449% (0.12 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.21, 8.22, 121.46 ppm): 2 diagonal assignments: * HN VAL 94 - HN VAL 94 (0.93) kept HN VAL 105 - HN VAL 105 (0.24) kept Peak 521 (4.34, 8.22, 121.46 ppm): 24 chemical-shift based assignments, quality = 0.96, support = 3.24, residual support = 19.1: * O HA VAL 94 - HN VAL 94 2.91 +/- 0.03 36.913% * 64.8762% (0.99 10.0 2.70 18.90) = 82.349% kept HA VAL 73 - HN VAL 94 5.47 +/- 3.07 20.261% * 19.3409% (0.95 1.0 6.22 21.98) = 13.475% kept HA ASN 89 - HN VAL 94 7.39 +/- 1.75 6.200% * 8.1188% (0.80 1.0 3.07 14.26) = 1.731% kept HA ASN 89 - HN VAL 105 4.87 +/- 0.93 11.315% * 4.2662% (0.20 1.0 6.47 18.83) = 1.660% kept HA VAL 73 - HN VAL 105 7.80 +/- 2.70 7.112% * 2.8133% (0.24 1.0 3.62 2.73) = 0.688% kept HA VAL 94 - HN VAL 105 7.87 +/- 2.48 10.421% * 0.2597% (0.25 1.0 0.32 0.84) = 0.093% HA PRO 112 - HN VAL 94 15.15 +/- 5.26 1.469% * 0.0243% (0.37 1.0 0.02 0.02) = 0.001% HB THR 61 - HN VAL 94 19.04 +/- 3.56 0.268% * 0.0643% (0.98 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN VAL 94 15.60 +/- 3.26 0.503% * 0.0221% (0.34 1.0 0.02 0.02) = 0.000% HA HIS+ 3 - HN VAL 94 21.11 +/- 5.92 0.230% * 0.0446% (0.68 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 94 18.57 +/- 3.90 0.263% * 0.0367% (0.56 1.0 0.02 0.02) = 0.000% HA MET 1 - HN VAL 94 23.35 +/- 7.23 0.199% * 0.0291% (0.44 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 105 12.03 +/- 2.62 0.874% * 0.0061% (0.09 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 105 16.24 +/- 4.25 0.502% * 0.0092% (0.14 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 94 14.79 +/- 2.37 0.395% * 0.0114% (0.17 1.0 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN VAL 94 21.18 +/- 6.63 0.365% * 0.0114% (0.17 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 18.25 +/- 3.76 0.255% * 0.0162% (0.25 1.0 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 18.75 +/- 4.08 0.252% * 0.0161% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 105 13.84 +/- 2.87 0.558% * 0.0055% (0.08 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 16.02 +/- 4.00 0.563% * 0.0040% (0.06 1.0 0.02 0.02) = 0.000% HA HIS+ 3 - HN VAL 105 21.80 +/- 5.53 0.163% * 0.0111% (0.17 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 105 13.54 +/- 2.54 0.561% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% HA MET 1 - HN VAL 105 23.68 +/- 6.64 0.207% * 0.0073% (0.11 1.0 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN VAL 105 21.71 +/- 5.80 0.152% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.55, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.328, support = 4.49, residual support = 19.0: HA VAL 73 - HN VAL 94 5.47 +/- 3.07 21.826% * 23.1048% (0.18 6.22 21.98) = 36.532% kept HA ASN 89 - HN VAL 94 7.39 +/- 1.75 8.773% * 33.9995% (0.52 3.07 14.26) = 21.608% kept HA LYS+ 72 - HN VAL 94 6.15 +/- 3.30 16.207% * 16.7458% (0.60 1.32 21.51) = 19.661% kept HA ASN 89 - HN VAL 105 4.87 +/- 0.93 14.718% * 17.8655% (0.13 6.47 18.83) = 19.048% kept HA VAL 73 - HN VAL 105 7.80 +/- 2.70 6.692% * 3.3608% (0.04 3.62 2.73) = 1.629% kept HA LEU 17 - HN VAL 94 10.63 +/- 3.94 7.054% * 1.4177% (0.86 0.08 0.02) = 0.724% kept HA LYS+ 72 - HN VAL 105 8.57 +/- 4.23 13.699% * 0.4865% (0.15 0.15 0.02) = 0.483% kept HA LYS+ 78 - HN VAL 94 14.32 +/- 4.59 2.131% * 1.0011% (0.20 0.24 0.02) = 0.155% kept HA THR 79 - HN VAL 94 13.64 +/- 3.97 1.042% * 1.4347% (0.89 0.08 0.02) = 0.108% kept HA LEU 17 - HN VAL 105 10.79 +/- 4.97 5.248% * 0.0909% (0.21 0.02 0.02) = 0.035% HA GLU- 10 - HN VAL 94 19.01 +/- 5.33 0.414% * 0.2377% (0.56 0.02 0.02) = 0.007% HA THR 79 - HN VAL 105 14.29 +/- 4.20 0.844% * 0.0940% (0.22 0.02 0.02) = 0.006% HA LEU 9 - HN VAL 94 19.44 +/- 5.81 0.437% * 0.0648% (0.15 0.02 0.02) = 0.002% HA GLU- 10 - HN VAL 105 19.65 +/- 5.05 0.256% * 0.0593% (0.14 0.02 0.02) = 0.001% HA LYS+ 78 - HN VAL 105 15.83 +/- 4.12 0.404% * 0.0207% (0.05 0.02 0.02) = 0.001% HA LEU 9 - HN VAL 105 20.24 +/- 5.02 0.255% * 0.0162% (0.04 0.02 0.02) = 0.000% Distance limit 5.01 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 = 0.587, support = 0.02, residual support = 0.0826: HB2 HIS+ 98 - HN VAL 94 12.37 +/- 2.23 36.215% * 38.9000% (0.68 0.02 0.13) = 56.665% kept HA1 GLY 58 - HN VAL 94 17.20 +/- 3.61 14.155% * 41.1223% (0.72 0.02 0.02) = 23.413% kept HB2 HIS+ 98 - HN VAL 105 14.34 +/- 2.05 25.636% * 9.7115% (0.17 0.02 0.02) = 10.014% kept HA1 GLY 58 - HN VAL 105 16.04 +/- 4.52 23.993% * 10.2663% (0.18 0.02 0.02) = 9.908% kept Distance limit 5.50 A violated in 17 structures by 4.77 A, eliminated. Peak unassigned. Peak 524 (1.76, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.986, support = 2.69, residual support = 18.8: * O HB VAL 94 - HN VAL 94 3.06 +/- 0.57 45.785% * 97.5244% (0.99 10.0 2.70 18.90) = 99.635% kept HB3 GLU- 18 - HN VAL 94 10.05 +/- 3.90 5.177% * 1.6895% (0.52 1.0 0.66 1.66) = 0.195% kept HB VAL 94 - HN VAL 105 7.29 +/- 2.66 18.079% * 0.3903% (0.25 1.0 0.32 0.84) = 0.157% kept HB3 GLU- 18 - HN VAL 105 9.85 +/- 5.27 14.867% * 0.0128% (0.13 1.0 0.02 0.02) = 0.004% HB2 ARG+ 84 - HN VAL 94 13.04 +/- 2.32 1.082% * 0.0956% (0.97 1.0 0.02 0.02) = 0.002% HG2 PRO 31 - HN VAL 94 10.51 +/- 3.26 4.216% * 0.0150% (0.15 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN VAL 94 13.52 +/- 4.03 3.230% * 0.0171% (0.17 1.0 0.02 0.02) = 0.001% HB2 HIS+ 7 - HN VAL 94 20.38 +/- 6.32 0.524% * 0.0973% (0.99 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN VAL 105 10.81 +/- 2.86 1.598% * 0.0239% (0.24 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN VAL 94 21.03 +/- 4.18 0.230% * 0.0513% (0.52 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HN VAL 105 11.17 +/- 3.37 2.110% * 0.0043% (0.04 1.0 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 94 19.47 +/- 3.47 0.266% * 0.0301% (0.31 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN VAL 105 21.30 +/- 5.41 0.314% * 0.0243% (0.25 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN VAL 105 11.03 +/- 2.09 1.742% * 0.0038% (0.04 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 105 19.46 +/- 5.17 0.300% * 0.0128% (0.13 1.0 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 105 17.44 +/- 4.11 0.477% * 0.0075% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.15 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): 9 chemical-shift based assignments, quality = 0.63, support = 0.02, residual support = 0.02: HG3 PRO 104 - HN LYS+ 32 11.73 +/- 3.19 20.156% * 23.7843% (0.92 0.02 0.02) = 41.985% kept HB VAL 13 - HN LYS+ 32 14.09 +/- 2.56 13.630% * 8.7887% (0.34 0.02 0.02) = 10.491% kept HB2 LYS+ 108 - HN LYS+ 32 19.08 +/- 3.70 5.122% * 23.1070% (0.89 0.02 0.02) = 10.366% kept HB VAL 122 - HN LYS+ 32 20.41 +/- 5.72 8.744% * 10.5924% (0.41 0.02 0.02) = 8.112% kept HB3 GLU- 109 - HN LYS+ 32 17.73 +/- 4.46 8.006% * 11.5513% (0.45 0.02 0.02) = 8.099% kept HG3 PRO 116 - HN LYS+ 32 15.73 +/- 3.93 9.940% * 7.9524% (0.31 0.02 0.02) = 6.922% kept HG2 PRO 86 - HN LYS+ 32 15.23 +/- 3.65 10.411% * 5.7362% (0.22 0.02 0.02) = 5.230% kept HB VAL 105 - HN LYS+ 32 13.65 +/- 3.24 14.548% * 3.9754% (0.15 0.02 0.02) = 5.065% kept HB2 HIS+ 14 - HN LYS+ 32 15.41 +/- 2.04 9.442% * 4.5123% (0.17 0.02 0.02) = 3.731% kept Distance limit 4.40 A violated in 20 structures by 4.81 A, eliminated. Peak unassigned. Peak 528 (1.58, 8.82, 121.40 ppm): 11 chemical-shift based assignments, quality = 0.744, support = 2.82, residual support = 42.6: O HB3 LYS+ 32 - HN LYS+ 32 3.16 +/- 0.55 36.661% * 94.9571% (0.76 10.0 2.83 42.69) = 96.685% kept HD3 LYS+ 32 - HN LYS+ 32 3.94 +/- 0.98 26.174% * 4.4325% (0.28 1.0 2.57 42.69) = 3.222% kept HB ILE 19 - HN LYS+ 32 5.91 +/- 2.18 18.593% * 0.1114% (0.89 1.0 0.02 0.02) = 0.058% HG LEU 17 - HN LYS+ 32 9.22 +/- 2.82 4.674% * 0.1078% (0.86 1.0 0.02 0.02) = 0.014% HD3 LYS+ 60 - HN LYS+ 32 13.96 +/- 3.74 2.156% * 0.0995% (0.80 1.0 0.02 0.02) = 0.006% HG3 LYS+ 60 - HN LYS+ 32 14.17 +/- 4.34 1.817% * 0.1147% (0.92 1.0 0.02 0.02) = 0.006% HB3 LEU 90 - HN LYS+ 32 13.38 +/- 3.76 3.198% * 0.0466% (0.37 1.0 0.02 0.67) = 0.004% HG13 ILE 29 - HN LYS+ 32 9.47 +/- 1.61 2.803% * 0.0345% (0.28 1.0 0.02 0.02) = 0.003% HB3 LEU 17 - HN LYS+ 32 9.40 +/- 2.38 2.393% * 0.0246% (0.20 1.0 0.02 0.02) = 0.002% HB3 LEU 9 - HN LYS+ 32 15.69 +/- 5.65 0.892% * 0.0466% (0.37 1.0 0.02 0.02) = 0.001% QG2 THR 24 - HN LYS+ 32 14.18 +/- 2.18 0.639% * 0.0246% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.23 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 = 3.69, residual support = 42.6: * O HA LYS+ 32 - HN LYS+ 32 2.84 +/- 0.18 83.909% * 96.6582% (0.96 10.0 3.70 42.69) = 99.845% kept HA ASN 89 - HN LYS+ 32 11.32 +/- 3.63 4.382% * 2.6597% (0.65 1.0 0.81 1.91) = 0.143% kept HA ALA 103 - HN LYS+ 32 11.39 +/- 3.21 2.660% * 0.0947% (0.94 1.0 0.02 0.02) = 0.003% HA GLU- 50 - HN LYS+ 32 13.72 +/- 3.08 1.926% * 0.0925% (0.92 1.0 0.02 0.02) = 0.002% HA ILE 100 - HN LYS+ 32 13.28 +/- 2.60 1.195% * 0.1002% (1.00 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN LYS+ 32 13.52 +/- 2.97 1.393% * 0.0802% (0.80 1.0 0.02 0.02) = 0.001% HA ILE 101 - HN LYS+ 32 13.24 +/- 2.39 1.108% * 0.0999% (0.99 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 32 12.63 +/- 2.52 1.369% * 0.0641% (0.64 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN LYS+ 32 16.65 +/- 4.03 0.690% * 0.0993% (0.99 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN LYS+ 32 18.42 +/- 2.83 0.408% * 0.0223% (0.22 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 32 17.31 +/- 2.43 0.488% * 0.0155% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 32 19.01 +/- 4.21 0.473% * 0.0136% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 530 (4.73, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.72, support = 3.32, residual support = 9.97: * O HA PRO 31 - HN LYS+ 32 2.36 +/- 0.23 83.263% * 91.6562% (0.72 10.0 3.33 10.02) = 99.306% kept HA2 GLY 30 - HN LYS+ 32 6.05 +/- 0.79 6.889% * 6.4506% (0.41 1.0 2.49 2.85) = 0.578% kept HA ASN 89 - HN LYS+ 32 11.32 +/- 3.63 5.472% * 1.5652% (0.30 1.0 0.81 1.91) = 0.111% kept HA VAL 40 - HN LYS+ 32 9.67 +/- 2.38 2.750% * 0.0614% (0.48 1.0 0.02 0.02) = 0.002% HA MET 118 - HN LYS+ 32 18.39 +/- 5.16 0.735% * 0.0715% (0.56 1.0 0.02 0.02) = 0.001% HA HIS+ 7 - HN LYS+ 32 17.60 +/- 5.21 0.408% * 0.1237% (0.98 1.0 0.02 0.02) = 0.001% HA HIS+ 5 - HN LYS+ 32 19.13 +/- 5.13 0.483% * 0.0715% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 4.62 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 = 0.02, residual support = 0.02: HN LEU 17 - HN LYS+ 32 7.90 +/- 1.90 67.268% * 62.7667% (0.37 0.02 0.02) = 77.600% kept HN MET 97 - HN LYS+ 32 12.13 +/- 3.18 32.732% * 37.2333% (0.22 0.02 0.02) = 22.400% kept Distance limit 4.49 A violated in 16 structures by 2.92 A, eliminated. Peak unassigned. Peak 532 (7.31, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.661, support = 2.6, residual support = 33.5: QD PHE 34 - HN LYS+ 32 4.25 +/- 1.12 26.143% * 55.9085% (0.86 2.78 33.56) = 55.338% kept HZ PHE 34 - HN LYS+ 32 4.57 +/- 1.78 25.169% * 28.1386% (0.41 2.95 33.56) = 26.813% kept QE PHE 34 - HN LYS+ 32 3.55 +/- 1.27 31.795% * 14.6510% (0.41 1.54 33.56) = 17.636% kept HN VAL 47 - HN LYS+ 32 10.76 +/- 3.32 7.803% * 0.4282% (0.92 0.02 0.02) = 0.127% kept HN ILE 48 - HN LYS+ 32 10.42 +/- 2.72 6.574% * 0.2441% (0.52 0.02 0.46) = 0.061% HN ARG+ 84 - HN LYS+ 32 18.70 +/- 2.96 0.764% * 0.4388% (0.94 0.02 0.02) = 0.013% HZ2 TRP 51 - HN LYS+ 32 12.84 +/- 2.60 1.752% * 0.1907% (0.41 0.02 0.02) = 0.013% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 535 (0.94, 8.31, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.455, support = 3.31, residual support = 8.97: * QG2 VAL 99 - HN VAL 99 3.08 +/- 0.57 56.780% * 51.5862% (0.44 3.49 9.81) = 90.877% kept HG LEU 74 - HN VAL 99 7.65 +/- 1.87 7.402% * 33.9620% (0.61 1.67 0.69) = 7.800% kept QD1 LEU 17 - HN VAL 99 11.73 +/- 3.58 2.386% * 10.8601% (0.85 0.38 0.25) = 0.804% kept HG12 ILE 68 - HN VAL 99 8.45 +/- 2.73 12.305% * 0.5442% (0.81 0.02 0.29) = 0.208% kept QG2 ILE 29 - HN VAL 99 8.80 +/- 2.35 5.779% * 0.5442% (0.81 0.02 0.02) = 0.098% HG12 ILE 29 - HN VAL 99 10.75 +/- 3.61 5.084% * 0.5856% (0.87 0.02 0.02) = 0.092% QG2 VAL 73 - HN VAL 99 9.02 +/- 2.49 6.423% * 0.2721% (0.41 0.02 0.02) = 0.054% QG2 VAL 62 - HN VAL 99 12.23 +/- 2.91 1.926% * 0.5740% (0.85 0.02 0.02) = 0.034% QG1 VAL 105 - HN VAL 99 12.41 +/- 1.98 1.293% * 0.5856% (0.87 0.02 0.02) = 0.023% HG3 LYS+ 63 - HN VAL 99 17.34 +/- 3.12 0.621% * 0.4859% (0.72 0.02 0.02) = 0.009% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 536 (2.18, 8.31, 121.53 ppm): 11 chemical-shift based assignments, quality = 0.8, support = 0.864, residual support = 1.14: HG2 GLN 102 - HN VAL 99 8.51 +/- 2.88 18.773% * 31.4611% (0.90 0.89 0.74) = 35.631% kept HG2 GLN 16 - HN VAL 99 11.21 +/- 5.86 17.727% * 26.0834% (0.89 0.74 1.61) = 27.896% kept HG3 GLN 16 - HN VAL 99 11.67 +/- 6.06 14.882% * 29.4845% (0.78 0.95 1.61) = 26.472% kept HA1 GLY 58 - HN VAL 99 11.62 +/- 4.95 15.303% * 10.1342% (0.26 0.97 0.02) = 9.356% kept HB3 GLU- 75 - HN VAL 99 9.23 +/- 2.98 14.038% * 0.2530% (0.32 0.02 0.02) = 0.214% kept HB3 PRO 104 - HN VAL 99 13.12 +/- 2.67 2.515% * 0.6921% (0.87 0.02 0.02) = 0.105% kept HG2 MET 126 - HN VAL 99 19.21 +/- 9.67 4.286% * 0.3491% (0.44 0.02 0.02) = 0.090% HB2 ASP- 82 - HN VAL 99 15.54 +/- 3.37 1.882% * 0.7155% (0.90 0.02 0.02) = 0.081% HG2 PRO 104 - HN VAL 99 12.08 +/- 2.36 2.834% * 0.4639% (0.58 0.02 0.02) = 0.079% HG3 GLU- 54 - HN VAL 99 16.33 +/- 5.09 6.123% * 0.1419% (0.18 0.02 0.02) = 0.052% HB2 LYS+ 113 - HN VAL 99 19.29 +/- 5.38 1.636% * 0.2213% (0.28 0.02 0.02) = 0.022% Distance limit 4.08 A violated in 1 structures by 0.67 A, kept. Peak 537 (4.90, 8.31, 121.53 ppm): 7 chemical-shift based assignments, quality = 0.252, support = 3.23, residual support = 16.4: * O HA HIS+ 98 - HN VAL 99 2.75 +/- 0.41 79.891% * 89.8787% (0.25 10.0 3.23 16.46) = 99.503% kept HA GLN 102 - HN VAL 99 9.13 +/- 1.57 3.521% * 9.5501% (0.37 1.0 1.44 0.74) = 0.466% kept HA ILE 19 - HN VAL 99 9.23 +/- 3.53 9.137% * 0.1329% (0.37 1.0 0.02 0.02) = 0.017% HA SER 69 - HN VAL 99 11.62 +/- 2.87 3.633% * 0.2091% (0.58 1.0 0.02 0.02) = 0.011% HA ALA 33 - HN VAL 99 14.47 +/- 3.34 0.836% * 0.1329% (0.37 1.0 0.02 0.02) = 0.002% HA THR 95 - HN VAL 99 10.62 +/- 1.90 1.682% * 0.0437% (0.12 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 99 12.94 +/- 2.07 1.299% * 0.0525% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 538 (3.15, 8.31, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.683, support = 3.33, residual support = 16.2: * HB3 HIS+ 98 - HN VAL 99 3.38 +/- 0.85 65.591% * 89.4577% (0.69 3.37 16.46) = 98.442% kept HA1 GLY 58 - HN VAL 99 11.62 +/- 4.95 11.130% * 7.7835% (0.21 0.97 0.02) = 1.453% kept HE3 LYS+ 72 - HN VAL 99 11.83 +/- 3.53 15.087% * 0.1930% (0.25 0.02 0.02) = 0.049% HD2 ARG+ 53 - HN VAL 99 16.16 +/- 4.25 1.367% * 0.6700% (0.87 0.02 0.02) = 0.015% HD3 PRO 35 - HN VAL 99 17.12 +/- 3.13 1.218% * 0.6943% (0.90 0.02 0.02) = 0.014% HB3 PHE 34 - HN VAL 99 14.79 +/- 2.96 1.816% * 0.4211% (0.55 0.02 0.02) = 0.013% HE3 LYS+ 117 - HN VAL 99 19.46 +/- 7.51 1.951% * 0.2143% (0.28 0.02 0.02) = 0.007% HD3 ARG+ 84 - HN VAL 99 18.27 +/- 3.45 0.770% * 0.2143% (0.28 0.02 0.02) = 0.003% HE3 LYS+ 108 - HN VAL 99 20.00 +/- 3.61 0.586% * 0.2143% (0.28 0.02 0.02) = 0.002% HE3 LYS+ 81 - HN VAL 99 21.06 +/- 3.38 0.484% * 0.1374% (0.18 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 539 (2.89, 8.31, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.722, support = 3.3, residual support = 16.0: * HB2 HIS+ 98 - HN VAL 99 3.39 +/- 0.86 90.980% * 79.4227% (0.72 3.36 16.46) = 97.496% kept HA1 GLY 58 - HN VAL 99 11.62 +/- 4.95 9.020% * 20.5773% (0.65 0.97 0.02) = 2.504% kept Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 540 (1.68, 8.31, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.903, support = 3.27, residual support = 9.81: * O HB VAL 99 - HN VAL 99 3.19 +/- 0.48 91.218% * 99.7912% (0.90 10.0 3.27 9.81) = 99.995% kept HB3 MET 126 - HN VAL 99 18.37 +/- 9.24 3.747% * 0.0646% (0.58 1.0 0.02 0.02) = 0.003% HD3 LYS+ 55 - HN VAL 99 17.06 +/- 3.94 1.089% * 0.0998% (0.90 1.0 0.02 0.02) = 0.001% HB2 HIS+ 8 - HN VAL 99 17.87 +/- 5.69 2.679% * 0.0222% (0.20 1.0 0.02 0.02) = 0.001% HG3 ARG+ 84 - HN VAL 99 16.83 +/- 3.32 1.267% * 0.0222% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.81 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 = 0.482, support = 1.15, residual support = 1.94: QD1 ILE 101 - HN VAL 99 6.37 +/- 2.56 51.405% * 71.8925% (0.41 1.45 2.65) = 73.014% kept QD1 LEU 23 - HN VAL 99 8.16 +/- 3.60 48.595% * 28.1075% (0.69 0.33 0.02) = 26.986% kept Distance limit 5.20 A violated in 1 structures by 0.26 A, kept. Peak 542 (4.98, 8.31, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 0.02, residual support = 0.267: HA ILE 68 - HN VAL 99 9.11 +/- 2.59 78.098% * 75.0260% (0.48 0.02 0.29) = 91.462% kept HA PHE 34 - HN VAL 99 15.90 +/- 3.04 21.902% * 24.9740% (0.16 0.02 0.02) = 8.538% kept Distance limit 4.18 A violated in 17 structures by 4.79 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): 2 diagonal assignments: * HN LYS+ 110 - HN LYS+ 110 (0.86) kept HN HIS+ 5 - HN HIS+ 5 (0.59) kept Peak 546 (1.61, 8.09, 121.23 ppm): 20 chemical-shift based assignments, quality = 0.867, support = 4.82, residual support = 15.7: HG2 LYS+ 110 - HN LYS+ 110 3.74 +/- 1.11 39.295% * 45.6298% (0.87 4.73 15.92) = 54.327% kept * HG3 LYS+ 110 - HN LYS+ 110 4.07 +/- 0.46 30.072% * 48.7918% (0.87 5.05 15.92) = 44.456% kept HB3 LEU 17 - HN HIS+ 5 16.83 +/- 6.97 10.025% * 3.7717% (0.62 0.55 0.02) = 1.146% kept HB3 LEU 17 - HN LYS+ 110 16.27 +/- 5.26 2.631% * 0.1865% (0.84 0.02 0.02) = 0.015% HG3 LYS+ 78 - HN LYS+ 110 19.09 +/- 5.87 1.613% * 0.1547% (0.70 0.02 0.02) = 0.008% HG3 LYS+ 110 - HN HIS+ 5 25.77 +/- 8.00 1.668% * 0.1424% (0.64 0.02 0.02) = 0.007% HD3 LYS+ 32 - HN HIS+ 5 18.44 +/- 6.39 1.592% * 0.1277% (0.58 0.02 0.02) = 0.006% HG2 LYS+ 110 - HN HIS+ 5 26.02 +/- 7.97 1.390% * 0.1421% (0.64 0.02 0.02) = 0.006% HD3 LYS+ 32 - HN LYS+ 110 17.62 +/- 5.50 0.857% * 0.1733% (0.78 0.02 0.02) = 0.005% HB3 LYS+ 32 - HN LYS+ 110 17.43 +/- 5.55 1.727% * 0.0794% (0.36 0.02 0.02) = 0.004% HG LEU 23 - HN HIS+ 5 16.79 +/- 7.93 2.324% * 0.0585% (0.26 0.02 0.02) = 0.004% HG12 ILE 101 - HN LYS+ 110 15.44 +/- 3.19 1.045% * 0.0941% (0.42 0.02 0.02) = 0.003% HB ILE 100 - HN LYS+ 110 16.84 +/- 3.17 1.010% * 0.0941% (0.42 0.02 0.02) = 0.003% HG LEU 23 - HN LYS+ 110 18.65 +/- 4.88 1.117% * 0.0794% (0.36 0.02 0.02) = 0.003% HB3 LYS+ 32 - HN HIS+ 5 18.68 +/- 6.29 1.380% * 0.0585% (0.26 0.02 0.02) = 0.002% HB2 LEU 67 - HN LYS+ 110 19.34 +/- 3.26 0.501% * 0.0941% (0.42 0.02 0.02) = 0.001% HB ILE 100 - HN HIS+ 5 19.88 +/- 4.49 0.636% * 0.0693% (0.31 0.02 0.02) = 0.001% HB2 LEU 67 - HN HIS+ 5 20.33 +/- 5.00 0.501% * 0.0693% (0.31 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN HIS+ 5 27.07 +/- 7.41 0.279% * 0.1140% (0.51 0.02 0.02) = 0.001% HG12 ILE 101 - HN HIS+ 5 21.11 +/- 4.72 0.336% * 0.0693% (0.31 0.02 0.02) = 0.001% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.07, 8.08, 121.15 ppm): 2 diagonal assignments: * HN HIS+ 5 - HN HIS+ 5 (0.83) kept HN LYS+ 110 - HN LYS+ 110 (0.68) kept Peak 548 (2.21, 8.08, 121.15 ppm): 28 chemical-shift based assignments, quality = 0.922, support = 3.26, residual support = 13.0: * HG3 GLU- 109 - HN LYS+ 110 4.18 +/- 0.61 35.974% * 81.5051% (0.93 3.30 13.18) = 98.320% kept HA1 GLY 58 - HN HIS+ 5 18.89 +/- 8.79 3.554% * 7.4982% (0.30 0.93 0.02) = 0.894% kept HG3 GLU- 18 - HN HIS+ 5 18.45 +/- 5.73 1.416% * 3.2469% (0.71 0.17 0.02) = 0.154% kept HG3 GLU- 18 - HN LYS+ 110 13.98 +/- 6.10 8.849% * 0.4179% (0.79 0.02 0.02) = 0.124% kept HB2 LYS+ 113 - HN LYS+ 110 9.26 +/- 1.95 5.379% * 0.4179% (0.79 0.02 0.02) = 0.075% HG3 GLU- 54 - HN LYS+ 110 23.58 +/- 8.78 4.372% * 0.4818% (0.91 0.02 0.02) = 0.071% HG3 GLU- 107 - HN LYS+ 110 9.91 +/- 1.48 4.091% * 0.4359% (0.82 0.02 0.02) = 0.060% HG3 GLU- 54 - HN HIS+ 5 20.05 +/- 9.35 2.740% * 0.4312% (0.81 0.02 0.02) = 0.040% HB2 GLU- 50 - HN HIS+ 5 19.06 +/- 8.43 2.575% * 0.4052% (0.77 0.02 0.02) = 0.035% HG3 GLU- 75 - HN LYS+ 110 16.56 +/- 4.54 5.450% * 0.1611% (0.30 0.02 0.02) = 0.029% HB3 PRO 52 - HN LYS+ 110 25.56 +/- 7.57 3.186% * 0.2746% (0.52 0.02 0.02) = 0.029% HB2 GLU- 50 - HN LYS+ 110 21.84 +/- 5.94 1.851% * 0.4527% (0.86 0.02 0.02) = 0.028% HB3 PRO 52 - HN HIS+ 5 21.09 +/-10.77 2.824% * 0.2458% (0.46 0.02 0.02) = 0.023% HG3 MET 118 - HN LYS+ 110 16.12 +/- 3.85 1.541% * 0.3376% (0.64 0.02 0.02) = 0.017% HG3 MET 126 - HN LYS+ 110 22.93 +/- 7.09 0.977% * 0.5116% (0.97 0.02 0.02) = 0.017% HG3 GLU- 109 - HN HIS+ 5 25.72 +/- 8.31 0.925% * 0.4419% (0.83 0.02 0.02) = 0.014% HB3 PRO 104 - HN LYS+ 110 11.07 +/- 2.35 4.798% * 0.0805% (0.15 0.02 0.02) = 0.013% HA1 GLY 58 - HN LYS+ 110 20.93 +/- 5.67 1.899% * 0.1801% (0.34 0.02 0.02) = 0.011% HB2 LYS+ 113 - HN HIS+ 5 26.09 +/- 7.50 0.854% * 0.3740% (0.71 0.02 0.02) = 0.011% HG2 MET 126 - HN LYS+ 110 23.02 +/- 6.69 0.690% * 0.3165% (0.60 0.02 0.02) = 0.007% HG3 GLU- 107 - HN HIS+ 5 26.83 +/- 7.21 0.544% * 0.3902% (0.74 0.02 0.02) = 0.007% HG2 GLN 16 - HN HIS+ 5 16.36 +/- 5.46 2.808% * 0.0632% (0.12 0.02 0.02) = 0.006% HG3 MET 118 - HN HIS+ 5 25.60 +/- 6.18 0.366% * 0.3022% (0.57 0.02 0.02) = 0.004% HG3 MET 126 - HN HIS+ 5 30.94 +/- 7.26 0.174% * 0.4579% (0.87 0.02 0.02) = 0.003% HG2 GLN 16 - HN LYS+ 110 17.36 +/- 4.04 1.058% * 0.0706% (0.13 0.02 0.02) = 0.003% HG3 GLU- 75 - HN HIS+ 5 22.87 +/- 5.99 0.497% * 0.1442% (0.27 0.02 0.02) = 0.002% HG2 MET 126 - HN HIS+ 5 31.36 +/- 6.96 0.171% * 0.2833% (0.54 0.02 0.02) = 0.002% HB3 PRO 104 - HN HIS+ 5 22.12 +/- 5.18 0.438% * 0.0721% (0.14 0.02 0.02) = 0.001% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.22, 8.08, 121.15 ppm): 36 chemical-shift based assignments, quality = 0.869, support = 2.7, residual support = 14.7: * O HA LYS+ 110 - HN LYS+ 110 2.71 +/- 0.25 38.399% * 57.2459% (0.99 10.0 2.23 15.92) = 56.551% kept O HA GLU- 109 - HN LYS+ 110 2.69 +/- 0.41 40.612% * 41.5690% (0.72 10.0 3.31 13.18) = 43.431% kept HB3 SER 49 - HN HIS+ 5 19.71 +/- 8.46 1.813% * 0.0511% (0.88 1.0 0.02 0.02) = 0.002% HA HIS+ 8 - HN HIS+ 5 8.09 +/- 1.99 2.980% * 0.0290% (0.50 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN LYS+ 110 22.85 +/- 5.82 1.057% * 0.0571% (0.98 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN LYS+ 110 14.51 +/- 5.56 1.290% * 0.0458% (0.79 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HN LYS+ 110 24.31 +/- 9.09 1.020% * 0.0393% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN LYS+ 110 6.39 +/- 0.31 2.923% * 0.0127% (0.22 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 110 11.71 +/- 2.28 0.631% * 0.0534% (0.92 1.0 0.02 0.02) = 0.001% HB3 HIS+ 14 - HN HIS+ 5 16.85 +/- 6.00 0.805% * 0.0410% (0.71 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 110 13.91 +/- 3.94 1.252% * 0.0196% (0.34 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN HIS+ 5 13.37 +/- 3.08 0.487% * 0.0460% (0.79 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN HIS+ 5 20.58 +/- 9.76 0.622% * 0.0352% (0.61 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN HIS+ 5 17.75 +/- 5.44 0.506% * 0.0410% (0.71 1.0 0.02 0.02) = 0.001% HA SER 49 - HN HIS+ 5 19.64 +/- 7.94 0.494% * 0.0392% (0.67 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 110 15.83 +/- 3.91 0.746% * 0.0257% (0.44 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN HIS+ 5 14.86 +/- 3.42 0.361% * 0.0508% (0.87 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 22.39 +/- 5.23 0.333% * 0.0437% (0.75 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 5 19.88 +/- 5.90 0.248% * 0.0511% (0.88 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 110 22.02 +/- 6.92 0.203% * 0.0567% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN HIS+ 5 26.05 +/- 7.66 0.223% * 0.0512% (0.88 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 110 21.95 +/- 6.14 0.719% * 0.0143% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 22.73 +/- 5.09 0.133% * 0.0571% (0.98 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN LYS+ 110 20.40 +/- 4.69 0.154% * 0.0458% (0.79 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN HIS+ 5 19.94 +/- 8.08 0.498% * 0.0128% (0.22 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 5 21.18 +/- 5.13 0.127% * 0.0478% (0.82 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN HIS+ 5 25.23 +/- 7.62 0.160% * 0.0372% (0.64 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 110 23.73 +/- 6.19 0.102% * 0.0513% (0.88 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HN LYS+ 110 24.78 +/- 6.71 0.132% * 0.0324% (0.56 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN HIS+ 5 26.78 +/- 7.79 0.101% * 0.0230% (0.40 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 5 21.41 +/- 4.96 0.128% * 0.0176% (0.30 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN HIS+ 5 22.88 +/- 7.37 0.196% * 0.0114% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 5 19.97 +/- 5.39 0.177% * 0.0096% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN HIS+ 5 26.53 +/- 7.66 0.134% * 0.0114% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 21.36 +/- 4.27 0.137% * 0.0108% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 110 24.34 +/- 4.50 0.096% * 0.0127% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 550 (1.61, 8.08, 121.15 ppm): 20 chemical-shift based assignments, quality = 0.982, support = 4.81, residual support = 15.7: * HG2 LYS+ 110 - HN LYS+ 110 3.74 +/- 1.11 39.295% * 45.3063% (0.99 4.73 15.92) = 54.313% kept HG3 LYS+ 110 - HN LYS+ 110 4.07 +/- 0.46 30.072% * 48.2311% (0.98 5.05 15.92) = 44.248% kept HB3 LEU 17 - HN HIS+ 5 16.83 +/- 6.97 10.025% * 4.4498% (0.83 0.55 0.02) = 1.361% kept HB3 LEU 17 - HN LYS+ 110 16.27 +/- 5.26 2.631% * 0.1811% (0.93 0.02 0.02) = 0.015% HG3 LYS+ 110 - HN HIS+ 5 25.77 +/- 8.00 1.668% * 0.1710% (0.88 0.02 0.02) = 0.009% HG3 LYS+ 78 - HN LYS+ 110 19.09 +/- 5.87 1.613% * 0.1599% (0.82 0.02 0.02) = 0.008% HG2 LYS+ 110 - HN HIS+ 5 26.02 +/- 7.97 1.390% * 0.1714% (0.88 0.02 0.02) = 0.007% HD3 LYS+ 32 - HN HIS+ 5 18.44 +/- 6.39 1.592% * 0.1486% (0.77 0.02 0.02) = 0.007% HG LEU 23 - HN HIS+ 5 16.79 +/- 7.93 2.324% * 0.0768% (0.40 0.02 0.02) = 0.005% HD3 LYS+ 32 - HN LYS+ 110 17.62 +/- 5.50 0.857% * 0.1661% (0.86 0.02 0.02) = 0.004% HB3 LYS+ 32 - HN LYS+ 110 17.43 +/- 5.55 1.727% * 0.0719% (0.37 0.02 0.02) = 0.004% HG12 ILE 101 - HN LYS+ 110 15.44 +/- 3.19 1.045% * 0.1007% (0.52 0.02 0.02) = 0.003% HB ILE 100 - HN LYS+ 110 16.84 +/- 3.17 1.010% * 0.1007% (0.52 0.02 0.02) = 0.003% HG LEU 23 - HN LYS+ 110 18.65 +/- 4.88 1.117% * 0.0858% (0.44 0.02 0.02) = 0.003% HB3 LYS+ 32 - HN HIS+ 5 18.68 +/- 6.29 1.380% * 0.0643% (0.33 0.02 0.02) = 0.003% HB ILE 100 - HN HIS+ 5 19.88 +/- 4.49 0.636% * 0.0902% (0.46 0.02 0.02) = 0.002% HB2 LEU 67 - HN LYS+ 110 19.34 +/- 3.26 0.501% * 0.1007% (0.52 0.02 0.02) = 0.002% HB2 LEU 67 - HN HIS+ 5 20.33 +/- 5.00 0.501% * 0.0902% (0.46 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN HIS+ 5 27.07 +/- 7.41 0.279% * 0.1431% (0.74 0.02 0.02) = 0.001% HG12 ILE 101 - HN HIS+ 5 21.11 +/- 4.72 0.336% * 0.0902% (0.46 0.02 0.02) = 0.001% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.75, 8.08, 121.15 ppm): 18 chemical-shift based assignments, quality = 0.874, support = 1.52, residual support = 2.52: * O HA HIS+ 5 - HN HIS+ 5 2.79 +/- 0.06 73.120% * 98.8586% (0.87 10.0 1.52 2.52) = 99.977% kept HA HIS+ 7 - HN HIS+ 5 6.69 +/- 0.71 6.369% * 0.0793% (0.54 1.0 0.02 0.02) = 0.007% HA VAL 40 - HN LYS+ 110 21.13 +/- 5.19 2.328% * 0.1462% (0.99 1.0 0.02 0.02) = 0.005% HA ASP- 115 - HN LYS+ 110 12.23 +/- 2.83 9.117% * 0.0364% (0.25 1.0 0.02 0.02) = 0.005% HA MET 118 - HN LYS+ 110 15.96 +/- 3.33 0.729% * 0.1449% (0.98 1.0 0.02 0.02) = 0.001% HA HIS+ 5 - HN LYS+ 110 25.72 +/- 8.19 0.657% * 0.1449% (0.98 1.0 0.02 0.02) = 0.001% HA VAL 40 - HN HIS+ 5 20.85 +/- 5.67 0.486% * 0.1308% (0.88 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 110 11.71 +/- 2.28 1.404% * 0.0418% (0.28 1.0 0.02 0.02) = 0.001% HA MET 118 - HN HIS+ 5 25.32 +/- 5.47 0.223% * 0.1297% (0.87 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN LYS+ 110 13.27 +/- 2.83 1.180% * 0.0226% (0.15 1.0 0.02 0.02) = 0.000% HA HIS+ 7 - HN LYS+ 110 24.90 +/- 7.86 0.291% * 0.0887% (0.60 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN HIS+ 5 25.27 +/- 6.43 0.655% * 0.0326% (0.22 1.0 0.02 0.02) = 0.000% HA ASN 15 - HN HIS+ 5 16.63 +/- 5.93 0.845% * 0.0229% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 31 - HN HIS+ 5 18.15 +/- 5.40 0.867% * 0.0177% (0.12 1.0 0.02 0.02) = 0.000% HA PRO 31 - HN LYS+ 110 17.18 +/- 4.40 0.700% * 0.0198% (0.13 1.0 0.02 0.02) = 0.000% HA ASN 15 - HN LYS+ 110 18.66 +/- 3.83 0.450% * 0.0256% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 5 21.18 +/- 5.13 0.282% * 0.0374% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN HIS+ 5 24.10 +/- 5.70 0.297% * 0.0202% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 552 (4.45, 8.33, 121.27 ppm): 11 chemical-shift based assignments, quality = 0.486, support = 3.4, residual support = 9.8: * O HA VAL 99 - HN VAL 99 2.84 +/- 0.09 70.866% * 87.2071% (0.49 10.0 3.42 9.81) = 98.122% kept HA ILE 100 - HN VAL 99 5.38 +/- 0.40 11.528% * 8.7697% (0.39 1.0 2.51 10.63) = 1.605% kept HA ILE 101 - HN VAL 99 7.58 +/- 0.98 4.600% * 3.5723% (0.41 1.0 0.98 2.65) = 0.261% kept HA VAL 73 - HN VAL 99 9.54 +/- 2.56 3.938% * 0.0610% (0.34 1.0 0.02 0.02) = 0.004% HA GLU- 50 - HN VAL 99 13.94 +/- 3.32 2.256% * 0.0842% (0.47 1.0 0.02 0.02) = 0.003% HA ALA 103 - HN VAL 99 11.63 +/- 2.02 1.476% * 0.0529% (0.30 1.0 0.02 0.02) = 0.001% HB THR 24 - HN VAL 99 14.69 +/- 4.87 1.822% * 0.0391% (0.22 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN VAL 99 13.19 +/- 2.59 1.119% * 0.0564% (0.32 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 99 12.94 +/- 2.07 1.000% * 0.0582% (0.33 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN VAL 99 17.43 +/- 3.63 0.902% * 0.0633% (0.35 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN VAL 99 20.03 +/- 3.99 0.494% * 0.0359% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 553 (8.31, 8.33, 121.27 ppm): 1 diagonal assignment: * HN VAL 99 - HN VAL 99 (0.46) kept Peak 554 (2.02, 8.22, 121.12 ppm): 34 chemical-shift based assignments, quality = 0.797, support = 3.5, residual support = 20.6: * O HB VAL 105 - HN VAL 105 3.21 +/- 0.37 26.711% * 95.2427% (0.80 10.0 3.52 20.74) = 99.327% kept HB VAL 105 - HN VAL 94 9.36 +/- 3.27 7.420% * 0.8081% (0.15 1.0 0.88 0.84) = 0.234% kept HB2 GLU- 18 - HN VAL 94 10.02 +/- 3.68 3.580% * 1.5171% (0.17 1.0 1.53 1.66) = 0.212% kept HB3 LYS+ 110 - HN VAL 105 9.41 +/- 3.41 3.073% * 0.9198% (0.49 1.0 0.32 0.02) = 0.110% kept HB2 GLU- 18 - HN VAL 105 9.96 +/- 5.03 7.085% * 0.1032% (0.87 1.0 0.02 0.02) = 0.029% HG2 PRO 86 - HN VAL 105 8.13 +/- 2.43 7.274% * 0.0817% (0.69 1.0 0.02 0.02) = 0.023% HG2 PRO 116 - HN VAL 105 10.52 +/- 3.74 2.952% * 0.1179% (0.99 1.0 0.02 0.02) = 0.014% HB3 PRO 31 - HN VAL 105 11.45 +/- 2.72 1.420% * 0.1148% (0.97 1.0 0.02 0.02) = 0.006% HB3 PRO 112 - HN VAL 105 12.00 +/- 2.85 1.265% * 0.1187% (1.00 1.0 0.02 0.02) = 0.006% HB3 GLU- 107 - HN VAL 105 8.70 +/- 1.00 1.864% * 0.0769% (0.65 1.0 0.02 0.02) = 0.006% HG3 PRO 86 - HN VAL 105 7.88 +/- 2.25 3.590% * 0.0331% (0.28 1.0 0.02 0.02) = 0.005% HB2 PRO 112 - HN VAL 105 12.12 +/- 2.25 0.776% * 0.1187% (1.00 1.0 0.02 0.02) = 0.004% HB3 PRO 112 - HN VAL 94 14.93 +/- 5.09 3.635% * 0.0228% (0.19 1.0 0.02 0.02) = 0.003% HB2 HIS+ 14 - HN VAL 105 16.13 +/- 4.22 0.746% * 0.0909% (0.76 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN VAL 105 10.60 +/- 2.40 1.308% * 0.0485% (0.41 1.0 0.02 0.02) = 0.002% HB3 GLU- 45 - HN VAL 105 17.42 +/- 4.34 0.531% * 0.0952% (0.80 1.0 0.02 0.02) = 0.002% HG2 PRO 86 - HN VAL 94 11.26 +/- 3.21 2.972% * 0.0157% (0.13 1.0 0.02 0.02) = 0.002% HB2 PRO 112 - HN VAL 94 14.89 +/- 4.75 2.035% * 0.0228% (0.19 1.0 0.02 0.02) = 0.002% HG2 PRO 116 - HN VAL 94 13.12 +/- 4.03 2.002% * 0.0227% (0.19 1.0 0.02 0.02) = 0.002% HG3 PRO 86 - HN VAL 94 10.87 +/- 3.21 6.744% * 0.0064% (0.05 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN VAL 94 9.56 +/- 3.35 4.442% * 0.0093% (0.08 1.0 0.02 0.02) = 0.002% HB3 PRO 31 - HN VAL 94 11.00 +/- 3.49 1.410% * 0.0221% (0.19 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN VAL 94 13.22 +/- 3.76 2.002% * 0.0148% (0.12 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN VAL 105 17.77 +/- 3.45 0.250% * 0.1148% (0.97 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN VAL 94 13.21 +/- 4.87 2.534% * 0.0111% (0.09 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN VAL 105 20.16 +/- 3.76 0.116% * 0.1098% (0.92 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN VAL 105 18.46 +/- 3.61 0.191% * 0.0331% (0.28 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN VAL 94 16.47 +/- 3.68 0.286% * 0.0221% (0.19 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN VAL 94 16.33 +/- 3.50 0.359% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN VAL 105 19.90 +/- 5.75 0.312% * 0.0184% (0.15 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 94 18.17 +/- 3.96 0.228% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 94 20.08 +/- 3.46 0.145% * 0.0211% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN VAL 94 18.19 +/- 4.01 0.339% * 0.0064% (0.05 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN VAL 94 19.21 +/- 5.60 0.400% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.38, 8.22, 121.12 ppm): 26 chemical-shift based assignments, quality = 0.726, support = 5.01, residual support = 13.1: HA ASN 89 - HN VAL 105 4.87 +/- 0.93 17.256% * 37.9924% (0.76 6.47 18.83) = 40.029% kept HA VAL 73 - HN VAL 105 7.80 +/- 2.70 13.408% * 27.6776% (0.99 3.62 2.73) = 22.658% kept HA SER 88 - HN VAL 105 6.17 +/- 2.34 17.267% * 19.9548% (0.80 3.22 7.81) = 21.038% kept HA VAL 73 - HN VAL 94 5.47 +/- 3.07 24.498% * 9.1379% (0.19 6.22 21.98) = 13.668% kept HA ASN 89 - HN VAL 94 7.39 +/- 1.75 11.335% * 3.4723% (0.15 3.07 14.26) = 2.403% kept HA SER 88 - HN VAL 94 10.05 +/- 2.64 4.128% * 0.6079% (0.15 0.51 0.12) = 0.153% kept HA ASN 57 - HN VAL 105 17.86 +/- 5.57 2.721% * 0.1462% (0.95 0.02 0.02) = 0.024% HA LYS+ 60 - HN VAL 105 18.24 +/- 3.98 0.597% * 0.1341% (0.87 0.02 0.02) = 0.005% HA TRP 51 - HN VAL 105 18.84 +/- 3.85 0.327% * 0.1542% (1.00 0.02 0.02) = 0.003% HA LYS+ 117 - HN VAL 105 13.84 +/- 2.87 0.925% * 0.0527% (0.34 0.02 0.02) = 0.003% HA2 GLY 26 - HN VAL 105 16.02 +/- 4.00 0.666% * 0.0693% (0.45 0.02 0.02) = 0.003% HA THR 38 - HN VAL 105 18.32 +/- 3.12 0.341% * 0.1181% (0.76 0.02 0.02) = 0.002% HA ALA 37 - HN VAL 105 20.08 +/- 3.33 0.232% * 0.1427% (0.92 0.02 0.02) = 0.002% HA THR 38 - HN VAL 94 16.96 +/- 3.94 1.034% * 0.0227% (0.15 0.02 0.02) = 0.001% HB3 HIS+ 4 - HN VAL 105 21.71 +/- 5.80 0.238% * 0.0875% (0.57 0.02 0.02) = 0.001% HA MET 1 - HN VAL 105 23.68 +/- 6.64 0.458% * 0.0385% (0.25 0.02 0.02) = 0.001% HA1 GLY 26 - HN VAL 105 16.24 +/- 4.25 0.630% * 0.0271% (0.18 0.02 0.02) = 0.001% HA ALA 37 - HN VAL 94 18.08 +/- 3.73 0.567% * 0.0274% (0.18 0.02 0.02) = 0.001% HA LYS+ 117 - HN VAL 94 15.60 +/- 3.26 1.030% * 0.0101% (0.07 0.02 0.02) = 0.001% HA ASN 57 - HN VAL 94 19.51 +/- 4.07 0.309% * 0.0281% (0.18 0.02 0.02) = 0.001% HA LYS+ 60 - HN VAL 94 19.07 +/- 3.45 0.309% * 0.0258% (0.17 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN VAL 94 21.18 +/- 6.63 0.462% * 0.0168% (0.11 0.02 0.02) = 0.000% HA TRP 51 - HN VAL 94 20.50 +/- 2.79 0.208% * 0.0297% (0.19 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 18.25 +/- 3.76 0.354% * 0.0133% (0.09 0.02 0.02) = 0.000% HA MET 1 - HN VAL 94 23.35 +/- 7.23 0.321% * 0.0074% (0.05 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 94 18.57 +/- 3.90 0.384% * 0.0052% (0.03 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.15 A, kept. Peak 556 (0.89, 8.22, 121.12 ppm): 30 chemical-shift based assignments, quality = 0.897, support = 2.97, residual support = 20.1: * QG2 VAL 105 - HN VAL 105 1.92 +/- 0.37 49.365% * 50.2752% (0.92 3.02 20.74) = 95.599% kept HG LEU 74 - HN VAL 105 8.19 +/- 2.34 1.443% * 29.1454% (0.54 2.98 2.48) = 1.620% kept QG2 VAL 73 - HN VAL 94 5.19 +/- 3.11 18.202% * 1.6132% (0.04 2.09 21.98) = 1.131% kept QG2 VAL 73 - HN VAL 105 7.09 +/- 2.38 5.912% * 3.7300% (0.22 0.93 2.73) = 0.849% kept HG LEU 74 - HN VAL 94 8.27 +/- 2.43 3.397% * 3.0763% (0.10 1.63 2.48) = 0.402% kept QG2 VAL 87 - HN VAL 105 8.13 +/- 1.18 0.890% * 8.9761% (0.80 0.62 0.02) = 0.308% kept QG1 VAL 80 - HN VAL 105 10.53 +/- 3.74 2.472% * 0.3485% (0.97 0.02 0.02) = 0.033% QG2 VAL 105 - HN VAL 94 7.47 +/- 2.59 5.585% * 0.0641% (0.18 0.02 0.84) = 0.014% QG2 VAL 87 - HN VAL 94 10.95 +/- 2.94 2.239% * 0.0556% (0.15 0.02 0.02) = 0.005% QG1 VAL 80 - HN VAL 94 10.52 +/- 3.14 1.737% * 0.0670% (0.19 0.02 0.02) = 0.004% QD1 LEU 67 - HN VAL 105 12.82 +/- 2.82 0.363% * 0.3016% (0.84 0.02 0.02) = 0.004% HG13 ILE 68 - HN VAL 105 11.15 +/- 2.09 0.383% * 0.2760% (0.76 0.02 0.02) = 0.004% QG1 VAL 47 - HN VAL 105 13.33 +/- 2.68 0.267% * 0.3238% (0.90 0.02 0.02) = 0.003% QG1 VAL 40 - HN VAL 105 14.81 +/- 2.95 0.365% * 0.2336% (0.65 0.02 0.02) = 0.003% QG1 VAL 122 - HN VAL 105 14.25 +/- 3.73 0.234% * 0.3132% (0.87 0.02 0.02) = 0.003% QG2 VAL 47 - HN VAL 105 13.59 +/- 2.54 0.238% * 0.2622% (0.73 0.02 0.02) = 0.002% QD1 LEU 67 - HN VAL 94 12.11 +/- 3.13 0.920% * 0.0580% (0.16 0.02 0.02) = 0.002% HG13 ILE 68 - HN VAL 94 10.42 +/- 2.50 0.845% * 0.0531% (0.15 0.02 0.02) = 0.002% QG2 ILE 100 - HN VAL 105 10.28 +/- 1.78 0.644% * 0.0557% (0.15 0.02 0.02) = 0.001% QG2 VAL 125 - HN VAL 105 17.37 +/- 4.25 0.127% * 0.2480% (0.69 0.02 0.02) = 0.001% QG2 VAL 122 - HN VAL 105 14.40 +/- 3.33 0.226% * 0.1355% (0.38 0.02 0.02) = 0.001% QG1 VAL 122 - HN VAL 94 12.99 +/- 5.24 0.499% * 0.0603% (0.17 0.02 0.02) = 0.001% QG2 VAL 99 - HN VAL 105 12.01 +/- 2.05 0.373% * 0.0715% (0.20 0.02 0.02) = 0.001% QG2 VAL 125 - HN VAL 94 15.28 +/- 6.38 0.558% * 0.0477% (0.13 0.02 0.02) = 0.001% QG1 VAL 47 - HN VAL 94 14.22 +/- 2.78 0.352% * 0.0623% (0.17 0.02 0.02) = 0.001% QG1 VAL 40 - HN VAL 94 13.28 +/- 3.44 0.448% * 0.0449% (0.12 0.02 0.02) = 0.001% QG2 VAL 47 - HN VAL 94 14.37 +/- 2.43 0.367% * 0.0504% (0.14 0.02 0.02) = 0.001% QG2 VAL 122 - HN VAL 94 13.44 +/- 4.94 0.426% * 0.0261% (0.07 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 94 11.04 +/- 2.31 0.566% * 0.0137% (0.04 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 94 10.44 +/- 2.00 0.555% * 0.0107% (0.03 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 557 (8.21, 8.22, 121.12 ppm): 2 diagonal assignments: HN VAL 105 - HN VAL 105 (0.92) kept HN VAL 94 - HN VAL 94 (0.17) kept Reference assignment not found: HN THR 106 - HN VAL 105 Peak 558 (2.16, 8.22, 121.12 ppm): 24 chemical-shift based assignments, quality = 0.571, support = 3.0, residual support = 7.88: O HB3 PRO 104 - HN VAL 105 3.94 +/- 0.71 20.252% * 74.8174% (0.49 10.0 2.98 7.90) = 83.168% kept * HG2 PRO 104 - HN VAL 105 4.84 +/- 0.93 12.588% * 24.0657% (1.00 1.0 3.13 7.90) = 16.628% kept HB3 LYS+ 78 - HN VAL 94 13.46 +/- 4.63 6.139% * 0.2017% (0.11 1.0 0.24 0.02) = 0.068% HG3 GLN 16 - HN VAL 105 12.61 +/- 3.57 3.510% * 0.1419% (0.92 1.0 0.02 0.02) = 0.027% HG2 GLN 16 - HN VAL 105 12.39 +/- 3.55 4.286% * 0.0809% (0.53 1.0 0.02 0.02) = 0.019% HG2 GLN 102 - HN VAL 105 8.45 +/- 1.54 2.848% * 0.1116% (0.73 1.0 0.02 0.02) = 0.017% HG2 PRO 104 - HN VAL 94 6.96 +/- 2.33 6.738% * 0.0296% (0.19 1.0 0.02 2.08) = 0.011% HG3 GLN 102 - HN VAL 105 8.22 +/- 1.64 3.517% * 0.0474% (0.31 1.0 0.02 0.02) = 0.009% HB3 GLU- 75 - HN VAL 105 10.60 +/- 2.40 2.068% * 0.0748% (0.49 1.0 0.02 0.02) = 0.008% HB2 ASP- 82 - HN VAL 105 12.27 +/- 3.92 1.321% * 0.1056% (0.69 1.0 0.02 0.02) = 0.008% HB3 PRO 104 - HN VAL 94 7.53 +/- 2.06 6.588% * 0.0144% (0.09 1.0 0.02 2.08) = 0.005% HB3 GLU- 75 - HN VAL 94 9.56 +/- 3.35 5.695% * 0.0144% (0.09 1.0 0.02 0.02) = 0.004% HG2 GLN 16 - HN VAL 94 12.01 +/- 3.11 5.258% * 0.0156% (0.10 1.0 0.02 0.02) = 0.004% HG2 GLN 102 - HN VAL 94 10.08 +/- 3.27 3.584% * 0.0215% (0.14 1.0 0.02 0.02) = 0.004% HG3 GLN 16 - HN VAL 94 12.36 +/- 2.94 2.307% * 0.0273% (0.18 1.0 0.02 0.02) = 0.003% HG3 GLN 102 - HN VAL 94 10.15 +/- 3.62 6.784% * 0.0091% (0.06 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HN VAL 105 16.04 +/- 4.52 1.380% * 0.0416% (0.27 1.0 0.02 0.02) = 0.003% HB3 LYS+ 78 - HN VAL 105 14.82 +/- 4.25 0.642% * 0.0870% (0.57 1.0 0.02 0.02) = 0.003% HB2 ASP- 28 - HN VAL 105 12.55 +/- 3.06 1.490% * 0.0269% (0.18 1.0 0.02 0.02) = 0.002% HB2 ASP- 82 - HN VAL 94 12.69 +/- 3.53 1.011% * 0.0203% (0.13 1.0 0.02 0.02) = 0.001% HB VAL 47 - HN VAL 105 16.30 +/- 3.19 0.407% * 0.0269% (0.18 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HN VAL 94 14.14 +/- 2.49 0.740% * 0.0052% (0.03 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 94 17.20 +/- 3.61 0.406% * 0.0080% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 94 17.10 +/- 3.03 0.440% * 0.0052% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.80 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 = 0.364, support = 2.26, residual support = 2.31: HG LEU 74 - HN VAL 105 8.19 +/- 2.34 6.087% * 51.7109% (0.51 2.98 2.48) = 57.260% kept QB ALA 91 - HN VAL 94 5.54 +/- 0.84 10.601% * 5.3430% (0.16 0.98 0.63) = 10.304% kept HG LEU 74 - HN VAL 94 8.27 +/- 2.43 7.683% * 5.4580% (0.10 1.63 2.48) = 7.628% kept HB3 LYS+ 20 - HN VAL 94 10.60 +/- 2.92 2.596% * 12.2813% (0.19 1.90 3.84) = 5.800% kept HG13 ILE 19 - HN VAL 94 9.29 +/- 2.62 6.530% * 4.2956% (0.12 1.08 0.55) = 5.103% kept HB2 LYS+ 20 - HN VAL 94 10.25 +/- 2.76 2.371% * 9.4210% (0.15 1.80 3.84) = 4.063% kept HG3 LYS+ 20 - HN VAL 94 10.52 +/- 3.27 4.462% * 3.8792% (0.07 1.74 3.84) = 3.148% kept HD3 LYS+ 20 - HN VAL 94 10.97 +/- 3.36 6.788% * 2.1976% (0.05 1.21 3.84) = 2.713% kept QB ALA 91 - HN VAL 105 6.02 +/- 1.77 10.184% * 0.5678% (0.84 0.02 0.02) = 1.052% kept HB2 LEU 17 - HN VAL 94 10.73 +/- 4.59 8.451% * 0.6677% (0.03 0.66 0.02) = 1.027% kept HB3 LYS+ 20 - HN VAL 105 10.11 +/- 2.82 4.196% * 0.6737% (0.99 0.02 0.02) = 0.514% kept HB2 LYS+ 20 - HN VAL 105 9.88 +/- 2.51 3.620% * 0.5443% (0.80 0.02 0.02) = 0.358% kept HG13 ILE 19 - HN VAL 105 9.99 +/- 2.78 2.915% * 0.4123% (0.61 0.02 0.02) = 0.219% kept HG3 LYS+ 20 - HN VAL 105 10.06 +/- 3.15 4.232% * 0.2319% (0.34 0.02 0.02) = 0.179% kept HD3 LYS+ 20 - HN VAL 105 10.27 +/- 2.78 3.746% * 0.1890% (0.28 0.02 0.02) = 0.129% kept HB2 LEU 17 - HN VAL 105 11.51 +/- 5.29 6.361% * 0.1049% (0.15 0.02 0.02) = 0.121% kept HG2 LYS+ 78 - HN VAL 94 14.34 +/- 4.86 4.967% * 0.1282% (0.19 0.02 0.02) = 0.116% kept HG2 LYS+ 78 - HN VAL 105 15.56 +/- 4.51 0.859% * 0.6663% (0.98 0.02 0.02) = 0.104% kept QG2 THR 39 - HN VAL 105 14.96 +/- 2.93 0.630% * 0.5896% (0.87 0.02 0.02) = 0.068% HG3 ARG+ 22 - HN VAL 105 15.09 +/- 3.22 0.755% * 0.4397% (0.65 0.02 0.02) = 0.060% QG2 THR 39 - HN VAL 94 14.03 +/- 3.52 1.067% * 0.1134% (0.17 0.02 0.02) = 0.022% HG3 ARG+ 22 - HN VAL 94 16.18 +/- 2.93 0.900% * 0.0846% (0.12 0.02 0.02) = 0.014% Distance limit 4.95 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 = 0.995, support = 3.43, residual support = 20.6: * O HA VAL 105 - HN VAL 105 2.87 +/- 0.08 52.428% * 71.0979% (1.00 10.0 3.18 20.74) = 91.092% kept HA ASN 89 - HN VAL 105 4.87 +/- 0.93 14.266% * 22.8605% (0.99 1.0 6.47 18.83) = 7.970% kept HB THR 106 - HN VAL 105 6.19 +/- 0.56 6.097% * 3.6513% (0.69 1.0 1.50 19.95) = 0.544% kept HA ASN 89 - HN VAL 94 7.39 +/- 1.75 7.548% * 2.0893% (0.19 1.0 3.07 14.26) = 0.385% kept HA VAL 105 - HN VAL 94 8.72 +/- 2.40 6.316% * 0.0137% (0.19 1.0 0.02 0.84) = 0.002% HA ALA 70 - HN VAL 105 11.86 +/- 3.19 1.217% * 0.0594% (0.84 1.0 0.02 0.02) = 0.002% HA ALA 70 - HN VAL 94 9.43 +/- 3.64 5.731% * 0.0114% (0.16 1.0 0.02 0.02) = 0.002% HA THR 46 - HN VAL 105 18.10 +/- 4.34 0.582% * 0.0638% (0.90 1.0 0.02 0.02) = 0.001% HB THR 106 - HN VAL 94 10.33 +/- 2.49 2.362% * 0.0094% (0.13 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN VAL 105 16.66 +/- 3.22 0.390% * 0.0463% (0.65 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 105 20.89 +/- 5.41 0.307% * 0.0403% (0.57 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 105 17.64 +/- 4.04 0.721% * 0.0125% (0.18 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 94 15.81 +/- 3.53 0.807% * 0.0089% (0.13 1.0 0.02 0.02) = 0.000% HA THR 46 - HN VAL 94 19.24 +/- 3.73 0.279% * 0.0123% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN VAL 105 20.47 +/- 3.76 0.272% * 0.0110% (0.15 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 94 22.65 +/- 4.11 0.185% * 0.0077% (0.11 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 94 18.73 +/- 3.84 0.301% * 0.0024% (0.03 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN VAL 94 20.60 +/- 3.51 0.192% * 0.0021% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 561 (4.20, 8.06, 121.15 ppm): 32 chemical-shift based assignments, quality = 0.445, support = 2.93, residual support = 14.2: * O HA GLU- 109 - HN LYS+ 110 2.69 +/- 0.41 43.751% * 62.1549% (0.52 10.0 3.31 13.18) = 64.288% kept O HA LYS+ 110 - HN LYS+ 110 2.71 +/- 0.25 41.412% * 36.4629% (0.31 10.0 2.23 15.92) = 35.698% kept HB3 SER 49 - HN HIS+ 5 19.71 +/- 8.46 1.952% * 0.0565% (0.47 1.0 0.02 0.02) = 0.003% HB3 HIS+ 14 - HN HIS+ 5 16.85 +/- 6.00 0.869% * 0.0860% (0.72 1.0 0.02 0.02) = 0.002% HA ASP- 82 - HN LYS+ 110 15.83 +/- 3.91 0.806% * 0.0631% (0.53 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN LYS+ 110 22.85 +/- 5.82 1.139% * 0.0391% (0.33 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 110 11.71 +/- 2.28 0.681% * 0.0609% (0.51 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN HIS+ 5 13.37 +/- 3.08 0.526% * 0.0778% (0.65 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN HIS+ 5 14.86 +/- 3.42 0.390% * 0.0603% (0.51 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 110 13.91 +/- 3.94 1.352% * 0.0173% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN LYS+ 110 14.51 +/- 5.56 1.387% * 0.0143% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN HIS+ 5 22.88 +/- 7.37 0.211% * 0.0746% (0.63 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN HIS+ 5 25.23 +/- 7.62 0.173% * 0.0899% (0.76 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 5 19.88 +/- 5.90 0.267% * 0.0490% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN HIS+ 5 26.05 +/- 7.66 0.240% * 0.0527% (0.44 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 5 21.18 +/- 5.13 0.137% * 0.0880% (0.74 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN HIS+ 5 17.75 +/- 5.44 0.545% * 0.0207% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 110 24.31 +/- 9.09 1.098% * 0.0099% (0.08 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN HIS+ 5 26.78 +/- 7.79 0.109% * 0.0913% (0.77 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN LYS+ 110 20.40 +/- 4.69 0.166% * 0.0595% (0.50 1.0 0.02 0.02) = 0.000% HA SER 49 - HN HIS+ 5 19.64 +/- 7.94 0.532% * 0.0184% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN HIS+ 5 20.58 +/- 9.76 0.670% * 0.0144% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 110 22.02 +/- 6.92 0.219% * 0.0417% (0.35 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 110 23.73 +/- 6.19 0.110% * 0.0538% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 110 24.34 +/- 4.50 0.103% * 0.0516% (0.43 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 22.73 +/- 5.09 0.144% * 0.0339% (0.28 1.0 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 110 22.85 +/- 6.01 0.138% * 0.0339% (0.28 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 22.39 +/- 5.23 0.359% * 0.0127% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 5 19.97 +/- 5.39 0.191% * 0.0218% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 5 21.41 +/- 4.96 0.138% * 0.0250% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 21.36 +/- 4.27 0.147% * 0.0151% (0.13 1.0 0.02 0.02) = 0.000% HA MET 126 - HN HIS+ 5 30.89 +/- 6.65 0.038% * 0.0490% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 562 (1.95, 8.06, 121.15 ppm): 28 chemical-shift based assignments, quality = 0.372, support = 3.21, residual support = 13.1: HB3 GLU- 109 - HN LYS+ 110 2.62 +/- 0.56 64.783% * 75.9648% (0.37 3.23 13.18) = 99.332% kept HB VAL 13 - HN HIS+ 5 15.34 +/- 4.63 1.527% * 10.6937% (0.63 0.27 0.02) = 0.330% kept HG2 PRO 112 - HN LYS+ 110 6.48 +/- 1.61 10.892% * 0.5226% (0.41 0.02 0.02) = 0.115% kept HG2 PRO 112 - HN HIS+ 5 25.68 +/- 8.69 4.485% * 0.7559% (0.60 0.02 0.02) = 0.068% HB3 LYS+ 55 - HN HIS+ 5 20.36 +/- 9.63 1.044% * 0.9892% (0.78 0.02 0.02) = 0.021% HG3 PRO 116 - HN LYS+ 110 11.60 +/- 2.77 1.493% * 0.5712% (0.45 0.02 0.02) = 0.017% HB3 LYS+ 55 - HN LYS+ 110 23.11 +/- 7.93 0.909% * 0.6839% (0.54 0.02 0.02) = 0.013% HB2 PRO 116 - HN LYS+ 110 12.68 +/- 2.84 1.024% * 0.4697% (0.37 0.02 0.02) = 0.010% HB ILE 29 - HN HIS+ 5 16.54 +/- 6.75 1.155% * 0.4067% (0.32 0.02 0.02) = 0.009% HB2 GLU- 75 - HN LYS+ 110 16.14 +/- 3.99 0.691% * 0.6469% (0.51 0.02 0.02) = 0.009% HG3 PRO 31 - HN LYS+ 110 16.09 +/- 3.17 0.631% * 0.6823% (0.54 0.02 0.02) = 0.009% HB3 GLU- 56 - HN HIS+ 5 20.39 +/-10.39 2.420% * 0.1732% (0.14 0.02 0.02) = 0.008% HB VAL 13 - HN LYS+ 110 20.06 +/- 5.81 0.565% * 0.5476% (0.43 0.02 0.02) = 0.006% HG3 PRO 31 - HN HIS+ 5 18.69 +/- 4.10 0.289% * 0.9870% (0.78 0.02 0.02) = 0.006% HB VAL 122 - HN LYS+ 110 18.73 +/- 4.82 0.563% * 0.4966% (0.39 0.02 0.02) = 0.006% HB3 GLU- 109 - HN HIS+ 5 25.26 +/- 7.96 0.409% * 0.6795% (0.54 0.02 0.02) = 0.006% HG3 PRO 104 - HN LYS+ 110 11.69 +/- 1.86 1.787% * 0.1522% (0.12 0.02 0.02) = 0.005% HB2 GLU- 75 - HN HIS+ 5 22.53 +/- 5.36 0.272% * 0.9357% (0.74 0.02 0.02) = 0.005% HB3 PRO 35 - HN LYS+ 110 22.43 +/- 6.96 1.113% * 0.1901% (0.15 0.02 0.02) = 0.004% HB VAL 122 - HN HIS+ 5 27.80 +/- 6.18 0.240% * 0.7183% (0.57 0.02 0.02) = 0.003% HB2 LEU 23 - HN HIS+ 5 17.48 +/- 7.88 0.879% * 0.1958% (0.15 0.02 0.02) = 0.003% HB ILE 29 - HN LYS+ 110 18.94 +/- 4.65 0.549% * 0.2811% (0.22 0.02 0.02) = 0.003% HG3 PRO 116 - HN HIS+ 5 23.18 +/- 5.31 0.147% * 0.8262% (0.65 0.02 0.02) = 0.002% HB2 PRO 116 - HN HIS+ 5 23.08 +/- 5.18 0.159% * 0.6795% (0.54 0.02 0.02) = 0.002% HB3 GLU- 56 - HN LYS+ 110 23.50 +/- 7.77 0.875% * 0.1198% (0.09 0.02 0.02) = 0.002% HB3 PRO 35 - HN HIS+ 5 22.59 +/- 7.07 0.362% * 0.2750% (0.22 0.02 0.02) = 0.002% HB2 LEU 23 - HN LYS+ 110 18.25 +/- 4.61 0.530% * 0.1353% (0.11 0.02 0.02) = 0.001% HG3 PRO 104 - HN HIS+ 5 21.35 +/- 4.64 0.206% * 0.2202% (0.17 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.06, 8.06, 121.15 ppm): 2 diagonal assignments: HN HIS+ 5 - HN HIS+ 5 (0.41) kept HN LYS+ 110 - HN LYS+ 110 (0.13) kept Peak 564 (0.82, 8.06, 121.15 ppm): 28 chemical-shift based assignments, quality = 0.461, support = 0.0948, residual support = 0.02: QG2 VAL 13 - HN HIS+ 5 13.03 +/- 3.92 5.222% * 24.0681% (0.27 0.27 0.02) = 29.909% kept QD2 LEU 17 - HN HIS+ 5 14.13 +/- 5.56 7.718% * 5.0436% (0.76 0.02 0.02) = 9.263% kept QD1 ILE 29 - HN HIS+ 5 14.11 +/- 6.65 8.184% * 3.7950% (0.57 0.02 0.02) = 7.391% kept QD2 LEU 90 - HN LYS+ 110 11.00 +/- 3.80 8.820% * 3.2403% (0.49 0.02 0.02) = 6.801% kept QG1 VAL 94 - HN LYS+ 110 10.83 +/- 3.11 7.176% * 3.5811% (0.54 0.02 0.02) = 6.115% kept HG3 LYS+ 113 - HN LYS+ 110 10.52 +/- 2.43 7.043% * 3.6051% (0.54 0.02 0.02) = 6.042% kept HG2 LYS+ 113 - HN LYS+ 110 10.89 +/- 2.23 6.006% * 3.4869% (0.52 0.02 0.02) = 4.983% kept QG1 VAL 13 - HN HIS+ 5 12.48 +/- 3.39 4.424% * 4.3652% (0.65 0.02 0.02) = 4.595% kept QD2 LEU 17 - HN LYS+ 110 13.33 +/- 4.21 5.026% * 3.4869% (0.52 0.02 0.02) = 4.170% kept QB ALA 93 - HN LYS+ 110 11.07 +/- 3.96 10.111% * 1.6199% (0.24 0.02 0.02) = 3.897% kept QG1 VAL 13 - HN LYS+ 110 16.67 +/- 4.73 4.376% * 3.0179% (0.45 0.02 0.02) = 3.142% kept QD2 LEU 90 - HN HIS+ 5 18.69 +/- 6.01 2.238% * 4.6870% (0.70 0.02 0.02) = 2.496% kept HG3 LYS+ 113 - HN HIS+ 5 25.89 +/- 7.63 1.161% * 5.2145% (0.78 0.02 0.02) = 1.441% kept QD2 LEU 67 - HN HIS+ 5 17.16 +/- 4.19 1.691% * 3.3808% (0.51 0.02 0.02) = 1.360% kept HG2 LYS+ 113 - HN HIS+ 5 26.19 +/- 7.63 1.009% * 5.0436% (0.76 0.02 0.02) = 1.211% kept QD1 ILE 29 - HN LYS+ 110 16.32 +/- 3.87 1.894% * 2.6236% (0.39 0.02 0.02) = 1.182% kept QG1 VAL 94 - HN HIS+ 5 17.73 +/- 4.50 0.920% * 5.1799% (0.78 0.02 0.02) = 1.134% kept QG2 VAL 13 - HN LYS+ 110 16.46 +/- 4.52 2.808% * 1.2325% (0.18 0.02 0.02) = 0.823% kept QD2 LEU 67 - HN LYS+ 110 15.89 +/- 3.24 1.262% * 2.3373% (0.35 0.02 0.02) = 0.702% kept QB ALA 93 - HN HIS+ 5 19.33 +/- 6.07 1.186% * 2.3430% (0.35 0.02 0.02) = 0.661% kept HG LEU 74 - HN LYS+ 110 14.40 +/- 2.45 2.020% * 1.2647% (0.19 0.02 0.02) = 0.608% kept QD1 ILE 100 - HN HIS+ 5 16.56 +/- 4.40 2.274% * 0.9153% (0.14 0.02 0.02) = 0.495% kept QD1 ILE 100 - HN LYS+ 110 14.11 +/- 3.23 2.919% * 0.6328% (0.09 0.02 0.02) = 0.440% kept HG2 LYS+ 117 - HN LYS+ 110 16.73 +/- 3.91 1.457% * 1.0046% (0.15 0.02 0.02) = 0.348% kept HG LEU 74 - HN HIS+ 5 20.65 +/- 4.25 0.632% * 1.8294% (0.27 0.02 0.02) = 0.275% kept HG3 LYS+ 117 - HN LYS+ 110 16.63 +/- 3.97 1.248% * 0.6328% (0.09 0.02 0.02) = 0.188% kept HG2 LYS+ 117 - HN HIS+ 5 26.42 +/- 5.74 0.539% * 1.4531% (0.22 0.02 0.02) = 0.186% kept HG3 LYS+ 117 - HN HIS+ 5 26.28 +/- 5.65 0.636% * 0.9153% (0.14 0.02 0.02) = 0.139% kept Distance limit 3.74 A violated in 10 structures by 1.67 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 565 (4.00, 8.06, 121.15 ppm): 16 chemical-shift based assignments, quality = 0.782, support = 0.999, residual support = 2.52: * O HB3 HIS+ 5 - HN HIS+ 5 2.79 +/- 0.58 63.058% * 97.9550% (0.78 10.0 1.00 2.52) = 99.931% kept HB3 SER 77 - HN LYS+ 110 17.54 +/- 5.68 10.782% * 0.1275% (0.51 1.0 0.02 0.02) = 0.022% HB THR 95 - HN LYS+ 110 14.05 +/- 5.81 11.530% * 0.1035% (0.41 1.0 0.02 0.02) = 0.019% HA1 GLY 92 - HN LYS+ 110 13.69 +/- 4.33 8.800% * 0.1035% (0.41 1.0 0.02 0.02) = 0.015% HA ASN 89 - HN LYS+ 110 11.71 +/- 2.28 1.490% * 0.1342% (0.54 1.0 0.02 0.02) = 0.003% HA LYS+ 44 - HN HIS+ 5 19.97 +/- 5.39 0.464% * 0.1951% (0.78 1.0 0.02 0.02) = 0.001% HB3 HIS+ 5 - HN LYS+ 110 26.19 +/- 8.40 0.619% * 0.1354% (0.54 1.0 0.02 0.02) = 0.001% HB THR 39 - HN HIS+ 5 21.42 +/- 5.80 0.403% * 0.1955% (0.78 1.0 0.02 0.02) = 0.001% HB THR 39 - HN LYS+ 110 22.10 +/- 6.46 0.503% * 0.1351% (0.54 1.0 0.02 0.02) = 0.001% HA1 GLY 92 - HN HIS+ 5 22.56 +/- 7.38 0.405% * 0.1497% (0.60 1.0 0.02 0.02) = 0.001% HB THR 95 - HN HIS+ 5 22.61 +/- 6.48 0.387% * 0.1497% (0.60 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN HIS+ 5 21.18 +/- 5.13 0.235% * 0.1942% (0.78 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN HIS+ 5 24.81 +/- 6.02 0.195% * 0.1844% (0.74 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN LYS+ 110 21.36 +/- 4.27 0.235% * 0.1349% (0.54 1.0 0.02 0.02) = 0.001% HB THR 38 - HN HIS+ 5 21.05 +/- 6.11 0.415% * 0.0605% (0.24 1.0 0.02 0.02) = 0.000% HB THR 38 - HN LYS+ 110 21.08 +/- 5.91 0.481% * 0.0418% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. 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 567 (7.75, 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): 7 chemical-shift based assignments, quality = 0.113, support = 1.19, residual support = 3.79: O HA HIS+ 5 - HN HIS+ 6 3.58 +/- 0.05 66.001% * 95.1939% (0.11 10.0 1.19 3.87) = 98.045% kept HA HIS+ 7 - HN HIS+ 6 4.91 +/- 0.58 28.484% * 4.3842% (0.08 1.0 0.76 0.02) = 1.949% kept HA VAL 40 - HN HIS+ 6 20.83 +/- 5.63 1.133% * 0.1566% (0.11 1.0 0.02 0.02) = 0.003% HA MET 118 - HN HIS+ 6 25.25 +/- 5.94 0.507% * 0.1594% (0.11 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HN HIS+ 6 25.16 +/- 6.64 2.294% * 0.0280% (0.02 1.0 0.02 0.02) = 0.001% HA PRO 31 - HN HIS+ 6 18.15 +/- 5.12 1.071% * 0.0316% (0.02 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN HIS+ 6 21.13 +/- 4.90 0.510% * 0.0462% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 569 (0.90, 8.40, 121.12 ppm): 14 chemical-shift based assignments, quality = 0.0884, support = 0.02, residual support = 0.02: QG1 VAL 47 - HN HIS+ 6 15.57 +/- 5.65 11.437% * 10.2583% (0.11 0.02 0.02) = 16.444% kept QD1 LEU 67 - HN HIS+ 6 17.12 +/- 4.28 8.865% * 9.8123% (0.11 0.02 0.02) = 12.192% kept QG2 VAL 105 - HN HIS+ 6 19.14 +/- 5.10 7.628% * 10.4191% (0.11 0.02 0.02) = 11.140% kept QG2 VAL 47 - HN HIS+ 6 15.68 +/- 5.71 12.133% * 6.4472% (0.07 0.02 0.02) = 10.964% kept QG2 VAL 87 - HN HIS+ 6 19.91 +/- 4.41 7.011% * 9.5329% (0.10 0.02 0.02) = 9.368% kept QG1 VAL 40 - HN HIS+ 6 18.24 +/- 5.38 9.081% * 5.5924% (0.06 0.02 0.02) = 7.118% kept HG13 ILE 68 - HN HIS+ 6 18.63 +/- 3.58 4.897% * 9.2204% (0.10 0.02 0.02) = 6.328% kept QG1 VAL 80 - HN HIS+ 6 21.97 +/- 4.94 4.697% * 9.5329% (0.10 0.02 0.02) = 6.276% kept QG2 VAL 73 - HN HIS+ 6 18.60 +/- 4.97 9.562% * 3.2808% (0.04 0.02 0.02) = 4.397% kept QG1 VAL 122 - HN HIS+ 6 23.50 +/- 5.14 3.843% * 8.1234% (0.09 0.02 0.02) = 4.376% kept QG2 VAL 99 - HN HIS+ 6 16.95 +/- 4.43 10.390% * 2.9554% (0.03 0.02 0.02) = 4.304% kept HG LEU 74 - HN HIS+ 6 20.60 +/- 3.67 4.173% * 5.8516% (0.06 0.02 0.02) = 3.422% kept QG2 VAL 125 - HN HIS+ 6 25.79 +/- 4.04 2.485% * 6.0180% (0.06 0.02 0.02) = 2.096% kept QG2 VAL 122 - HN HIS+ 6 23.60 +/- 5.15 3.799% * 2.9554% (0.03 0.02 0.02) = 1.574% kept Distance limit 5.50 A violated in 15 structures by 3.98 A, eliminated. 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 = 15.4: * T HN TYR 83 - HN ARG+ 84 3.03 +/- 0.44 100.000% *100.0000% (0.94 10.00 3.94 15.38) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.77, 7.32, 121.07 ppm): 12 chemical-shift based assignments, quality = 0.896, support = 4.38, residual support = 35.7: * O HB2 ARG+ 84 - HN ARG+ 84 2.95 +/- 0.41 84.665% * 99.4041% (0.90 10.0 4.38 35.67) = 99.991% kept HB3 PRO 116 - HN ARG+ 84 11.96 +/- 4.22 3.530% * 0.0540% (0.49 1.0 0.02 0.02) = 0.002% HB VAL 94 - HN ARG+ 84 11.85 +/- 2.10 1.885% * 0.0888% (0.80 1.0 0.02 0.02) = 0.002% HB3 GLU- 18 - HN ARG+ 84 15.42 +/- 4.36 1.007% * 0.0994% (0.90 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN ARG+ 84 16.40 +/- 3.12 1.219% * 0.0497% (0.45 1.0 0.02 0.02) = 0.001% HB2 HIS+ 7 - HN ARG+ 84 24.65 +/- 5.64 0.589% * 0.0926% (0.83 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN ARG+ 84 21.83 +/- 5.53 0.420% * 0.0994% (0.90 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN ARG+ 84 15.01 +/- 4.03 1.946% * 0.0194% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 84 14.77 +/- 4.61 2.180% * 0.0171% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 84 14.08 +/- 4.45 1.798% * 0.0194% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 24.10 +/- 4.77 0.361% * 0.0342% (0.31 1.0 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN ARG+ 84 24.82 +/- 5.51 0.400% * 0.0219% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.27, 7.32, 121.07 ppm): 16 chemical-shift based assignments, quality = 0.996, support = 3.89, residual support = 35.1: * O HA ARG+ 84 - HN ARG+ 84 2.76 +/- 0.11 57.548% * 83.7458% (1.00 10.0 3.93 35.67) = 97.900% kept HA SER 85 - HN ARG+ 84 5.32 +/- 0.38 8.684% * 8.2540% (0.98 1.0 2.01 12.00) = 1.456% kept HA THR 106 - HN ARG+ 84 10.09 +/- 4.73 7.612% * 3.1225% (0.57 1.0 1.32 1.44) = 0.483% kept HA ASN 89 - HN ARG+ 84 9.98 +/- 1.58 1.508% * 4.2127% (0.89 1.0 1.13 0.57) = 0.129% kept HA GLU- 75 - HN ARG+ 84 9.13 +/- 2.91 12.186% * 0.0726% (0.87 1.0 0.02 0.02) = 0.018% HA ALA 91 - HN ARG+ 84 12.05 +/- 3.47 3.470% * 0.0808% (0.96 1.0 0.02 0.02) = 0.006% HA VAL 73 - HN ARG+ 84 9.98 +/- 2.40 3.421% * 0.0526% (0.63 1.0 0.02 0.13) = 0.004% HA LEU 90 - HN ARG+ 84 11.50 +/- 2.88 1.797% * 0.0344% (0.41 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN ARG+ 84 21.08 +/- 5.93 0.527% * 0.0836% (1.00 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN ARG+ 84 14.20 +/- 3.12 0.931% * 0.0441% (0.53 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN ARG+ 84 14.28 +/- 4.71 1.140% * 0.0233% (0.28 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN ARG+ 84 21.17 +/- 4.51 0.215% * 0.0821% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ARG+ 84 21.45 +/- 6.37 0.301% * 0.0542% (0.65 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ARG+ 84 22.78 +/- 5.23 0.194% * 0.0821% (0.98 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HN ARG+ 84 24.31 +/- 6.53 0.227% * 0.0344% (0.41 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 84 20.84 +/- 4.52 0.240% * 0.0209% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.87, 7.32, 121.07 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 3.6, residual support = 35.7: * O HB3 ARG+ 84 - HN ARG+ 84 3.32 +/- 0.51 67.071% * 99.5100% (0.73 10.0 3.60 35.67) = 99.965% kept HB2 PRO 104 - HN ARG+ 84 9.08 +/- 3.16 12.199% * 0.0887% (0.65 1.0 0.02 0.02) = 0.016% HB3 LYS+ 72 - HN ARG+ 84 12.32 +/- 3.06 7.635% * 0.0831% (0.61 1.0 0.02 0.02) = 0.010% HG3 LYS+ 120 - HN ARG+ 84 13.68 +/- 5.12 2.864% * 0.0941% (0.69 1.0 0.02 0.02) = 0.004% HG3 PRO 112 - HN ARG+ 84 14.90 +/- 3.40 5.121% * 0.0211% (0.15 1.0 0.02 0.02) = 0.002% HB2 GLU- 10 - HN ARG+ 84 23.59 +/- 5.42 1.448% * 0.0667% (0.49 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN ARG+ 84 15.48 +/- 4.17 1.464% * 0.0342% (0.25 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN ARG+ 84 19.70 +/- 5.10 0.996% * 0.0342% (0.25 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HN ARG+ 84 17.95 +/- 3.70 0.678% * 0.0467% (0.34 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN ARG+ 84 21.82 +/- 4.98 0.523% * 0.0211% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.66, 7.32, 121.07 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 4.22, residual support = 35.7: * HG3 ARG+ 84 - HN ARG+ 84 2.19 +/- 0.68 85.516% * 98.0877% (1.00 4.22 35.67) = 99.950% kept HB3 ARG+ 22 - HN ARG+ 84 16.42 +/- 6.55 6.595% * 0.4030% (0.87 0.02 0.02) = 0.032% HB3 MET 97 - HN ARG+ 84 14.87 +/- 4.04 1.441% * 0.4288% (0.92 0.02 0.02) = 0.007% HB3 MET 126 - HN ARG+ 84 18.79 +/- 5.91 0.831% * 0.3373% (0.73 0.02 0.02) = 0.003% HG LEU 23 - HN ARG+ 84 17.33 +/- 4.21 3.374% * 0.0717% (0.15 0.02 0.02) = 0.003% HB2 HIS+ 8 - HN ARG+ 84 24.48 +/- 6.57 0.481% * 0.4646% (1.00 0.02 0.02) = 0.003% HB VAL 99 - HN ARG+ 84 15.27 +/- 3.87 0.947% * 0.1034% (0.22 0.02 0.02) = 0.001% HD3 LYS+ 55 - HN ARG+ 84 21.65 +/- 6.33 0.816% * 0.1034% (0.22 0.02 0.02) = 0.001% Distance limit 4.31 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 = 4.06, residual support = 15.3: O HA TYR 83 - HN ARG+ 84 2.95 +/- 0.36 91.180% * 93.0539% (0.34 10.0 4.07 15.38) = 99.760% kept HA ASN 89 - HN ARG+ 84 9.98 +/- 1.58 3.059% * 6.2094% (0.40 1.0 1.13 0.57) = 0.223% kept HA LYS+ 120 - HN ARG+ 84 12.75 +/- 4.74 3.904% * 0.2366% (0.87 1.0 0.02 0.02) = 0.011% HA LYS+ 20 - HN ARG+ 84 14.83 +/- 3.38 1.581% * 0.2722% (1.00 1.0 0.02 0.02) = 0.005% HA ASP- 36 - HN ARG+ 84 24.88 +/- 4.65 0.276% * 0.2279% (0.83 1.0 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 577 (3.68, 7.32, 121.07 ppm): 6 chemical-shift based assignments, quality = 0.951, support = 0.795, residual support = 4.79: HA LYS+ 81 - HN ARG+ 84 4.67 +/- 0.72 75.250% * 46.7367% (0.99 0.75 5.42) = 87.032% kept HA ASN 89 - HN ARG+ 84 9.98 +/- 1.58 10.294% * 49.3210% (0.69 1.13 0.57) = 12.564% kept HA SER 27 - HN ARG+ 84 18.62 +/- 5.33 8.757% * 1.2463% (0.99 0.02 0.02) = 0.270% kept HD2 PRO 52 - HN ARG+ 84 21.92 +/- 5.38 2.309% * 1.1277% (0.90 0.02 0.02) = 0.064% HA ILE 48 - HN ARG+ 84 19.40 +/- 3.75 1.835% * 1.2547% (1.00 0.02 0.02) = 0.057% HB2 HIS+ 4 - HN ARG+ 84 24.30 +/- 7.09 1.555% * 0.3135% (0.25 0.02 0.02) = 0.012% Distance limit 5.17 A violated in 0 structures by 0.12 A, kept. Peak 578 (8.41, 8.42, 120.82 ppm): 1 diagonal assignment: * HN HIS+ 6 - HN HIS+ 6 (0.74) kept Peak 579 (4.75, 8.42, 120.82 ppm): 7 chemical-shift based assignments, quality = 0.91, support = 1.19, residual support = 3.79: * O HA HIS+ 5 - HN HIS+ 6 3.58 +/- 0.05 66.001% * 94.9462% (0.91 10.0 1.19 3.87) = 97.932% kept HA HIS+ 7 - HN HIS+ 6 4.91 +/- 0.58 28.484% * 4.6329% (0.71 1.0 0.76 0.02) = 2.062% kept HA VAL 40 - HN HIS+ 6 20.83 +/- 5.63 1.133% * 0.1548% (0.89 1.0 0.02 0.02) = 0.003% HA MET 118 - HN HIS+ 6 25.25 +/- 5.94 0.507% * 0.1590% (0.91 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HN HIS+ 6 25.16 +/- 6.64 2.294% * 0.0248% (0.14 1.0 0.02 0.02) = 0.001% HA PRO 31 - HN HIS+ 6 18.15 +/- 5.12 1.071% * 0.0357% (0.21 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN HIS+ 6 21.13 +/- 4.90 0.510% * 0.0466% (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 580 (2.75, 8.45, 120.81 ppm): 7 chemical-shift based assignments, quality = 0.23, support = 0.995, residual support = 1.8: O HB3 HIS+ 6 - HN HIS+ 6 3.32 +/- 0.48 47.761% * 62.3418% (0.09 10.0 1.00 0.64) = 63.861% kept * HB2 HIS+ 5 - HN HIS+ 6 3.32 +/- 0.43 47.887% * 35.1406% (0.49 1.0 0.99 3.87) = 36.093% kept HA1 GLY 58 - HN HIS+ 6 19.37 +/- 7.94 1.091% * 0.6690% (0.46 1.0 0.02 0.02) = 0.016% HB3 ASN 15 - HN HIS+ 6 15.90 +/- 5.50 1.598% * 0.3746% (0.26 1.0 0.02 0.02) = 0.013% HB3 PHE 21 - HN HIS+ 6 18.18 +/- 4.97 0.731% * 0.4890% (0.33 1.0 0.02 0.02) = 0.008% HE3 LYS+ 20 - HN HIS+ 6 18.55 +/- 3.98 0.491% * 0.6385% (0.44 1.0 0.02 0.02) = 0.007% HB3 ASP- 115 - HN HIS+ 6 25.00 +/- 7.03 0.440% * 0.3465% (0.24 1.0 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 581 (4.75, 8.45, 120.81 ppm): 7 chemical-shift based assignments, quality = 0.482, support = 1.19, residual support = 3.79: O HA HIS+ 5 - HN HIS+ 6 3.58 +/- 0.05 66.001% * 95.1939% (0.49 10.0 1.19 3.87) = 98.045% kept HA HIS+ 7 - HN HIS+ 6 4.91 +/- 0.58 28.484% * 4.3842% (0.35 1.0 0.76 0.02) = 1.949% kept HA VAL 40 - HN HIS+ 6 20.83 +/- 5.63 1.133% * 0.1566% (0.48 1.0 0.02 0.02) = 0.003% HA MET 118 - HN HIS+ 6 25.25 +/- 5.94 0.507% * 0.1594% (0.49 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HN HIS+ 6 25.16 +/- 6.64 2.294% * 0.0280% (0.09 1.0 0.02 0.02) = 0.001% HA PRO 31 - HN HIS+ 6 18.15 +/- 5.12 1.071% * 0.0316% (0.10 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN HIS+ 6 21.13 +/- 4.90 0.510% * 0.0462% (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 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): 17 chemical-shift based assignments, quality = 0.985, support = 3.51, residual support = 10.7: O HA ARG+ 84 - HN SER 85 2.38 +/- 0.17 43.825% * 46.9398% (0.98 10.0 3.33 12.00) = 61.888% kept * O HA SER 85 - HN SER 85 2.87 +/- 0.06 26.038% * 47.8880% (1.00 10.0 3.85 8.81) = 37.513% kept HA THR 106 - HN SER 85 9.10 +/- 4.25 12.455% * 0.9376% (0.69 1.0 0.57 0.02) = 0.351% kept HA ASN 89 - HN SER 85 7.62 +/- 2.08 2.025% * 3.8659% (0.88 1.0 1.82 5.93) = 0.235% kept HA ALA 91 - HN SER 85 10.05 +/- 2.95 2.794% * 0.0478% (1.00 1.0 0.02 0.02) = 0.004% HA LEU 90 - HN SER 85 8.95 +/- 3.11 3.952% * 0.0252% (0.53 1.0 0.02 0.02) = 0.003% HA VAL 73 - HN SER 85 9.83 +/- 2.37 1.749% * 0.0309% (0.64 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HN SER 85 10.20 +/- 2.45 1.100% * 0.0366% (0.76 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN SER 85 7.98 +/- 3.36 3.717% * 0.0074% (0.15 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN SER 85 12.76 +/- 3.30 0.878% * 0.0197% (0.41 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN SER 85 20.35 +/- 5.56 0.223% * 0.0475% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN SER 85 20.71 +/- 6.92 0.251% * 0.0252% (0.53 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN SER 85 20.34 +/- 4.45 0.108% * 0.0479% (1.00 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 85 13.65 +/- 3.81 0.526% * 0.0095% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN SER 85 22.30 +/- 4.97 0.082% * 0.0479% (1.00 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HN SER 85 23.18 +/- 6.01 0.147% * 0.0148% (0.31 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN SER 85 20.01 +/- 4.59 0.131% * 0.0084% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 584 (3.85, 8.63, 120.72 ppm): 11 chemical-shift based assignments, quality = 0.437, support = 2.77, residual support = 8.01: O HB2 SER 85 - HN SER 85 3.21 +/- 0.52 55.702% * 55.4625% (0.34 10.0 2.80 8.81) = 84.688% kept * HD3 PRO 86 - HN SER 85 4.77 +/- 0.25 18.856% * 23.5073% (1.00 1.0 2.89 3.43) = 12.151% kept HA ASN 89 - HN SER 85 7.62 +/- 2.08 6.084% * 13.2846% (0.90 1.0 1.82 5.93) = 2.216% kept HB3 SER 88 - HN SER 85 9.20 +/- 2.01 4.577% * 7.3037% (0.76 1.0 1.18 0.40) = 0.916% kept HA VAL 87 - HN SER 85 7.10 +/- 0.74 6.154% * 0.1052% (0.65 1.0 0.02 0.21) = 0.018% HA2 GLY 92 - HN SER 85 10.38 +/- 2.82 4.438% * 0.0452% (0.28 1.0 0.02 0.02) = 0.005% HA LYS+ 44 - HN SER 85 19.22 +/- 3.75 0.593% * 0.0936% (0.58 1.0 0.02 0.02) = 0.002% HD3 PRO 116 - HN SER 85 10.96 +/- 3.15 2.014% * 0.0251% (0.15 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN SER 85 18.50 +/- 3.64 0.504% * 0.0808% (0.50 1.0 0.02 0.02) = 0.001% HA VAL 13 - HN SER 85 19.32 +/- 4.75 0.389% * 0.0668% (0.41 1.0 0.02 0.02) = 0.001% HA VAL 125 - HN SER 85 18.68 +/- 5.04 0.690% * 0.0251% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.213, support = 1.79, residual support = 5.83: HA ASN 89 - HN SER 85 7.62 +/- 2.08 58.271% * 95.0259% (0.21 1.82 5.93) = 98.382% kept HA MET 97 - HN SER 85 16.16 +/- 3.33 14.148% * 3.4320% (0.69 0.02 0.02) = 0.863% kept HA GLU- 107 - HN SER 85 12.06 +/- 3.88 27.581% * 1.5421% (0.31 0.02 0.02) = 0.756% kept Distance limit 4.56 A violated in 15 structures by 2.57 A, eliminated. Peak unassigned. Peak 586 (4.04, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 2.88, residual support = 8.77: O HB3 SER 85 - HN SER 85 2.99 +/- 0.51 83.695% * 91.4690% (1.00 10.0 2.90 8.81) = 98.697% kept HA ASN 89 - HN SER 85 7.62 +/- 2.08 12.106% * 8.3359% (1.00 1.0 1.82 5.93) = 1.301% kept HB3 SER 77 - HN SER 85 12.71 +/- 2.26 1.823% * 0.0464% (0.51 1.0 0.02 0.02) = 0.001% HB2 SER 49 - HN SER 85 20.62 +/- 4.87 1.158% * 0.0410% (0.45 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN SER 85 19.22 +/- 3.75 0.499% * 0.0823% (0.90 1.0 0.02 0.02) = 0.001% HB THR 38 - HN SER 85 20.86 +/- 5.03 0.719% * 0.0254% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 8.63, 120.72 ppm): 7 chemical-shift based assignments, quality = 0.866, support = 4.29, residual support = 12.0: * HB2 ARG+ 84 - HN SER 85 3.90 +/- 0.53 81.152% * 98.3246% (0.87 4.29 12.00) = 99.930% kept HB VAL 94 - HN SER 85 10.88 +/- 1.88 6.237% * 0.4994% (0.94 0.02 0.02) = 0.039% HB3 GLU- 18 - HN SER 85 13.69 +/- 5.42 7.704% * 0.1801% (0.34 0.02 0.02) = 0.017% HB2 HIS+ 7 - HN SER 85 23.40 +/- 5.60 1.003% * 0.4874% (0.92 0.02 0.02) = 0.006% HB3 GLU- 50 - HN SER 85 19.52 +/- 4.25 1.150% * 0.2570% (0.49 0.02 0.02) = 0.004% HB3 ARG+ 53 - HN SER 85 21.43 +/- 5.42 1.104% * 0.1801% (0.34 0.02 0.02) = 0.002% HB ILE 48 - HN SER 85 18.70 +/- 3.76 1.651% * 0.0715% (0.14 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.89, 8.63, 120.72 ppm): 10 chemical-shift based assignments, quality = 0.761, support = 3.29, residual support = 12.0: * HB3 ARG+ 84 - HN SER 85 3.51 +/- 0.76 63.212% * 95.1209% (0.76 3.30 12.00) = 99.643% kept HG3 LYS+ 120 - HN SER 85 12.67 +/- 4.86 8.554% * 0.6045% (0.80 0.02 0.02) = 0.086% HB3 GLN 16 - HN SER 85 16.22 +/- 4.54 6.853% * 0.7532% (1.00 0.02 0.02) = 0.086% HB3 MET 118 - HN SER 85 11.40 +/- 4.67 8.526% * 0.4884% (0.65 0.02 0.02) = 0.069% HG2 GLU- 18 - HN SER 85 13.69 +/- 5.46 4.755% * 0.7482% (0.99 0.02 0.02) = 0.059% HB3 GLN 102 - HN SER 85 10.49 +/- 2.12 4.480% * 0.3385% (0.45 0.02 0.02) = 0.025% HB3 CYS 123 - HN SER 85 16.04 +/- 4.84 1.790% * 0.6548% (0.87 0.02 0.02) = 0.019% HB2 GLU- 10 - HN SER 85 22.35 +/- 5.68 0.533% * 0.7141% (0.94 0.02 0.02) = 0.006% HB3 GLU- 54 - HN SER 85 21.91 +/- 5.29 0.948% * 0.3675% (0.49 0.02 0.02) = 0.006% HD3 LYS+ 63 - HN SER 85 24.92 +/- 4.29 0.348% * 0.2099% (0.28 0.02 0.02) = 0.001% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 589 (4.70, 8.63, 120.72 ppm): 7 chemical-shift based assignments, quality = 0.285, support = 1.6, residual support = 4.09: HA ASN 89 - HN SER 85 7.62 +/- 2.08 22.540% * 71.3263% (0.34 1.82 5.93) = 65.932% kept HA TYR 83 - HN SER 85 5.82 +/- 0.67 35.018% * 22.2533% (0.15 1.26 0.57) = 31.958% kept HA ASN 119 - HN SER 85 11.91 +/- 5.15 22.303% * 1.1152% (0.49 0.02 0.02) = 1.020% kept HA GLN 16 - HN SER 85 16.53 +/- 5.08 8.324% * 1.4821% (0.65 0.02 0.02) = 0.506% kept HA2 GLY 30 - HN SER 85 15.82 +/- 4.54 4.921% * 1.5737% (0.69 0.02 0.02) = 0.318% kept HA PRO 31 - HN SER 85 16.33 +/- 4.26 5.778% * 0.8599% (0.37 0.02 0.02) = 0.204% kept HA THR 61 - HN SER 85 20.11 +/- 3.46 1.114% * 1.3896% (0.61 0.02 0.02) = 0.064% Distance limit 5.23 A violated in 0 structures by 0.07 A, kept. Peak 590 (1.58, 7.98, 120.59 ppm): 11 chemical-shift based assignments, quality = 0.65, support = 0.02, residual support = 0.02: HB ILE 19 - HN LEU 43 9.85 +/- 2.01 18.892% * 12.9558% (0.68 0.02 0.02) = 23.670% kept HB3 LYS+ 32 - HN LEU 43 10.94 +/- 2.48 13.116% * 17.8418% (0.94 0.02 0.02) = 22.631% kept HD3 LYS+ 32 - HN LEU 43 11.09 +/- 3.31 15.260% * 9.1807% (0.48 0.02 0.02) = 13.548% kept HG3 LYS+ 60 - HN LEU 43 14.27 +/- 3.13 8.435% * 13.6960% (0.72 0.02 0.02) = 11.172% kept HD3 LYS+ 60 - HN LEU 43 14.31 +/- 2.95 8.255% * 10.6783% (0.56 0.02 0.02) = 8.524% kept HG LEU 17 - HN LEU 43 14.63 +/- 2.97 6.190% * 12.2013% (0.64 0.02 0.02) = 7.303% kept HB3 LEU 9 - HN LEU 43 16.62 +/- 6.23 11.564% * 3.7326% (0.20 0.02 0.02) = 4.174% kept HB3 LEU 17 - HN LEU 43 14.94 +/- 2.67 5.670% * 7.0788% (0.37 0.02 0.02) = 3.881% kept HG3 LYS+ 110 - HN LEU 43 21.46 +/- 4.95 4.246% * 4.7031% (0.25 0.02 0.02) = 1.931% kept HB3 LEU 90 - HN LEU 43 17.47 +/- 4.13 5.215% * 3.7326% (0.20 0.02 0.02) = 1.882% kept HG2 LYS+ 110 - HN LEU 43 21.65 +/- 4.71 3.157% * 4.1991% (0.22 0.02 0.02) = 1.282% kept Distance limit 3.67 A violated in 17 structures by 3.60 A, eliminated. Peak unassigned. Peak 591 (-0.12, 7.98, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.683, support = 4.83, residual support = 53.4: QD1 LEU 43 - HN LEU 43 3.28 +/- 0.63 100.000% *100.0000% (0.68 4.83 53.38) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 592 (2.09, 7.98, 120.59 ppm): 12 chemical-shift based assignments, quality = 0.777, support = 4.96, residual support = 53.4: * O HB2 LEU 43 - HN LEU 43 3.38 +/- 0.26 36.898% * 62.7363% (0.96 10.0 5.01 53.38) = 53.738% kept O HB3 LEU 43 - HN LEU 43 2.91 +/- 0.37 54.134% * 36.8040% (0.56 10.0 4.90 53.38) = 46.252% kept HB VAL 87 - HN LEU 43 17.89 +/- 5.45 1.733% * 0.0627% (0.96 1.0 0.02 0.02) = 0.003% HB VAL 65 - HN LEU 43 11.94 +/- 2.08 1.414% * 0.0615% (0.94 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN LEU 43 16.58 +/- 3.79 1.326% * 0.0650% (0.99 1.0 0.02 0.02) = 0.002% HG3 GLU- 56 - HN LEU 43 16.36 +/- 3.98 1.782% * 0.0342% (0.52 1.0 0.02 0.02) = 0.001% HB3 LYS+ 120 - HN LEU 43 21.11 +/- 6.48 0.920% * 0.0316% (0.48 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN LEU 43 23.84 +/- 7.66 0.287% * 0.0637% (0.98 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LEU 43 21.52 +/- 4.41 0.220% * 0.0600% (0.92 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LEU 43 22.28 +/- 5.12 0.231% * 0.0564% (0.86 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 43 13.93 +/- 1.85 0.580% * 0.0117% (0.18 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LEU 43 17.82 +/- 4.06 0.476% * 0.0129% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.43, 7.98, 120.59 ppm): 10 chemical-shift based assignments, quality = 0.322, support = 2.54, residual support = 9.42: * QB ALA 42 - HN LEU 43 2.64 +/- 0.36 70.519% * 20.6116% (0.25 2.70 10.66) = 69.269% kept QG2 THR 38 - HN LEU 43 4.96 +/- 1.00 18.924% * 18.8394% (0.31 2.00 4.05) = 16.990% kept HD3 LYS+ 44 - HN LEU 43 6.95 +/- 0.95 5.112% * 55.0899% (0.72 2.48 10.05) = 13.421% kept QB ALA 37 - HN LEU 43 9.17 +/- 0.90 2.073% * 2.4332% (0.31 0.26 0.02) = 0.240% kept HB3 LYS+ 60 - HN LEU 43 13.36 +/- 2.20 0.801% * 0.5998% (0.98 0.02 0.02) = 0.023% HG LEU 90 - HN LEU 43 17.97 +/- 4.32 0.732% * 0.5788% (0.94 0.02 0.02) = 0.020% HG3 LYS+ 55 - HN LEU 43 16.56 +/- 3.73 0.481% * 0.5998% (0.98 0.02 0.02) = 0.014% HD3 LYS+ 113 - HN LEU 43 20.39 +/- 5.23 0.349% * 0.5905% (0.96 0.02 0.02) = 0.010% HG LEU 74 - HN LEU 43 13.64 +/- 2.73 0.760% * 0.2127% (0.35 0.02 0.02) = 0.008% HG3 LYS+ 108 - HN LEU 43 22.22 +/- 3.72 0.250% * 0.4443% (0.72 0.02 0.02) = 0.005% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.74, 7.98, 120.59 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 4.09, residual support = 53.2: O HA LEU 43 - HN LEU 43 2.78 +/- 0.09 80.424% * 97.6416% (0.98 10.0 4.09 53.38) = 99.624% kept HA LYS+ 44 - HN LEU 43 5.09 +/- 0.28 13.986% * 2.0871% (0.15 1.0 2.78 10.05) = 0.370% kept HA ILE 48 - HN LEU 43 9.71 +/- 1.81 3.065% * 0.0939% (0.94 1.0 0.02 0.02) = 0.004% HD3 PRO 104 - HN LEU 43 14.11 +/- 2.72 0.956% * 0.0761% (0.76 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LEU 43 14.88 +/- 3.18 0.880% * 0.0763% (0.76 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HN LEU 43 16.25 +/- 2.73 0.689% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 595 (3.43, 7.98, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.891, support = 0.247, residual support = 0.572: HA THR 39 - HN LEU 43 4.81 +/- 0.92 56.543% * 44.0190% (0.86 0.26 0.76) = 71.523% kept HB2 SER 69 - HN LEU 43 8.51 +/- 2.37 20.994% * 44.7689% (0.98 0.23 0.12) = 27.008% kept HA VAL 62 - HN LEU 43 10.05 +/- 1.94 10.760% * 3.5324% (0.89 0.02 0.02) = 1.092% kept HA ILE 48 - HN LEU 43 9.71 +/- 1.81 7.290% * 0.7062% (0.18 0.02 0.02) = 0.148% kept HA ASN 89 - HN LEU 43 14.88 +/- 3.18 2.870% * 1.4502% (0.37 0.02 0.02) = 0.120% kept HB THR 79 - HN LEU 43 23.75 +/- 4.09 0.571% * 3.9039% (0.99 0.02 0.02) = 0.064% HA VAL 80 - HN LEU 43 20.59 +/- 4.13 0.972% * 1.6193% (0.41 0.02 0.02) = 0.045% Distance limit 4.55 A violated in 0 structures by 0.24 A, kept. Peak 596 (0.47, 7.98, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.976, support = 3.99, residual support = 52.7: QD2 LEU 43 - HN LEU 43 2.68 +/- 0.65 69.842% * 89.6066% (1.00 4.10 53.38) = 96.768% kept QG2 ILE 68 - HN LEU 43 4.70 +/- 0.93 24.099% * 8.0943% (0.41 0.90 33.47) = 3.016% kept QD2 LEU 74 - HN LEU 43 11.27 +/- 3.22 6.059% * 2.2991% (0.37 0.28 0.02) = 0.215% kept Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 597 (7.74, 7.98, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.76, support = 3.86, residual support = 10.7: * T HN ALA 42 - HN LEU 43 2.44 +/- 0.22 97.860% * 98.2795% (0.76 10.00 3.86 10.66) = 99.975% kept HN ALA 37 - HN LEU 43 10.31 +/- 1.03 1.485% * 1.5645% (0.60 1.00 0.40 0.02) = 0.024% HN SER 124 - HN LEU 43 22.27 +/- 6.91 0.363% * 0.0728% (0.56 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN LEU 43 23.25 +/- 7.39 0.293% * 0.0832% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 4.06 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 Reference assignment not found: HN ASN 119 - HN MET 118 Peak 601 (4.77, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 602 (8.29, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 607 (7.77, 7.77, 120.25 ppm): 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): 56 chemical-shift based assignments, quality = 0.686, support = 1.59, residual support = 4.16: * O HB3 MET 118 - HN MET 118 3.09 +/- 0.56 22.303% * 53.6382% (0.90 10.0 1.00 1.21) = 62.096% kept O HB3 GLN 16 - HN GLN 16 3.37 +/- 0.41 17.797% * 40.0767% (0.34 10.0 2.60 9.04) = 37.023% kept HB2 GLU- 10 - HN GLU- 12 6.33 +/- 1.13 3.789% * 1.4355% (0.43 1.0 0.55 0.02) = 0.282% kept HG2 GLU- 18 - HN ASN 89 9.19 +/- 6.33 5.471% * 0.8846% (0.20 1.0 0.75 15.73) = 0.251% kept HB3 GLN 102 - HN ASN 89 8.01 +/- 2.30 3.595% * 1.1524% (0.26 1.0 0.75 12.48) = 0.215% kept HB ILE 29 - HN GLN 16 11.45 +/- 5.11 3.077% * 0.2815% (0.15 1.0 0.31 0.10) = 0.045% HB3 GLN 16 - HN MET 118 17.40 +/- 6.47 1.932% * 0.0651% (0.55 1.0 0.02 0.02) = 0.007% HB3 GLN 102 - HN MET 118 13.45 +/- 4.44 1.180% * 0.1015% (0.85 1.0 0.02 0.02) = 0.006% HB2 LEU 23 - HN ASN 89 13.36 +/- 4.51 6.903% * 0.0171% (0.14 1.0 0.02 0.27) = 0.006% HB3 GLN 16 - HN GLU- 12 10.03 +/- 2.29 1.648% * 0.0700% (0.59 1.0 0.02 0.02) = 0.006% HG3 LYS+ 120 - HN MET 118 8.83 +/- 2.38 3.806% * 0.0298% (0.25 1.0 0.02 0.02) = 0.006% HB3 GLU- 56 - HN ASN 89 18.44 +/- 7.37 5.361% * 0.0184% (0.15 1.0 0.02 0.02) = 0.005% HB3 CYS 123 - HN MET 118 14.00 +/- 2.96 0.884% * 0.0990% (0.83 1.0 0.02 0.02) = 0.005% HB3 GLU- 54 - HN MET 118 23.43 +/- 7.27 0.783% * 0.1035% (0.87 1.0 0.02 0.02) = 0.004% HB2 LEU 23 - HN GLN 16 12.28 +/- 5.69 2.016% * 0.0348% (0.29 1.0 0.02 3.41) = 0.004% HB3 ARG+ 84 - HN MET 118 12.41 +/- 5.32 2.573% * 0.0267% (0.22 1.0 0.02 0.02) = 0.004% HB2 LEU 23 - HN MET 118 15.95 +/- 5.77 1.032% * 0.0564% (0.47 1.0 0.02 0.02) = 0.003% HB3 MET 118 - HN GLU- 12 21.93 +/- 7.70 0.431% * 0.1154% (0.97 1.0 0.02 0.02) = 0.003% HB3 MET 118 - HN GLN 16 18.15 +/- 6.29 0.673% * 0.0661% (0.55 1.0 0.02 0.02) = 0.002% HG2 GLU- 18 - HN GLN 16 9.52 +/- 1.07 0.897% * 0.0480% (0.40 1.0 0.02 4.10) = 0.002% HB3 GLN 102 - HN GLN 16 12.81 +/- 3.53 0.658% * 0.0625% (0.52 1.0 0.02 0.02) = 0.002% HB3 MET 118 - HN ASN 89 11.43 +/- 3.05 0.970% * 0.0325% (0.27 1.0 0.02 0.02) = 0.002% HB2 GLU- 10 - HN GLN 16 11.66 +/- 3.43 1.061% * 0.0296% (0.25 1.0 0.02 0.02) = 0.002% HB3 GLU- 54 - HN GLU- 12 20.70 +/- 5.51 0.271% * 0.1114% (0.94 1.0 0.02 0.02) = 0.002% HB3 CYS 123 - HN GLN 16 21.58 +/- 6.23 0.485% * 0.0610% (0.51 1.0 0.02 0.02) = 0.002% HB2 LEU 23 - HN GLU- 12 15.61 +/- 5.08 0.431% * 0.0607% (0.51 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN GLU- 12 18.21 +/- 7.27 0.516% * 0.0475% (0.40 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN GLU- 12 15.13 +/- 3.68 0.290% * 0.0838% (0.70 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN MET 118 16.52 +/- 5.35 0.286% * 0.0779% (0.65 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN MET 118 23.46 +/- 7.28 0.349% * 0.0607% (0.51 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN GLN 16 14.05 +/- 4.29 0.780% * 0.0272% (0.23 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 12 17.74 +/- 4.64 0.180% * 0.1092% (0.92 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HN ASN 89 12.11 +/- 4.43 0.967% * 0.0197% (0.17 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN ASN 89 14.42 +/- 2.99 1.510% * 0.0090% (0.08 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN GLU- 12 20.99 +/- 6.26 0.199% * 0.0653% (0.55 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLN 16 18.60 +/- 4.72 0.175% * 0.0638% (0.54 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN MET 118 17.21 +/- 4.89 0.374% * 0.0298% (0.25 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HN MET 118 22.86 +/- 6.85 0.224% * 0.0481% (0.40 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN ASN 89 18.81 +/- 6.05 0.304% * 0.0314% (0.26 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 12 25.33 +/- 5.96 0.088% * 0.1065% (0.89 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLN 16 18.53 +/- 5.93 0.227% * 0.0374% (0.31 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 12 24.61 +/- 7.04 0.257% * 0.0321% (0.27 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLN 16 20.89 +/- 6.82 0.408% * 0.0184% (0.15 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 12 15.67 +/- 3.33 0.230% * 0.0321% (0.27 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN MET 118 25.42 +/- 4.74 0.081% * 0.0859% (0.72 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ASN 89 10.50 +/- 2.33 0.857% * 0.0081% (0.07 1.0 0.02 0.57) = 0.000% HB3 PRO 35 - HN MET 118 23.33 +/- 6.56 0.140% * 0.0441% (0.37 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASN 89 22.09 +/- 4.52 0.229% * 0.0260% (0.22 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 12 26.81 +/- 5.57 0.058% * 0.0924% (0.78 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASN 89 18.07 +/- 3.30 0.161% * 0.0300% (0.25 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLN 16 23.43 +/- 4.20 0.070% * 0.0529% (0.44 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLN 16 18.62 +/- 4.60 0.222% * 0.0165% (0.14 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN ASN 89 13.19 +/- 3.37 0.390% * 0.0090% (0.08 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASN 89 18.36 +/- 4.56 0.186% * 0.0134% (0.11 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 12 23.83 +/- 5.48 0.075% * 0.0288% (0.24 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ASN 89 19.53 +/- 5.36 0.142% * 0.0146% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 610 (4.22, 8.24, 120.21 ppm): 72 chemical-shift based assignments, quality = 0.899, support = 1.83, residual support = 3.55: O HA ALA 11 - HN GLU- 12 2.80 +/- 0.47 20.714% * 49.6488% (0.94 10.0 1.76 4.91) = 48.035% kept * O HA GLU- 12 - HN GLU- 12 2.60 +/- 0.31 24.020% * 38.9178% (1.00 10.0 1.30 0.55) = 43.663% kept O HA ASN 89 - HN ASN 89 2.74 +/- 0.13 20.403% * 8.5035% (0.14 10.0 5.13 11.79) = 8.104% kept HB3 HIS+ 14 - HN GLN 16 5.59 +/- 0.73 2.682% * 1.2985% (0.34 1.0 1.29 0.69) = 0.163% kept HA GLU- 54 - HN MET 118 23.47 +/- 7.89 7.293% * 0.0361% (0.60 1.0 0.02 0.02) = 0.012% HB3 HIS+ 14 - HN GLU- 12 8.47 +/- 1.25 1.361% * 0.0517% (0.86 1.0 0.02 0.02) = 0.003% HA ALA 11 - HN GLN 16 10.36 +/- 2.58 2.294% * 0.0220% (0.37 1.0 0.02 0.02) = 0.002% HA GLU- 12 - HN GLN 16 8.88 +/- 1.88 1.757% * 0.0232% (0.39 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN ASN 89 9.24 +/- 5.85 3.943% * 0.0066% (0.11 1.0 0.02 15.73) = 0.001% HA HIS+ 8 - HN GLU- 12 9.18 +/- 1.74 0.807% * 0.0290% (0.48 1.0 0.02 0.02) = 0.001% HA LYS+ 110 - HN MET 118 15.60 +/- 3.66 0.339% * 0.0589% (0.98 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN GLN 16 7.78 +/- 1.03 1.168% * 0.0169% (0.28 1.0 0.02 4.10) = 0.001% HA ASN 89 - HN MET 118 12.38 +/- 2.04 0.351% * 0.0556% (0.93 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN MET 118 22.02 +/- 7.57 0.307% * 0.0595% (0.99 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HN GLN 16 13.25 +/- 4.38 1.379% * 0.0113% (0.19 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLN 16 11.52 +/- 4.02 0.695% * 0.0217% (0.36 1.0 0.02 0.02) = 0.001% HB3 HIS+ 14 - HN MET 118 21.26 +/- 6.88 0.266% * 0.0516% (0.86 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN MET 118 15.62 +/- 5.24 0.417% * 0.0313% (0.52 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN GLU- 12 13.75 +/- 3.52 0.283% * 0.0433% (0.72 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN MET 118 19.98 +/- 6.12 0.174% * 0.0583% (0.97 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN MET 118 15.99 +/- 3.68 0.191% * 0.0476% (0.79 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 12 21.04 +/- 4.40 0.146% * 0.0595% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN MET 118 16.48 +/- 5.13 0.177% * 0.0432% (0.72 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLN 16 17.91 +/- 5.10 0.313% * 0.0232% (0.39 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN MET 118 23.27 +/- 7.39 0.117% * 0.0562% (0.94 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 12 17.68 +/- 4.53 0.109% * 0.0557% (0.93 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 12 22.43 +/- 6.87 0.121% * 0.0478% (0.80 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN ASN 89 12.39 +/- 3.56 0.547% * 0.0090% (0.15 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLN 16 17.44 +/- 5.08 0.302% * 0.0160% (0.27 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN MET 118 20.64 +/- 3.42 0.074% * 0.0593% (0.99 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 12 20.84 +/- 4.19 0.106% * 0.0410% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 12 20.22 +/- 4.25 0.071% * 0.0585% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLN 16 18.05 +/- 4.60 0.179% * 0.0230% (0.38 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN MET 118 23.07 +/- 4.99 0.243% * 0.0165% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 12 23.23 +/- 5.95 0.067% * 0.0591% (0.99 1.0 0.02 0.02) = 0.000% HA SER 49 - HN MET 118 20.17 +/- 3.37 0.092% * 0.0408% (0.68 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN ASN 89 11.79 +/- 2.85 0.506% * 0.0073% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLN 16 12.84 +/- 3.21 0.468% * 0.0077% (0.13 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN MET 118 14.39 +/- 2.94 0.180% * 0.0198% (0.33 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN GLN 16 17.69 +/- 4.68 0.181% * 0.0186% (0.31 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 12 21.37 +/- 5.53 0.093% * 0.0362% (0.60 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 12 18.17 +/- 4.67 0.160% * 0.0199% (0.33 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLN 16 17.26 +/- 2.82 0.116% * 0.0228% (0.38 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN ASN 89 19.24 +/- 6.65 0.477% * 0.0055% (0.09 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN MET 118 21.14 +/- 5.57 0.217% * 0.0118% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 12 23.19 +/- 7.90 0.226% * 0.0104% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN MET 118 18.17 +/- 4.34 0.201% * 0.0104% (0.17 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HN MET 118 23.89 +/- 6.21 0.070% * 0.0289% (0.48 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLN 16 19.32 +/- 4.70 0.137% * 0.0141% (0.24 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 89 9.57 +/- 1.67 0.603% * 0.0030% (0.05 1.0 0.02 0.90) = 0.000% HA ASP- 82 - HN GLU- 12 24.45 +/- 5.12 0.058% * 0.0314% (0.52 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 12 21.01 +/- 5.22 0.135% * 0.0118% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN GLN 16 19.58 +/- 4.18 0.118% * 0.0122% (0.20 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN ASN 89 16.32 +/- 4.41 0.176% * 0.0079% (0.13 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ASN 89 17.74 +/- 3.60 0.147% * 0.0091% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 89 17.74 +/- 3.64 0.144% * 0.0089% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN MET 118 18.60 +/- 4.34 0.098% * 0.0115% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN ASN 89 18.04 +/- 5.32 0.119% * 0.0091% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 12 19.95 +/- 4.10 0.090% * 0.0115% (0.19 1.0 0.02 0.02) = 0.000% HA SER 49 - HN ASN 89 17.10 +/- 3.44 0.150% * 0.0063% (0.10 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN ASN 89 13.63 +/- 1.83 0.189% * 0.0048% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 12 24.30 +/- 4.94 0.047% * 0.0166% (0.28 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN ASN 89 19.37 +/- 5.31 0.083% * 0.0086% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLN 16 16.23 +/- 3.12 0.159% * 0.0045% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLN 16 17.39 +/- 4.71 0.152% * 0.0046% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLN 16 18.90 +/- 4.74 0.169% * 0.0041% (0.07 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLN 16 20.82 +/- 3.67 0.073% * 0.0065% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 89 13.32 +/- 2.23 0.263% * 0.0016% (0.03 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HN ASN 89 20.61 +/- 4.21 0.091% * 0.0044% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASN 89 16.13 +/- 2.84 0.155% * 0.0018% (0.03 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ASN 89 17.04 +/- 4.00 0.148% * 0.0018% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ASN 89 20.29 +/- 3.54 0.096% * 0.0025% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 611 (8.24, 8.25, 120.21 ppm): 3 diagonal assignments: * HN GLU- 12 - HN GLU- 12 (0.96) kept HN MET 118 - HN MET 118 (0.83) kept HN GLN 16 - HN GLN 16 (0.23) kept Peak 612 (1.34, 8.24, 120.21 ppm): 32 chemical-shift based assignments, quality = 0.904, support = 1.84, residual support = 6.52: * QB ALA 11 - HN GLU- 12 2.85 +/- 0.77 29.689% * 46.2468% (0.99 1.83 4.91) = 87.111% kept HB2 LEU 17 - HN GLN 16 6.09 +/- 0.82 5.639% * 23.2219% (0.37 2.43 21.20) = 8.308% kept QB ALA 103 - HN ASN 89 4.61 +/- 0.89 10.105% * 1.4272% (0.04 1.33 39.07) = 0.915% kept HG LEU 74 - HN MET 118 13.09 +/- 4.26 1.179% * 10.2124% (0.60 0.67 0.02) = 0.764% kept HG3 LYS+ 20 - HN ASN 89 9.60 +/- 3.87 7.293% * 1.6357% (0.12 0.55 2.58) = 0.757% kept HG LEU 74 - HN GLN 16 12.26 +/- 4.02 1.406% * 7.5124% (0.23 1.26 1.28) = 0.670% kept QB ALA 91 - HN ASN 89 5.35 +/- 0.79 5.474% * 1.8390% (0.04 1.71 9.32) = 0.639% kept HG13 ILE 19 - HN ASN 89 9.94 +/- 3.82 2.160% * 2.0294% (0.07 1.08 9.85) = 0.278% kept HG LEU 74 - HN ASN 89 8.85 +/- 1.82 3.053% * 0.9676% (0.09 0.41 5.64) = 0.187% kept HB2 LEU 17 - HN GLU- 12 11.91 +/- 3.53 2.194% * 0.4900% (0.96 0.02 0.02) = 0.068% HG3 LYS+ 20 - HN GLN 16 10.13 +/- 3.74 6.347% * 0.1512% (0.30 0.02 0.02) = 0.061% QB ALA 11 - HN GLN 16 8.83 +/- 1.87 3.910% * 0.1973% (0.39 0.02 0.02) = 0.049% HG3 LYS+ 20 - HN MET 118 14.55 +/- 5.39 1.154% * 0.3868% (0.76 0.02 0.02) = 0.028% HB2 LEU 17 - HN ASN 89 10.39 +/- 6.09 4.822% * 0.0747% (0.15 0.02 11.55) = 0.023% HB2 LEU 17 - HN MET 118 16.99 +/- 5.76 0.729% * 0.4884% (0.96 0.02 0.02) = 0.023% HG13 ILE 19 - HN MET 118 15.42 +/- 4.04 0.840% * 0.2464% (0.48 0.02 0.02) = 0.013% QB ALA 11 - HN MET 118 20.03 +/- 6.35 0.402% * 0.5050% (0.99 0.02 0.02) = 0.013% HG3 ARG+ 22 - HN MET 118 16.38 +/- 6.68 0.805% * 0.2269% (0.44 0.02 0.02) = 0.012% QB ALA 91 - HN GLU- 12 15.60 +/- 4.84 1.284% * 0.1412% (0.28 0.02 0.02) = 0.012% QB ALA 91 - HN GLN 16 10.48 +/- 3.84 3.295% * 0.0550% (0.11 0.02 0.02) = 0.011% QB ALA 103 - HN MET 118 11.47 +/- 2.53 0.874% * 0.1407% (0.28 0.02 0.02) = 0.008% HG13 ILE 19 - HN GLN 16 9.59 +/- 1.52 1.101% * 0.0963% (0.19 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN GLU- 12 15.61 +/- 3.09 0.271% * 0.3880% (0.76 0.02 0.02) = 0.007% HG13 ILE 19 - HN GLU- 12 15.70 +/- 2.76 0.332% * 0.2471% (0.48 0.02 0.02) = 0.005% HG3 ARG+ 22 - HN GLN 16 13.22 +/- 4.98 0.892% * 0.0887% (0.17 0.02 0.02) = 0.005% QB ALA 103 - HN GLN 16 9.76 +/- 2.97 1.403% * 0.0550% (0.11 0.02 0.02) = 0.005% QB ALA 103 - HN GLU- 12 14.50 +/- 3.70 0.537% * 0.1412% (0.28 0.02 0.02) = 0.005% QB ALA 91 - HN MET 118 12.23 +/- 2.47 0.497% * 0.1407% (0.28 0.02 0.02) = 0.004% HG3 ARG+ 22 - HN GLU- 12 16.75 +/- 5.26 0.300% * 0.2276% (0.45 0.02 0.02) = 0.004% HG LEU 74 - HN GLU- 12 17.73 +/- 3.91 0.218% * 0.3072% (0.60 0.02 0.02) = 0.004% HG3 ARG+ 22 - HN ASN 89 14.37 +/- 4.18 1.554% * 0.0347% (0.07 0.02 0.02) = 0.003% QB ALA 11 - HN ASN 89 16.70 +/- 4.37 0.241% * 0.0773% (0.15 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 613 (2.20, 8.25, 120.21 ppm): 64 chemical-shift based assignments, quality = 0.219, support = 1.48, residual support = 11.9: HG2 GLN 16 - HN GLN 16 3.85 +/- 0.80 16.651% * 26.0599% (0.21 1.91 9.04) = 47.464% kept * HG3 MET 118 - HN MET 118 4.17 +/- 0.69 14.107% * 22.7952% (0.28 1.25 1.21) = 35.174% kept HB3 PRO 104 - HN ASN 89 4.56 +/- 1.73 13.299% * 7.3206% (0.11 0.99 61.70) = 10.650% kept HG3 GLU- 18 - HN ASN 89 9.22 +/- 6.12 5.229% * 5.3181% (0.12 0.66 15.73) = 3.042% kept HG2 GLN 102 - HN ASN 89 9.11 +/- 2.31 3.168% * 2.3781% (0.06 0.60 12.48) = 0.824% kept HG3 GLU- 107 - HN MET 118 18.32 +/- 5.60 5.987% * 0.5753% (0.44 0.02 0.02) = 0.377% kept HA1 GLY 58 - HN MET 118 20.01 +/- 5.46 0.607% * 5.1344% (0.30 0.26 0.02) = 0.341% kept HG2 GLN 16 - HN GLU- 12 10.90 +/- 2.50 1.289% * 1.9792% (0.36 0.08 0.02) = 0.279% kept HG3 GLU- 54 - HN MET 118 23.41 +/- 7.49 1.498% * 1.1586% (0.88 0.02 0.02) = 0.190% kept HA1 GLY 58 - HN GLN 16 15.61 +/- 4.90 0.550% * 2.7160% (0.18 0.23 0.02) = 0.164% kept HG2 GLN 16 - HN MET 118 17.06 +/- 6.28 3.161% * 0.4436% (0.34 0.02 0.02) = 0.153% kept HG2 GLN 102 - HN MET 118 14.08 +/- 5.07 4.697% * 0.2632% (0.20 0.02 0.02) = 0.135% kept HB3 PRO 104 - HN GLN 16 12.07 +/- 4.45 2.206% * 0.2993% (0.23 0.02 0.02) = 0.072% HG3 GLU- 54 - HN GLU- 12 20.39 +/- 5.57 0.520% * 1.2466% (0.95 0.02 0.02) = 0.071% HB2 LYS+ 113 - HN MET 118 12.50 +/- 2.44 0.484% * 1.1794% (0.90 0.02 0.02) = 0.062% HG3 GLU- 54 - HN ASN 89 18.42 +/- 6.69 1.562% * 0.3509% (0.27 0.02 0.02) = 0.060% HG3 MET 126 - HN MET 118 19.42 +/- 5.90 0.542% * 0.8583% (0.65 0.02 0.02) = 0.051% HG3 GLU- 18 - HN GLN 16 9.19 +/- 1.24 1.330% * 0.3264% (0.25 0.02 4.10) = 0.047% HB2 LYS+ 113 - HN GLU- 12 23.43 +/- 7.72 0.322% * 1.2689% (0.97 0.02 0.02) = 0.045% HG3 GLU- 109 - HN GLU- 12 23.07 +/- 7.16 0.493% * 0.8227% (0.63 0.02 0.02) = 0.044% HG2 MET 126 - HN MET 118 19.66 +/- 5.57 0.367% * 1.0911% (0.83 0.02 0.02) = 0.044% HB2 LYS+ 113 - HN GLN 16 19.18 +/- 6.02 0.532% * 0.7264% (0.55 0.02 0.02) = 0.042% HG3 MET 118 - HN GLU- 12 22.79 +/- 7.81 0.953% * 0.3925% (0.30 0.02 0.02) = 0.041% HG3 GLU- 54 - HN GLN 16 18.21 +/- 4.63 0.504% * 0.7136% (0.54 0.02 0.02) = 0.039% HG2 GLN 102 - HN GLN 16 13.25 +/- 3.91 2.159% * 0.1621% (0.12 0.02 0.02) = 0.038% HG3 GLU- 107 - HN GLU- 12 23.11 +/- 8.46 0.489% * 0.6190% (0.47 0.02 0.02) = 0.033% HB3 PRO 52 - HN MET 118 23.42 +/- 6.09 1.105% * 0.2632% (0.20 0.02 0.02) = 0.032% HB2 GLU- 50 - HN GLN 16 16.68 +/- 5.50 0.710% * 0.3830% (0.29 0.02 0.02) = 0.030% HG3 GLU- 18 - HN GLU- 12 15.06 +/- 3.53 0.447% * 0.5702% (0.43 0.02 0.02) = 0.028% HB3 PRO 104 - HN MET 118 12.66 +/- 2.65 0.462% * 0.4859% (0.37 0.02 0.02) = 0.025% HG3 MET 118 - HN GLN 16 19.36 +/- 6.07 0.886% * 0.2247% (0.17 0.02 0.02) = 0.022% HB2 LYS+ 113 - HN ASN 89 12.78 +/- 3.17 0.553% * 0.3571% (0.27 0.02 0.02) = 0.022% HB3 GLU- 75 - HN GLN 16 14.20 +/- 4.31 1.413% * 0.1289% (0.10 0.02 0.02) = 0.020% HB2 GLU- 50 - HN GLU- 12 19.95 +/- 4.44 0.269% * 0.6691% (0.51 0.02 0.02) = 0.020% HG3 GLU- 18 - HN MET 118 16.92 +/- 5.10 0.335% * 0.5299% (0.40 0.02 0.02) = 0.019% HG3 GLU- 109 - HN MET 118 16.84 +/- 3.83 0.219% * 0.7646% (0.58 0.02 0.02) = 0.018% HG3 GLU- 109 - HN ASN 89 12.78 +/- 2.82 0.668% * 0.2316% (0.18 0.02 0.02) = 0.017% HB2 GLU- 50 - HN MET 118 19.25 +/- 3.98 0.243% * 0.6219% (0.47 0.02 0.02) = 0.017% HG3 GLU- 107 - HN GLN 16 18.74 +/- 5.35 0.407% * 0.3544% (0.27 0.02 0.02) = 0.016% HG2 GLN 16 - HN ASN 89 11.85 +/- 3.85 1.048% * 0.1343% (0.10 0.02 0.02) = 0.015% HG2 GLN 102 - HN GLU- 12 17.84 +/- 4.80 0.479% * 0.2831% (0.22 0.02 0.02) = 0.015% HG3 GLU- 109 - HN GLN 16 18.74 +/- 4.37 0.288% * 0.4710% (0.36 0.02 0.02) = 0.015% HG2 MET 126 - HN GLN 16 23.15 +/- 8.00 0.193% * 0.6721% (0.51 0.02 0.02) = 0.014% HB3 GLU- 75 - HN MET 118 15.56 +/- 4.50 0.573% * 0.2093% (0.16 0.02 0.02) = 0.013% HG3 MET 126 - HN GLN 16 22.74 +/- 8.54 0.223% * 0.5287% (0.40 0.02 0.02) = 0.013% HB2 ASP- 82 - HN MET 118 16.03 +/- 4.51 0.367% * 0.2947% (0.22 0.02 0.02) = 0.012% HB2 GLU- 50 - HN ASN 89 16.33 +/- 4.07 0.572% * 0.1883% (0.14 0.02 0.02) = 0.012% HG3 MET 126 - HN ASN 89 21.02 +/- 7.53 0.408% * 0.2599% (0.20 0.02 0.02) = 0.012% HA1 GLY 58 - HN ASN 89 15.53 +/- 4.45 0.822% * 0.1181% (0.09 0.02 0.02) = 0.011% HB3 PRO 104 - HN GLU- 12 18.35 +/- 4.49 0.181% * 0.5228% (0.40 0.02 0.02) = 0.010% HG2 MET 126 - HN ASN 89 21.39 +/- 7.12 0.263% * 0.3304% (0.25 0.02 0.02) = 0.009% HA1 GLY 58 - HN GLU- 12 19.31 +/- 5.00 0.202% * 0.4197% (0.32 0.02 0.02) = 0.009% HG3 GLU- 107 - HN ASN 89 13.25 +/- 2.73 0.485% * 0.1742% (0.13 0.02 0.02) = 0.009% HG2 MET 126 - HN GLU- 12 27.78 +/- 7.65 0.068% * 1.1740% (0.89 0.02 0.02) = 0.009% HG3 MET 126 - HN GLU- 12 27.41 +/- 8.17 0.076% * 0.9235% (0.70 0.02 0.02) = 0.008% HG3 MET 118 - HN ASN 89 12.71 +/- 2.93 0.607% * 0.1105% (0.08 0.02 0.02) = 0.007% HB3 PRO 52 - HN GLU- 12 22.92 +/- 6.23 0.222% * 0.2831% (0.22 0.02 0.02) = 0.007% HB2 ASP- 82 - HN GLN 16 19.26 +/- 4.17 0.339% * 0.1815% (0.14 0.02 0.02) = 0.007% HB3 GLU- 75 - HN ASN 89 12.02 +/- 2.14 0.824% * 0.0634% (0.05 0.02 0.12) = 0.006% HB3 GLU- 75 - HN GLU- 12 19.12 +/- 4.75 0.229% * 0.2251% (0.17 0.02 0.02) = 0.006% HB3 PRO 52 - HN GLN 16 20.69 +/- 5.36 0.245% * 0.1621% (0.12 0.02 0.02) = 0.004% HB2 ASP- 82 - HN ASN 89 13.79 +/- 2.06 0.438% * 0.0893% (0.07 0.02 0.02) = 0.004% HB2 ASP- 82 - HN GLU- 12 24.09 +/- 4.90 0.101% * 0.3171% (0.24 0.02 0.02) = 0.004% HB3 PRO 52 - HN ASN 89 20.24 +/- 5.23 0.320% * 0.0797% (0.06 0.02 0.02) = 0.003% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 614 (7.71, 8.24, 120.21 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 0.746, residual support = 1.45: * HN VAL 13 - HN GLU- 12 3.73 +/- 0.91 66.768% * 93.7693% (1.00 0.75 1.46) = 99.394% kept HN VAL 13 - HN GLN 16 6.92 +/- 1.64 20.977% * 0.9740% (0.39 0.02 0.02) = 0.324% kept HN VAL 13 - HN MET 118 21.14 +/- 7.30 5.847% * 2.4925% (0.99 0.02 0.02) = 0.231% kept HN ALA 42 - HN MET 118 19.74 +/- 6.41 0.996% * 0.9355% (0.37 0.02 0.02) = 0.015% HN ALA 42 - HN GLU- 12 19.93 +/- 4.78 0.938% * 0.9385% (0.37 0.02 0.02) = 0.014% HN VAL 13 - HN ASN 89 16.66 +/- 4.78 1.720% * 0.3814% (0.15 0.02 0.02) = 0.010% HN ALA 42 - HN GLN 16 16.64 +/- 2.30 1.444% * 0.3656% (0.15 0.02 0.02) = 0.008% HN ALA 42 - HN ASN 89 17.26 +/- 4.05 1.309% * 0.1432% (0.06 0.02 0.02) = 0.003% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 617 (4.75, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 618 (8.25, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 619 (7.97, 7.96, 120.14 ppm): 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): 32 chemical-shift based assignments, quality = 0.666, support = 3.39, residual support = 6.41: O HA ASN 15 - HN GLN 16 3.25 +/- 0.45 17.863% * 76.5188% (0.88 10.0 3.08 5.49) = 70.220% kept O HA ASN 89 - HN ASN 89 2.74 +/- 0.13 25.033% * 16.1587% (0.19 10.0 5.13 11.79) = 20.780% kept * O HA MET 118 - HN MET 118 2.65 +/- 0.25 28.015% * 6.1360% (0.08 10.0 1.79 1.21) = 8.831% kept HA PRO 116 - HN MET 118 5.20 +/- 1.26 7.239% * 0.3690% (0.26 1.0 0.33 0.02) = 0.137% kept HA MET 118 - HN GLN 16 18.94 +/- 6.80 8.007% * 0.0230% (0.27 1.0 0.02 0.02) = 0.009% HA PRO 116 - HN ASN 89 9.51 +/- 2.37 1.377% * 0.0549% (0.63 1.0 0.02 0.47) = 0.004% HA ASP- 115 - HN MET 118 7.58 +/- 1.68 2.843% * 0.0242% (0.28 1.0 0.02 0.02) = 0.004% HA ASP- 115 - HN GLN 16 18.43 +/- 5.30 0.597% * 0.0813% (0.94 1.0 0.02 0.02) = 0.002% HA ASN 15 - HN ASN 89 13.58 +/- 4.43 0.608% * 0.0565% (0.65 1.0 0.02 0.02) = 0.002% HA ASP- 115 - HN ASN 89 11.29 +/- 2.34 0.503% * 0.0600% (0.69 1.0 0.02 0.02) = 0.002% HA ASN 15 - HN GLU- 12 9.86 +/- 1.26 0.720% * 0.0307% (0.35 1.0 0.02 0.02) = 0.001% HA VAL 40 - HN ASN 89 16.07 +/- 4.28 0.934% * 0.0209% (0.24 1.0 0.02 0.02) = 0.001% HA LYS+ 113 - HN ASN 89 12.20 +/- 2.95 0.455% * 0.0420% (0.49 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN GLN 16 17.36 +/- 5.09 0.249% * 0.0743% (0.86 1.0 0.02 0.02) = 0.001% HA LYS+ 113 - HN GLN 16 18.90 +/- 5.71 0.306% * 0.0569% (0.66 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLN 16 11.52 +/- 4.02 0.652% * 0.0219% (0.25 1.0 0.02 0.02) = 0.001% HA ASN 15 - HN MET 118 19.12 +/- 6.57 0.619% * 0.0228% (0.26 1.0 0.02 0.02) = 0.001% HA MET 118 - HN ASN 89 12.14 +/- 3.02 0.581% * 0.0170% (0.20 1.0 0.02 0.02) = 0.001% HA LYS+ 113 - HN MET 118 11.72 +/- 2.05 0.511% * 0.0170% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN GLU- 12 22.74 +/- 6.79 0.214% * 0.0326% (0.38 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN GLU- 12 21.66 +/- 6.60 0.207% * 0.0299% (0.34 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 12 23.43 +/- 7.14 0.243% * 0.0229% (0.26 1.0 0.02 0.02) = 0.000% HA HIS+ 5 - HN GLN 16 16.95 +/- 5.21 0.224% * 0.0230% (0.27 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN GLN 16 15.69 +/- 2.54 0.180% * 0.0283% (0.33 1.0 0.02 0.02) = 0.000% HA HIS+ 5 - HN GLU- 12 14.04 +/- 3.26 0.350% * 0.0093% (0.11 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN GLU- 12 19.65 +/- 5.63 0.272% * 0.0114% (0.13 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN MET 118 12.38 +/- 2.04 0.397% * 0.0065% (0.08 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN MET 118 19.15 +/- 6.10 0.282% * 0.0084% (0.10 1.0 0.02 0.02) = 0.000% HA MET 118 - HN GLU- 12 22.83 +/- 7.74 0.225% * 0.0093% (0.11 1.0 0.02 0.02) = 0.000% HA HIS+ 5 - HN ASN 89 22.40 +/- 5.09 0.082% * 0.0170% (0.20 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 12 17.68 +/- 4.53 0.146% * 0.0088% (0.10 1.0 0.02 0.02) = 0.000% HA HIS+ 5 - HN MET 118 25.40 +/- 5.40 0.068% * 0.0069% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 625 (8.06, 8.26, 120.02 ppm): 16 chemical-shift based assignments, quality = 0.915, support = 1.48, residual support = 5.4: HN ASN 15 - HN GLN 16 2.88 +/- 0.90 61.960% * 76.4591% (0.92 1.51 5.49) = 98.249% kept HN ASN 15 - HN GLU- 12 7.87 +/- 0.98 5.110% * 6.1417% (0.37 0.30 0.02) = 0.651% kept HN CYS 121 - HN GLN 16 18.95 +/- 6.70 4.638% * 6.3813% (0.43 0.27 0.02) = 0.614% kept HN HIS+ 5 - HN GLN 16 16.20 +/- 5.71 2.224% * 6.9813% (0.73 0.17 0.02) = 0.322% kept HN ASN 15 - HN ASN 89 14.29 +/- 4.29 2.063% * 0.7496% (0.68 0.02 0.02) = 0.032% HN ASN 15 - HN MET 118 19.51 +/- 6.67 4.813% * 0.3024% (0.27 0.02 0.02) = 0.030% HN CYS 121 - HN ASN 89 12.94 +/- 2.84 3.631% * 0.3482% (0.32 0.02 0.02) = 0.026% HN LYS+ 110 - HN ASN 89 11.64 +/- 3.31 2.765% * 0.3482% (0.32 0.02 0.02) = 0.020% HN CYS 121 - HN MET 118 8.31 +/- 1.52 6.710% * 0.1405% (0.13 0.02 0.02) = 0.020% HN LYS+ 110 - HN GLN 16 17.65 +/- 4.39 1.041% * 0.4718% (0.43 0.02 0.02) = 0.010% HN HIS+ 5 - HN GLU- 12 13.63 +/- 3.36 1.320% * 0.3231% (0.29 0.02 0.02) = 0.009% HN HIS+ 5 - HN ASN 89 21.60 +/- 5.09 0.529% * 0.5936% (0.54 0.02 0.02) = 0.007% HN LYS+ 110 - HN MET 118 15.21 +/- 3.30 1.522% * 0.1405% (0.13 0.02 0.02) = 0.004% HN CYS 121 - HN GLU- 12 23.20 +/- 6.17 0.878% * 0.1896% (0.17 0.02 0.02) = 0.003% HN LYS+ 110 - HN GLU- 12 22.62 +/- 6.35 0.561% * 0.1896% (0.17 0.02 0.02) = 0.002% HN HIS+ 5 - HN MET 118 24.94 +/- 5.32 0.235% * 0.2395% (0.22 0.02 0.02) = 0.001% Reference assignment not found: HN SER 88 - HN ASN 89 Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 626 (0.95, 8.75, 120.07 ppm): 20 chemical-shift based assignments, quality = 0.945, support = 4.63, residual support = 42.9: QG2 VAL 62 - HN VAL 62 1.77 +/- 0.21 66.819% * 52.3559% (0.97 4.71 44.52) = 93.922% kept * HG12 ILE 68 - HN SER 69 4.70 +/- 0.87 10.288% * 11.3928% (0.25 4.05 7.41) = 3.147% kept HG3 LYS+ 63 - HN VAL 62 5.87 +/- 1.41 3.365% * 30.5325% (0.96 2.78 29.72) = 2.758% kept HG LEU 74 - HN SER 69 9.44 +/- 1.82 0.697% * 3.6756% (0.17 1.89 1.03) = 0.069% QG2 VAL 73 - HN SER 69 8.68 +/- 2.04 7.915% * 0.3136% (0.05 0.50 0.02) = 0.067% QG2 ILE 29 - HN VAL 62 8.68 +/- 2.82 2.614% * 0.2244% (0.98 0.02 0.02) = 0.016% HG12 ILE 29 - HN VAL 62 10.88 +/- 3.14 0.961% * 0.2199% (0.96 0.02 0.02) = 0.006% QD1 LEU 17 - HN SER 69 9.60 +/- 2.29 0.960% * 0.1866% (0.18 0.09 0.02) = 0.005% HG12 ILE 68 - HN VAL 62 10.90 +/- 1.71 0.468% * 0.2244% (0.98 0.02 0.02) = 0.003% QG2 VAL 62 - HN SER 69 9.12 +/- 2.45 1.245% * 0.0557% (0.24 0.02 0.02) = 0.002% QD1 LEU 17 - HN VAL 62 14.98 +/- 3.55 0.300% * 0.1629% (0.71 0.02 0.02) = 0.001% QG2 ILE 29 - HN SER 69 9.42 +/- 1.83 0.685% * 0.0562% (0.25 0.02 0.02) = 0.001% QG2 VAL 73 - HN VAL 62 15.63 +/- 3.41 0.729% * 0.0500% (0.22 0.02 0.02) = 0.001% HG LEU 74 - HN VAL 62 14.82 +/- 3.18 0.209% * 0.1550% (0.68 0.02 0.02) = 0.001% QG1 VAL 105 - HN VAL 62 16.34 +/- 3.26 0.187% * 0.1715% (0.75 0.02 0.02) = 0.001% QG2 VAL 99 - HN SER 69 10.04 +/- 2.65 1.327% * 0.0140% (0.06 0.02 0.02) = 0.000% HG12 ILE 29 - HN SER 69 11.73 +/- 2.07 0.333% * 0.0551% (0.24 0.02 0.02) = 0.000% QG1 VAL 105 - HN SER 69 11.25 +/- 2.10 0.423% * 0.0430% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN SER 69 14.81 +/- 2.30 0.262% * 0.0551% (0.24 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 62 13.16 +/- 2.14 0.212% * 0.0559% (0.24 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 627 (8.75, 8.75, 120.07 ppm): 1 diagonal assignment: * HN VAL 62 - HN VAL 62 (0.94) kept Peak 628 (4.35, 8.75, 120.07 ppm): 28 chemical-shift based assignments, quality = 0.651, support = 5.13, residual support = 27.4: * HB THR 61 - HN VAL 62 3.67 +/- 0.39 41.341% * 71.4831% (0.67 5.34 29.10) = 94.130% kept HA LYS+ 60 - HN VAL 62 6.62 +/- 0.35 7.415% * 17.4591% (0.37 2.39 0.14) = 4.124% kept HA VAL 73 - HN SER 69 8.50 +/- 1.75 5.633% * 4.2380% (0.24 0.88 0.02) = 0.760% kept HA VAL 94 - HN SER 69 9.33 +/- 3.68 12.138% * 1.9430% (0.15 0.66 0.02) = 0.751% kept HA ASN 89 - HN SER 69 10.78 +/- 2.77 3.771% * 0.7122% (0.20 0.18 0.02) = 0.086% HA HIS+ 3 - HN VAL 62 19.89 +/- 7.51 2.707% * 0.3866% (0.97 0.02 0.02) = 0.033% HA VAL 73 - HN VAL 62 16.92 +/- 3.53 1.342% * 0.3863% (0.97 0.02 0.02) = 0.017% HA MET 1 - HN VAL 62 22.05 +/- 8.53 0.966% * 0.3764% (0.94 0.02 0.02) = 0.012% HA1 GLY 26 - HN VAL 62 15.29 +/- 3.34 0.890% * 0.3892% (0.98 0.02 0.02) = 0.011% HA2 GLY 26 - HN VAL 62 14.93 +/- 3.68 1.053% * 0.3123% (0.78 0.02 0.02) = 0.010% HA ASN 57 - HN VAL 62 11.44 +/- 2.72 2.663% * 0.1084% (0.27 0.02 0.02) = 0.009% HB3 HIS+ 4 - HN VAL 62 19.14 +/- 7.28 0.934% * 0.2679% (0.67 0.02 0.02) = 0.008% HA ASN 89 - HN VAL 62 16.95 +/- 2.84 0.643% * 0.3106% (0.78 0.02 0.02) = 0.006% HA LYS+ 117 - HN SER 69 16.54 +/- 4.17 1.927% * 0.0876% (0.22 0.02 0.02) = 0.005% HB THR 61 - HN SER 69 12.88 +/- 2.88 2.480% * 0.0671% (0.17 0.02 0.02) = 0.005% HA THR 38 - HN SER 69 10.14 +/- 2.45 3.376% * 0.0476% (0.12 0.02 0.02) = 0.005% HA THR 38 - HN VAL 62 15.17 +/- 2.20 0.795% * 0.1898% (0.48 0.02 0.02) = 0.005% HA LYS+ 117 - HN VAL 62 20.87 +/- 3.90 0.300% * 0.3498% (0.88 0.02 0.02) = 0.003% HA VAL 94 - HN VAL 62 18.18 +/- 2.93 0.398% * 0.2366% (0.59 0.02 0.02) = 0.003% HA ALA 37 - HN SER 69 12.08 +/- 2.76 2.444% * 0.0302% (0.08 0.02 0.02) = 0.002% HA1 GLY 26 - HN SER 69 16.46 +/- 2.58 0.686% * 0.0975% (0.24 0.02 0.02) = 0.002% HB3 HIS+ 4 - HN SER 69 18.50 +/- 4.63 0.915% * 0.0671% (0.17 0.02 0.02) = 0.002% HA HIS+ 3 - HN SER 69 18.85 +/- 5.03 0.570% * 0.0969% (0.24 0.02 0.02) = 0.002% HA ASN 57 - HN SER 69 16.80 +/- 3.31 1.916% * 0.0272% (0.07 0.02 0.02) = 0.002% HA ALA 37 - HN VAL 62 17.51 +/- 1.85 0.424% * 0.1204% (0.30 0.02 0.02) = 0.002% HA MET 1 - HN SER 69 21.26 +/- 5.88 0.529% * 0.0943% (0.24 0.02 0.02) = 0.002% HA2 GLY 26 - HN SER 69 16.22 +/- 1.99 0.605% * 0.0782% (0.20 0.02 0.02) = 0.002% HA LYS+ 60 - HN SER 69 13.79 +/- 2.56 1.138% * 0.0367% (0.09 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 629 (2.05, 8.75, 120.07 ppm): 28 chemical-shift based assignments, quality = 0.944, support = 4.24, residual support = 44.1: * O HB VAL 62 - HN VAL 62 3.13 +/- 0.36 34.265% * 95.8570% (0.94 10.0 4.29 44.52) = 98.762% kept HB2 GLU- 45 - HN VAL 62 7.08 +/- 3.27 11.911% * 3.3478% (0.96 1.0 0.69 10.22) = 1.199% kept HB3 GLU- 45 - HN VAL 62 6.72 +/- 3.24 11.817% * 0.0483% (0.48 1.0 0.02 10.22) = 0.017% HB2 LYS+ 44 - HN VAL 62 8.08 +/- 2.74 5.790% * 0.0276% (0.27 1.0 0.02 3.35) = 0.005% HB3 PRO 31 - HN VAL 62 11.57 +/- 3.51 4.580% * 0.0276% (0.27 1.0 0.02 0.02) = 0.004% HB3 PRO 31 - HN SER 69 6.20 +/- 2.02 12.735% * 0.0069% (0.07 1.0 0.02 0.02) = 0.003% HB2 LYS+ 44 - HN SER 69 8.92 +/- 2.76 7.958% * 0.0069% (0.07 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN VAL 62 18.12 +/- 4.41 0.519% * 0.0691% (0.68 1.0 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN VAL 62 14.15 +/- 3.87 0.856% * 0.0373% (0.37 1.0 0.02 0.02) = 0.001% HB3 GLU- 10 - HN VAL 62 20.61 +/- 4.69 0.290% * 0.0991% (0.98 1.0 0.02 0.02) = 0.001% HB VAL 62 - HN SER 69 11.11 +/- 2.57 1.188% * 0.0240% (0.24 1.0 0.02 0.02) = 0.001% HB2 GLU- 45 - HN SER 69 11.40 +/- 2.21 1.033% * 0.0244% (0.24 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN VAL 62 18.84 +/- 3.00 0.203% * 0.0959% (0.94 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN SER 69 11.95 +/- 2.73 1.056% * 0.0173% (0.17 1.0 0.02 0.02) = 0.001% HB3 GLU- 10 - HN SER 69 17.12 +/- 4.49 0.728% * 0.0248% (0.24 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN SER 69 14.31 +/- 3.05 0.606% * 0.0240% (0.24 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN SER 69 11.15 +/- 1.68 1.050% * 0.0121% (0.12 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 62 23.05 +/- 5.29 0.154% * 0.0795% (0.78 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 62 23.94 +/- 4.25 0.123% * 0.0643% (0.63 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN SER 69 17.10 +/- 3.75 0.383% * 0.0199% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN SER 69 17.58 +/- 3.65 0.298% * 0.0161% (0.16 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN SER 69 14.83 +/- 3.92 0.881% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN SER 69 17.78 +/- 4.37 0.470% * 0.0049% (0.05 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 62 19.92 +/- 3.46 0.166% * 0.0134% (0.13 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 62 22.92 +/- 4.11 0.109% * 0.0197% (0.19 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN SER 69 18.93 +/- 3.48 0.212% * 0.0093% (0.09 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN SER 69 18.00 +/- 4.43 0.506% * 0.0038% (0.04 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 62 23.11 +/- 4.23 0.111% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 630 (4.69, 8.75, 120.07 ppm): 16 chemical-shift based assignments, quality = 0.969, support = 3.48, residual support = 29.1: * O HA THR 61 - HN VAL 62 2.66 +/- 0.25 79.234% * 99.4779% (0.97 10.0 3.48 29.10) = 99.993% kept HA ASN 89 - HN SER 69 10.78 +/- 2.77 2.141% * 0.0820% (0.09 1.0 0.18 0.02) = 0.002% HA THR 61 - HN SER 69 11.86 +/- 2.55 3.016% * 0.0249% (0.24 1.0 0.02 0.02) = 0.001% HA2 GLY 30 - HN VAL 62 10.76 +/- 2.98 3.030% * 0.0223% (0.22 1.0 0.02 0.02) = 0.001% HA GLN 16 - HN VAL 62 18.01 +/- 3.80 0.538% * 0.1001% (0.98 1.0 0.02 0.02) = 0.001% HA GLN 16 - HN SER 69 12.14 +/- 2.31 1.416% * 0.0251% (0.24 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN SER 69 9.24 +/- 2.39 4.698% * 0.0056% (0.05 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 62 22.25 +/- 4.25 0.247% * 0.0949% (0.93 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 16.95 +/- 2.84 0.597% * 0.0358% (0.35 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 62 20.60 +/- 4.28 0.293% * 0.0568% (0.55 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN SER 69 15.04 +/- 3.28 1.042% * 0.0142% (0.14 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN SER 69 17.11 +/- 3.74 0.449% * 0.0238% (0.23 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN SER 69 12.53 +/- 3.45 1.945% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 62 18.52 +/- 3.48 0.366% * 0.0155% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN VAL 62 22.60 +/- 5.38 0.270% * 0.0136% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN SER 69 17.04 +/- 5.37 0.717% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 631 (7.82, 8.75, 120.07 ppm): 6 chemical-shift based assignments, quality = 0.925, support = 5.87, residual support = 29.7: * T HN LYS+ 63 - HN VAL 62 2.80 +/- 0.17 92.268% * 99.8393% (0.93 10.00 5.87 29.72) = 99.997% kept HN LYS+ 55 - HN VAL 62 12.38 +/- 3.40 2.450% * 0.0725% (0.67 1.00 0.02 0.25) = 0.002% HN LYS+ 63 - HN SER 69 12.68 +/- 1.70 1.562% * 0.0250% (0.23 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN SER 69 11.58 +/- 3.47 2.596% * 0.0090% (0.08 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 62 19.41 +/- 3.73 0.603% * 0.0360% (0.33 1.00 0.02 0.02) = 0.000% HN LYS+ 55 - HN SER 69 17.82 +/- 3.07 0.521% * 0.0182% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.11, 8.75, 120.07 ppm): 16 chemical-shift based assignments, quality = 0.97, support = 4.72, residual support = 28.9: * QG2 THR 61 - HN VAL 62 2.51 +/- 0.80 57.918% * 89.3044% (0.98 4.74 29.10) = 99.259% kept HG LEU 74 - HN SER 69 9.44 +/- 1.82 3.740% * 8.9013% (0.24 1.89 1.03) = 0.639% kept QG2 THR 95 - HN SER 69 8.00 +/- 3.71 14.311% * 0.2182% (0.05 0.21 0.02) = 0.060% QG2 THR 96 - HN SER 69 8.13 +/- 3.20 9.662% * 0.0649% (0.17 0.02 0.02) = 0.012% QG2 THR 96 - HN VAL 62 14.15 +/- 3.81 1.773% * 0.2592% (0.67 0.02 0.02) = 0.009% HG LEU 74 - HN VAL 62 14.82 +/- 3.18 1.007% * 0.3754% (0.97 0.02 0.02) = 0.007% HG3 LYS+ 32 - HN VAL 62 13.00 +/- 4.43 1.590% * 0.0840% (0.22 0.02 0.02) = 0.003% QG2 THR 61 - HN SER 69 10.57 +/- 2.37 1.227% * 0.0943% (0.24 0.02 0.02) = 0.002% QG2 THR 79 - HN SER 69 15.70 +/- 3.45 1.605% * 0.0686% (0.18 0.02 0.02) = 0.002% QG2 THR 95 - HN VAL 62 14.98 +/- 3.76 1.269% * 0.0840% (0.22 0.02 0.02) = 0.002% QG2 THR 79 - HN VAL 62 20.86 +/- 4.21 0.307% * 0.2740% (0.71 0.02 0.02) = 0.002% QB ALA 33 - HN VAL 62 13.32 +/- 3.90 0.798% * 0.0840% (0.22 0.02 0.02) = 0.001% QB ALA 33 - HN SER 69 8.71 +/- 2.26 2.248% * 0.0210% (0.05 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN SER 69 9.68 +/- 2.60 2.158% * 0.0210% (0.05 0.02 0.02) = 0.001% HD3 LYS+ 111 - HN VAL 62 24.80 +/- 5.29 0.118% * 0.1165% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN SER 69 20.04 +/- 4.09 0.266% * 0.0292% (0.08 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.43, 8.75, 120.07 ppm): 14 chemical-shift based assignments, quality = 0.712, support = 3.79, residual support = 39.0: O HA VAL 62 - HN VAL 62 2.72 +/- 0.07 49.564% * 79.0556% (0.78 10.0 4.12 44.52) = 86.857% kept * O HB2 SER 69 - HN SER 69 3.35 +/- 0.44 28.995% * 20.4079% (0.25 10.0 1.65 2.41) = 13.117% kept HB2 SER 69 - HN VAL 62 11.84 +/- 3.33 7.970% * 0.0987% (0.98 1.0 0.02 0.02) = 0.017% HA ASN 89 - HN SER 69 10.78 +/- 2.77 1.708% * 0.0826% (0.09 1.0 0.18 0.02) = 0.003% HA ILE 48 - HN VAL 62 6.63 +/- 1.16 4.947% * 0.0170% (0.17 1.0 0.02 19.75) = 0.002% HA THR 39 - HN VAL 62 13.63 +/- 2.27 0.522% * 0.0934% (0.93 1.0 0.02 0.02) = 0.001% HA THR 39 - HN SER 69 9.45 +/- 1.92 1.873% * 0.0234% (0.23 1.0 0.02 0.02) = 0.001% HA VAL 62 - HN SER 69 11.14 +/- 2.38 1.109% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN SER 69 15.78 +/- 3.69 1.473% * 0.0076% (0.08 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 16.95 +/- 2.84 0.280% * 0.0360% (0.36 1.0 0.02 0.02) = 0.000% HB THR 79 - HN VAL 62 24.79 +/- 4.57 0.091% * 0.0985% (0.98 1.0 0.02 0.02) = 0.000% HB THR 79 - HN SER 69 18.78 +/- 3.79 0.258% * 0.0247% (0.24 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 62 21.77 +/- 4.17 0.153% * 0.0305% (0.30 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN SER 69 11.28 +/- 2.18 1.057% * 0.0043% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 634 (8.42, 8.43, 120.11 ppm): 1 diagonal assignment: * HN HIS+ 14 - HN HIS+ 14 (0.71) kept Peak 635 (8.02, 8.43, 120.11 ppm): 4 chemical-shift based assignments, quality = 0.677, support = 0.02, residual support = 0.02: HN ILE 19 - HN HIS+ 14 10.36 +/- 1.32 41.271% * 27.1740% (0.66 0.02 0.02) = 41.073% kept HN SER 27 - HN HIS+ 14 14.40 +/- 7.84 34.828% * 29.4372% (0.71 0.02 0.02) = 37.548% kept HN LYS+ 111 - HN HIS+ 14 20.49 +/- 5.28 16.165% * 29.4372% (0.71 0.02 0.02) = 17.427% kept HN MET 126 - HN HIS+ 14 24.14 +/- 7.49 7.736% * 13.9516% (0.34 0.02 0.02) = 3.953% kept Reference assignment not found: HN ASN 15 - HN HIS+ 14 Distance limit 5.50 A violated in 15 structures by 3.16 A, eliminated. Peak unassigned. Peak 636 (2.76, 8.43, 120.11 ppm): 9 chemical-shift based assignments, quality = 0.737, support = 2.77, residual support = 13.6: HB3 ASN 15 - HN HIS+ 14 5.04 +/- 0.38 46.476% * 90.2484% (0.74 2.79 13.69) = 99.305% kept HA1 GLY 58 - HN HIS+ 14 17.09 +/- 4.74 2.089% * 7.8735% (0.76 0.24 0.02) = 0.389% kept HB2 ASN 119 - HN HIS+ 14 19.98 +/- 8.39 19.048% * 0.2227% (0.25 0.02 0.02) = 0.100% kept HE3 LYS+ 20 - HN HIS+ 14 12.76 +/- 3.76 8.525% * 0.3796% (0.43 0.02 0.02) = 0.077% HB3 PHE 21 - HN HIS+ 14 13.28 +/- 4.60 10.732% * 0.2227% (0.25 0.02 0.02) = 0.057% HB2 HIS+ 5 - HN HIS+ 14 16.52 +/- 5.13 2.781% * 0.5777% (0.66 0.02 0.02) = 0.038% HB3 ASP- 115 - HN HIS+ 14 19.89 +/- 5.91 4.932% * 0.1264% (0.14 0.02 0.02) = 0.015% HB3 ASN 89 - HN HIS+ 14 14.40 +/- 4.62 4.069% * 0.1264% (0.14 0.02 0.02) = 0.012% HB3 ASN 57 - HN HIS+ 14 19.20 +/- 5.21 1.350% * 0.2227% (0.25 0.02 0.02) = 0.007% Distance limit 5.22 A violated in 0 structures by 0.08 A, kept. Peak 637 (2.79, 8.28, 120.11 ppm): 24 chemical-shift based assignments, quality = 0.948, support = 2.21, residual support = 11.5: * O HB3 ASN 89 - HN ASN 89 2.90 +/- 0.58 39.981% * 93.7919% (0.98 10.0 2.14 11.79) = 95.312% kept HB3 ASN 15 - HN GLN 16 3.14 +/- 1.09 38.992% * 4.6865% (0.27 1.0 3.68 5.49) = 4.645% kept HA1 GLY 58 - HN GLN 16 15.61 +/- 4.90 0.944% * 0.6842% (0.63 1.0 0.23 0.02) = 0.016% HB3 ASN 89 - HN GLN 16 11.81 +/- 5.02 3.792% * 0.0679% (0.71 1.0 0.02 0.02) = 0.007% HE3 LYS+ 32 - HN ASN 89 12.72 +/- 4.94 3.177% * 0.0531% (0.56 1.0 0.02 1.91) = 0.004% HB3 ASN 57 - HN ASN 89 17.51 +/- 5.74 1.545% * 0.0887% (0.93 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HN ASN 89 15.53 +/- 4.45 1.087% * 0.0836% (0.87 1.0 0.02 0.02) = 0.002% HB2 ASN 119 - HN GLN 16 19.05 +/- 6.75 1.087% * 0.0643% (0.67 1.0 0.02 0.02) = 0.002% HA2 GLY 58 - HN ASN 89 16.12 +/- 4.13 0.852% * 0.0644% (0.67 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN GLN 16 11.66 +/- 3.02 1.381% * 0.0385% (0.40 1.0 0.02 0.02) = 0.001% HB2 ASN 119 - HN ASN 89 13.31 +/- 2.49 0.567% * 0.0887% (0.93 1.0 0.02 0.02) = 0.001% HB3 ASN 15 - HN ASN 89 13.18 +/- 4.58 1.416% * 0.0352% (0.37 1.0 0.02 0.02) = 0.001% HB3 ASN 57 - HN GLN 16 17.92 +/- 5.18 0.552% * 0.0643% (0.67 1.0 0.02 0.02) = 0.001% HA2 GLY 58 - HN GLN 16 16.39 +/- 4.67 0.588% * 0.0467% (0.49 1.0 0.02 0.02) = 0.001% HE3 LYS+ 111 - HN ASN 89 15.34 +/- 3.24 0.564% * 0.0352% (0.37 1.0 0.02 0.02) = 0.001% HB2 ASN 119 - HN GLU- 12 22.33 +/- 8.56 0.769% * 0.0133% (0.14 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 12 10.35 +/- 1.23 1.086% * 0.0053% (0.06 1.0 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLN 16 20.44 +/- 5.30 0.213% * 0.0255% (0.27 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLU- 12 17.17 +/- 3.70 0.479% * 0.0080% (0.08 1.0 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLU- 12 17.95 +/- 4.84 0.267% * 0.0141% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 12 19.31 +/- 5.00 0.173% * 0.0125% (0.13 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HN GLU- 12 21.05 +/- 5.54 0.146% * 0.0133% (0.14 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN GLU- 12 19.91 +/- 4.94 0.176% * 0.0097% (0.10 1.0 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLU- 12 25.24 +/- 7.02 0.166% * 0.0053% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 638 (7.71, 8.28, 120.11 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 0.716, residual support = 1.39: HN VAL 13 - HN GLU- 12 3.73 +/- 0.91 71.714% * 67.1981% (0.14 0.75 1.46) = 95.369% kept HN VAL 13 - HN GLN 16 6.92 +/- 1.64 22.473% * 8.6516% (0.69 0.02 0.02) = 3.848% kept HN VAL 13 - HN ASN 89 16.66 +/- 4.78 1.853% * 11.9449% (0.95 0.02 0.02) = 0.438% kept HN ALA 42 - HN ASN 89 17.26 +/- 4.05 1.403% * 6.5119% (0.52 0.02 0.02) = 0.181% kept HN ALA 42 - HN GLN 16 16.64 +/- 2.30 1.551% * 4.7165% (0.37 0.02 0.02) = 0.145% kept HN ALA 42 - HN GLU- 12 19.93 +/- 4.78 1.005% * 0.9769% (0.08 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 639 (8.41, 8.42, 119.97 ppm): 1 diagonal assignment: HN HIS+ 14 - HN HIS+ 14 (0.75) kept Peak 640 (1.79, 8.42, 119.97 ppm): 14 chemical-shift based assignments, quality = 0.808, support = 0.02, residual support = 0.02: HB3 HIS+ 7 - HN HIS+ 14 12.48 +/- 4.12 15.922% * 9.4784% (0.92 0.02 0.02) = 20.265% kept HG2 PRO 31 - HN HIS+ 14 13.79 +/- 2.17 9.087% * 9.1473% (0.89 0.02 0.02) = 11.162% kept HB3 GLU- 18 - HN HIS+ 14 11.33 +/- 1.70 16.022% * 5.0875% (0.50 0.02 0.02) = 10.946% kept HB3 LYS+ 108 - HN HIS+ 14 20.78 +/- 6.41 7.887% * 9.1473% (0.89 0.02 0.02) = 9.687% kept HB3 PRO 116 - HN HIS+ 14 18.60 +/- 5.54 7.397% * 8.9264% (0.87 0.02 0.02) = 8.866% kept HB3 LYS+ 117 - HN HIS+ 14 20.79 +/- 7.02 7.349% * 8.9264% (0.87 0.02 0.02) = 8.809% kept HB3 LYS+ 113 - HN HIS+ 14 20.67 +/- 7.03 6.523% * 9.3321% (0.91 0.02 0.02) = 8.174% kept HB2 LYS+ 117 - HN HIS+ 14 20.48 +/- 6.86 6.030% * 9.3321% (0.91 0.02 0.02) = 7.556% kept HB3 LYS+ 44 - HN HIS+ 14 18.85 +/- 2.89 3.754% * 8.0769% (0.79 0.02 0.02) = 4.071% kept HB3 ARG+ 53 - HN HIS+ 14 18.92 +/- 5.62 4.780% * 5.0875% (0.50 0.02 0.02) = 3.265% kept HB3 LYS+ 63 - HN HIS+ 14 22.82 +/- 3.47 1.880% * 9.6484% (0.94 0.02 0.02) = 2.435% kept HB2 GLU- 109 - HN HIS+ 14 19.53 +/- 4.93 4.737% * 3.6292% (0.35 0.02 0.02) = 2.308% kept HD3 LYS+ 72 - HN HIS+ 14 17.27 +/- 2.52 4.506% * 2.6886% (0.26 0.02 0.02) = 1.627% kept HD3 LYS+ 117 - HN HIS+ 14 21.87 +/- 6.62 4.127% * 1.4920% (0.15 0.02 0.02) = 0.827% kept Distance limit 4.17 A violated in 18 structures by 3.83 A, eliminated. Peak unassigned. Peak 641 (4.39, 8.42, 119.97 ppm): 14 chemical-shift based assignments, quality = 0.321, support = 2.09, residual support = 6.91: * O HA HIS+ 14 - HN HIS+ 14 2.75 +/- 0.12 75.141% * 98.0158% (0.32 10.0 2.09 6.91) = 99.966% kept HA THR 24 - HN HIS+ 14 15.79 +/- 7.73 4.586% * 0.1078% (0.35 1.0 0.02 0.02) = 0.007% HA2 GLY 26 - HN HIS+ 14 14.39 +/- 7.46 9.606% * 0.0503% (0.16 1.0 0.02 0.02) = 0.007% HA TRP 51 - HN HIS+ 14 18.44 +/- 6.08 1.001% * 0.2493% (0.82 1.0 0.02 0.02) = 0.003% HA SER 88 - HN HIS+ 14 15.60 +/- 4.47 0.864% * 0.2867% (0.94 1.0 0.02 0.02) = 0.003% HA ALA 37 - HN HIS+ 14 18.84 +/- 5.18 1.345% * 0.1743% (0.57 1.0 0.02 0.02) = 0.003% HA VAL 73 - HN HIS+ 14 15.05 +/- 2.87 0.673% * 0.2793% (0.91 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN HIS+ 14 14.12 +/- 3.66 0.830% * 0.2150% (0.70 1.0 0.02 0.02) = 0.002% HA CYS 121 - HN HIS+ 14 20.74 +/- 7.06 2.866% * 0.0443% (0.15 1.0 0.02 0.02) = 0.002% HB3 HIS+ 4 - HN HIS+ 14 15.42 +/- 5.16 1.419% * 0.0717% (0.23 1.0 0.02 0.02) = 0.001% HA THR 38 - HN HIS+ 14 18.03 +/- 4.05 0.564% * 0.1181% (0.39 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN HIS+ 14 19.36 +/- 4.52 0.341% * 0.1859% (0.61 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN HIS+ 14 19.95 +/- 3.92 0.284% * 0.1512% (0.50 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN HIS+ 14 17.23 +/- 3.52 0.480% * 0.0503% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 642 (4.79, 8.42, 119.97 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 2.83, residual support = 13.7: HA ASN 15 - HN HIS+ 14 4.22 +/- 0.23 67.372% * 97.4131% (0.79 2.83 13.69) = 99.752% kept HA PRO 116 - HN HIS+ 14 19.00 +/- 5.87 9.575% * 0.7139% (0.82 0.02 0.02) = 0.104% kept HA ASP- 115 - HN HIS+ 14 20.15 +/- 6.03 6.084% * 0.5977% (0.68 0.02 0.02) = 0.055% HA GLU- 107 - HN HIS+ 14 19.27 +/- 6.75 11.105% * 0.2540% (0.29 0.02 0.02) = 0.043% HA LYS+ 113 - HN HIS+ 14 20.61 +/- 6.36 2.960% * 0.8158% (0.93 0.02 0.02) = 0.037% HA ASN 89 - HN HIS+ 14 14.12 +/- 3.66 2.904% * 0.2055% (0.23 0.02 0.02) = 0.009% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 643 (4.69, 8.42, 119.97 ppm): 6 chemical-shift based assignments, quality = 0.886, support = 0.707, residual support = 0.677: HA GLN 16 - HN HIS+ 14 4.91 +/- 0.68 57.633% * 92.2127% (0.89 0.72 0.69) = 98.683% kept HA ASN 119 - HN HIS+ 14 20.15 +/- 7.56 21.591% * 2.2724% (0.79 0.02 0.02) = 0.911% kept HA2 GLY 30 - HN HIS+ 14 13.53 +/- 3.92 13.181% * 0.9280% (0.32 0.02 0.02) = 0.227% kept HA ASN 89 - HN HIS+ 14 14.12 +/- 3.66 3.966% * 0.9571% (0.33 0.02 0.02) = 0.070% HA THR 61 - HN HIS+ 14 19.40 +/- 3.39 1.281% * 2.5114% (0.87 0.02 0.02) = 0.060% HA TYR 83 - HN HIS+ 14 18.63 +/- 4.21 2.347% * 1.1185% (0.39 0.02 0.02) = 0.049% Distance limit 4.80 A violated in 0 structures by 0.10 A, kept. Peak 644 (4.21, 8.42, 119.97 ppm): 17 chemical-shift based assignments, quality = 0.932, support = 3.23, residual support = 6.89: * O HB3 HIS+ 14 - HN HIS+ 14 3.60 +/- 0.29 56.347% * 98.0171% (0.93 10.0 3.24 6.91) = 99.689% kept HA GLU- 12 - HN HIS+ 14 6.03 +/- 0.78 13.944% * 1.0826% (0.87 1.0 0.24 0.02) = 0.272% kept HA ALA 11 - HN HIS+ 14 8.10 +/- 1.49 12.163% * 0.0987% (0.94 1.0 0.02 0.02) = 0.022% HA GLU- 18 - HN HIS+ 14 10.45 +/- 1.69 3.246% * 0.0481% (0.46 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN HIS+ 14 14.12 +/- 3.66 1.470% * 0.0929% (0.88 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN HIS+ 14 19.27 +/- 5.33 1.352% * 0.0887% (0.84 1.0 0.02 0.02) = 0.002% HA HIS+ 8 - HN HIS+ 14 12.13 +/- 3.38 4.314% * 0.0275% (0.26 1.0 0.02 0.02) = 0.002% HA GLU- 109 - HN HIS+ 14 19.53 +/- 5.28 1.168% * 0.0954% (0.91 1.0 0.02 0.02) = 0.002% HA LYS+ 110 - HN HIS+ 14 20.03 +/- 4.98 0.700% * 0.0858% (0.82 1.0 0.02 0.02) = 0.001% HA SER 49 - HN HIS+ 14 18.93 +/- 5.20 1.048% * 0.0443% (0.42 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN HIS+ 14 18.77 +/- 2.77 0.529% * 0.0826% (0.79 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN HIS+ 14 21.44 +/- 4.28 0.523% * 0.0756% (0.72 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN HIS+ 14 15.05 +/- 2.87 1.119% * 0.0301% (0.29 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN HIS+ 14 20.04 +/- 5.53 0.772% * 0.0371% (0.35 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN HIS+ 14 22.30 +/- 3.81 0.333% * 0.0481% (0.46 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 14 18.09 +/- 2.86 0.601% * 0.0208% (0.20 1.0 0.02 0.02) = 0.000% HA MET 126 - HN HIS+ 14 24.43 +/- 7.66 0.371% * 0.0247% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 645 (3.83, 8.42, 119.97 ppm): 10 chemical-shift based assignments, quality = 0.941, support = 1.0, residual support = 1.58: * O HA VAL 13 - HN HIS+ 14 3.02 +/- 0.53 84.848% * 98.9777% (0.94 10.0 1.00 1.58) = 99.973% kept HA2 GLY 92 - HN HIS+ 14 16.31 +/- 4.72 6.251% * 0.1910% (0.91 1.0 0.02 0.02) = 0.014% HD3 PRO 116 - HN HIS+ 14 18.80 +/- 5.33 2.500% * 0.1653% (0.79 1.0 0.02 0.02) = 0.005% HA ASN 89 - HN HIS+ 14 14.12 +/- 3.66 1.489% * 0.1735% (0.82 1.0 0.02 0.02) = 0.003% HA ILE 48 - HN HIS+ 14 17.24 +/- 3.93 0.803% * 0.1157% (0.55 1.0 0.02 0.02) = 0.001% HD3 PRO 86 - HN HIS+ 14 16.93 +/- 3.91 0.990% * 0.0814% (0.39 1.0 0.02 0.02) = 0.001% HD3 PRO 112 - HN HIS+ 14 20.14 +/- 5.44 1.394% * 0.0441% (0.21 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN HIS+ 14 18.09 +/- 2.86 0.637% * 0.0956% (0.45 1.0 0.02 0.02) = 0.001% HA GLU- 45 - HN HIS+ 14 18.99 +/- 3.61 0.603% * 0.0814% (0.39 1.0 0.02 0.02) = 0.001% HB3 SER 41 - HN HIS+ 14 19.99 +/- 2.76 0.484% * 0.0743% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 646 (8.12, 8.42, 119.97 ppm): 6 chemical-shift based assignments, quality = 0.709, support = 0.02, residual support = 0.02: HN GLY 26 - HN HIS+ 14 14.60 +/- 7.73 25.134% * 29.1943% (0.91 0.02 0.02) = 39.643% kept HN SER 88 - HN HIS+ 14 16.33 +/- 4.18 15.776% * 25.2677% (0.79 0.02 0.02) = 21.536% kept HN GLY 2 - HN HIS+ 14 16.01 +/- 6.82 18.201% * 17.1267% (0.53 0.02 0.02) = 16.841% kept HN HIS+ 3 - HN HIS+ 14 15.15 +/- 6.06 15.455% * 17.1267% (0.53 0.02 0.02) = 14.301% kept HN VAL 122 - HN HIS+ 14 21.15 +/- 6.83 14.729% * 5.2979% (0.16 0.02 0.02) = 4.216% kept HN SER 77 - HN HIS+ 14 18.93 +/- 4.19 10.706% * 5.9866% (0.19 0.02 0.02) = 3.463% kept Distance limit 4.53 A violated in 15 structures by 4.07 A, eliminated. Peak unassigned. Peak 649 (8.06, 8.06, 119.92 ppm): 1 diagonal assignment: * HN ASN 15 - HN ASN 15 (0.93) kept Peak 650 (4.79, 8.06, 119.92 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 3.29, residual support = 20.8: * O HA ASN 15 - HN ASN 15 2.76 +/- 0.18 86.957% * 99.6153% (0.75 10.0 3.29 20.80) = 99.989% kept HA ASP- 115 - HN ASN 15 19.84 +/- 5.72 5.191% * 0.0855% (0.65 1.0 0.02 0.02) = 0.005% HA LYS+ 113 - HN ASN 15 20.17 +/- 6.13 1.971% * 0.1219% (0.92 1.0 0.02 0.02) = 0.003% HA GLU- 107 - HN ASN 15 18.90 +/- 6.01 3.553% * 0.0424% (0.32 1.0 0.02 0.02) = 0.002% HA PRO 116 - HN ASN 15 18.73 +/- 5.33 1.226% * 0.1039% (0.79 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ASN 15 13.46 +/- 3.55 1.103% * 0.0309% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 651 (2.01, 8.06, 119.92 ppm): 15 chemical-shift based assignments, quality = 0.938, support = 2.55, residual support = 13.7: * HB2 HIS+ 14 - HN ASN 15 3.59 +/- 0.62 65.669% * 93.4538% (0.94 2.56 13.69) = 99.739% kept HB VAL 105 - HN ASN 15 15.44 +/- 3.89 4.111% * 0.7294% (0.94 0.02 0.02) = 0.049% HB2 PRO 112 - HN ASN 15 19.64 +/- 5.78 5.592% * 0.5308% (0.68 0.02 0.02) = 0.048% HB2 GLU- 18 - HN ASN 15 10.88 +/- 1.33 3.506% * 0.7166% (0.92 0.02 0.25) = 0.041% HB3 PRO 112 - HN ASN 15 19.63 +/- 5.55 2.388% * 0.5854% (0.75 0.02 0.02) = 0.023% HB3 PRO 31 - HN ASN 15 12.59 +/- 1.91 2.927% * 0.4434% (0.57 0.02 0.02) = 0.021% HB3 GLU- 107 - HN ASN 15 19.35 +/- 5.86 4.805% * 0.1823% (0.23 0.02 0.02) = 0.014% HB3 GLU- 75 - HN ASN 15 15.46 +/- 4.39 3.413% * 0.2266% (0.29 0.02 0.02) = 0.013% HG2 PRO 116 - HN ASN 15 18.00 +/- 5.08 1.154% * 0.6106% (0.79 0.02 0.02) = 0.011% HG2 PRO 86 - HN ASN 15 17.37 +/- 3.67 0.900% * 0.7246% (0.93 0.02 0.02) = 0.011% HB2 LYS+ 44 - HN ASN 15 17.95 +/- 3.36 1.207% * 0.4434% (0.57 0.02 0.02) = 0.009% HB2 LYS+ 108 - HN ASN 15 19.91 +/- 5.77 1.942% * 0.2744% (0.35 0.02 0.02) = 0.009% HG2 GLU- 64 - HN ASN 15 21.34 +/- 4.36 0.695% * 0.6915% (0.89 0.02 0.02) = 0.008% HB3 GLU- 45 - HN ASN 15 19.18 +/- 3.90 0.687% * 0.2744% (0.35 0.02 0.02) = 0.003% HB3 LYS+ 110 - HN ASN 15 18.86 +/- 4.99 1.006% * 0.1128% (0.15 0.02 0.02) = 0.002% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 652 (4.21, 8.06, 119.92 ppm): 17 chemical-shift based assignments, quality = 0.935, support = 2.91, residual support = 13.5: * HB3 HIS+ 14 - HN ASN 15 3.36 +/- 0.66 60.761% * 87.3425% (0.94 2.94 13.69) = 98.579% kept HA GLU- 12 - HN ASN 15 7.50 +/- 0.91 8.763% * 7.4765% (0.79 0.30 0.02) = 1.217% kept HA ALA 11 - HN ASN 15 9.17 +/- 1.78 9.230% * 0.5739% (0.91 0.02 0.02) = 0.098% HA ASN 89 - HN ASN 15 13.46 +/- 3.55 1.815% * 0.5598% (0.89 0.02 0.02) = 0.019% HA GLU- 18 - HN ASN 15 9.74 +/- 1.51 4.203% * 0.2232% (0.35 0.02 0.25) = 0.017% HA HIS+ 8 - HN ASN 15 12.65 +/- 3.87 6.274% * 0.1177% (0.19 0.02 0.02) = 0.014% HA GLU- 109 - HN ASN 15 18.99 +/- 4.80 1.160% * 0.5934% (0.94 0.02 0.02) = 0.013% HB3 SER 49 - HN ASN 15 18.54 +/- 5.61 1.243% * 0.4762% (0.75 0.02 0.02) = 0.011% HA LYS+ 110 - HN ASN 15 19.37 +/- 4.64 0.684% * 0.4545% (0.72 0.02 0.02) = 0.006% HA ASP- 82 - HN ASN 15 20.96 +/- 4.25 0.479% * 0.5159% (0.82 0.02 0.02) = 0.005% HA ALA 42 - HN ASN 15 18.27 +/- 2.90 0.552% * 0.4318% (0.68 0.02 0.02) = 0.004% HA SER 49 - HN ASN 15 18.12 +/- 5.64 1.146% * 0.2029% (0.32 0.02 0.02) = 0.004% HA VAL 73 - HN ASN 15 14.54 +/- 2.78 1.271% * 0.1728% (0.27 0.02 0.02) = 0.004% HA GLU- 64 - HN ASN 15 21.45 +/- 3.89 0.424% * 0.3607% (0.57 0.02 0.02) = 0.003% HA GLU- 54 - HN ASN 15 19.50 +/- 5.72 0.850% * 0.1653% (0.26 0.02 0.02) = 0.003% HA LYS+ 44 - HN ASN 15 17.43 +/- 3.07 0.767% * 0.1301% (0.21 0.02 0.02) = 0.002% HA MET 126 - HN ASN 15 24.10 +/- 7.56 0.377% * 0.2029% (0.32 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 653 (4.44, 8.06, 119.92 ppm): 13 chemical-shift based assignments, quality = 0.29, support = 2.73, residual support = 13.7: * O HA HIS+ 14 - HN ASN 15 3.42 +/- 0.29 63.839% * 97.9627% (0.29 10.0 2.73 13.69) = 99.911% kept HB THR 24 - HN ASN 15 15.79 +/- 8.01 3.589% * 0.3111% (0.92 1.0 0.02 0.98) = 0.018% HA VAL 99 - HN ASN 15 14.53 +/- 5.84 5.973% * 0.1797% (0.53 1.0 0.02 0.02) = 0.017% HA THR 24 - HN ASN 15 15.16 +/- 7.95 6.882% * 0.0882% (0.26 1.0 0.02 0.98) = 0.010% HA CYS 121 - HN ASN 15 20.48 +/- 7.01 3.338% * 0.1797% (0.53 1.0 0.02 0.02) = 0.010% HA LYS+ 111 - HN ASN 15 20.60 +/- 5.01 1.480% * 0.3063% (0.91 1.0 0.02 0.02) = 0.007% HA ILE 100 - HN ASN 15 13.66 +/- 5.21 5.343% * 0.0707% (0.21 1.0 0.02 0.02) = 0.006% HA ASN 89 - HN ASN 15 13.46 +/- 3.55 1.603% * 0.2186% (0.65 1.0 0.02 0.02) = 0.006% HA VAL 73 - HN ASN 15 14.54 +/- 2.78 1.171% * 0.2507% (0.74 1.0 0.02 0.02) = 0.005% HA ILE 101 - HN ASN 15 13.67 +/- 3.81 3.179% * 0.0791% (0.23 1.0 0.02 0.02) = 0.004% HA GLU- 50 - HN ASN 15 17.58 +/- 6.73 1.604% * 0.1305% (0.39 1.0 0.02 0.02) = 0.003% HA LYS+ 66 - HN ASN 15 16.39 +/- 3.38 1.035% * 0.1670% (0.49 1.0 0.02 0.02) = 0.003% HA PRO 86 - HN ASN 15 18.36 +/- 4.56 0.963% * 0.0556% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. 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 = 0.977, support = 3.09, residual support = 18.3: * QG1 VAL 80 - HN VAL 80 2.51 +/- 0.60 74.517% * 86.7404% (0.98 3.10 18.42) = 99.450% kept QG1 VAL 122 - HN VAL 80 12.35 +/- 5.47 3.448% * 3.4091% (0.95 0.13 0.02) = 0.181% kept QD1 LEU 90 - HN VAL 80 13.09 +/- 3.12 2.370% * 4.1957% (0.22 0.67 0.46) = 0.153% kept QG2 VAL 122 - HN VAL 80 12.58 +/- 5.45 4.191% * 1.8585% (0.52 0.13 0.02) = 0.120% kept QG2 VAL 105 - HN VAL 80 11.67 +/- 3.73 8.083% * 0.4478% (0.78 0.02 0.02) = 0.056% QG2 VAL 125 - HN VAL 80 15.16 +/- 5.05 1.389% * 0.4671% (0.82 0.02 0.02) = 0.010% QG1 VAL 40 - HN VAL 80 19.68 +/- 4.46 0.962% * 0.4478% (0.78 0.02 0.02) = 0.007% HG LEU 74 - HN VAL 80 11.52 +/- 1.27 1.363% * 0.2967% (0.52 0.02 0.17) = 0.006% QG2 VAL 87 - HN VAL 80 13.75 +/- 1.38 0.717% * 0.3618% (0.63 0.02 0.02) = 0.004% QD1 LEU 67 - HN VAL 80 17.73 +/- 4.03 0.548% * 0.3841% (0.67 0.02 0.02) = 0.003% QG1 VAL 47 - HN VAL 80 18.41 +/- 4.04 0.451% * 0.4274% (0.75 0.02 0.02) = 0.003% QG2 VAL 47 - HN VAL 80 18.53 +/- 3.67 0.368% * 0.4851% (0.85 0.02 0.02) = 0.003% HG13 ILE 68 - HN VAL 80 17.98 +/- 3.11 0.478% * 0.3392% (0.59 0.02 0.02) = 0.002% QG2 ILE 100 - HN VAL 80 12.94 +/- 2.99 1.116% * 0.1394% (0.24 0.02 0.02) = 0.002% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 657 (8.58, 8.59, 119.88 ppm): 1 diagonal assignment: * HN VAL 80 - HN VAL 80 (0.93) kept Peak 658 (5.35, 8.59, 119.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 659 (2.25, 8.59, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.971, support = 3.46, residual support = 18.4: * O HB VAL 80 - HN VAL 80 2.80 +/- 0.56 89.626% * 99.6554% (0.97 10.0 3.46 18.42) = 99.994% kept HG3 GLU- 75 - HN VAL 80 8.84 +/- 2.08 6.582% * 0.0569% (0.55 1.0 0.02 0.02) = 0.004% HG3 MET 118 - HN VAL 80 16.59 +/- 5.44 1.886% * 0.0251% (0.24 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HN VAL 80 24.92 +/- 5.82 0.326% * 0.0872% (0.85 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 80 21.81 +/- 4.44 0.489% * 0.0416% (0.41 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HN VAL 80 26.27 +/- 4.25 0.220% * 0.0840% (0.82 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 80 26.51 +/- 5.19 0.283% * 0.0343% (0.33 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN VAL 80 17.99 +/- 3.70 0.588% * 0.0155% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.951, support = 0.972, residual support = 0.312: HA SER 77 - HN VAL 80 6.71 +/- 1.34 26.053% * 45.7336% (0.95 1.26 0.41) = 47.635% kept HA ASN 76 - HN VAL 80 7.53 +/- 3.11 28.856% * 27.2321% (0.95 0.75 0.25) = 31.415% kept HA CYS 123 - HN VAL 80 14.01 +/- 7.57 20.850% * 24.7661% (0.98 0.66 0.19) = 20.643% kept HA VAL 73 - HN VAL 80 10.87 +/- 2.61 13.680% * 0.3472% (0.45 0.02 0.02) = 0.190% kept HA ASN 89 - HN VAL 80 13.72 +/- 2.47 2.883% * 0.4605% (0.60 0.02 0.02) = 0.053% HA ALA 103 - HN VAL 80 14.49 +/- 2.93 4.160% * 0.1876% (0.24 0.02 0.02) = 0.031% HA PRO 86 - HN VAL 80 13.02 +/- 1.22 2.006% * 0.1318% (0.17 0.02 0.02) = 0.011% HA LYS+ 55 - HN VAL 80 23.84 +/- 4.96 0.476% * 0.4868% (0.63 0.02 0.02) = 0.009% HB THR 46 - HN VAL 80 23.74 +/- 4.79 0.441% * 0.4868% (0.63 0.02 0.02) = 0.009% HA LYS+ 32 - HN VAL 80 20.91 +/- 2.63 0.597% * 0.1675% (0.22 0.02 0.02) = 0.004% Distance limit 4.02 A violated in 0 structures by 0.46 A, kept. Peak 661 (3.43, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.408, support = 3.24, residual support = 16.9: O HA VAL 80 - HN VAL 80 2.79 +/- 0.12 62.049% * 80.8555% (0.33 10.0 3.46 18.42) = 88.517% kept * HB THR 79 - HN VAL 80 3.49 +/- 0.48 35.420% * 18.3631% (0.98 1.0 1.55 5.50) = 11.475% kept HB2 SER 69 - HN VAL 80 18.29 +/- 5.12 1.215% * 0.2365% (0.98 1.0 0.02 0.02) = 0.005% HA ASN 89 - HN VAL 80 13.72 +/- 2.47 0.735% * 0.0867% (0.36 1.0 0.02 0.02) = 0.001% HA VAL 62 - HN VAL 80 23.28 +/- 5.11 0.239% * 0.1980% (0.82 1.0 0.02 0.02) = 0.001% HA THR 39 - HN VAL 80 24.21 +/- 4.77 0.167% * 0.2188% (0.90 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN VAL 80 21.83 +/- 3.99 0.176% * 0.0414% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.57 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 = 2.68, residual support = 5.49: * QG2 THR 79 - HN VAL 80 3.97 +/- 0.52 88.430% * 98.1521% (0.93 2.68 5.50) = 99.911% kept QG2 THR 95 - HN VAL 80 13.29 +/- 3.45 6.183% * 0.6471% (0.82 0.02 0.02) = 0.046% HG LEU 74 - HN VAL 80 11.52 +/- 1.27 4.320% * 0.7622% (0.96 0.02 0.17) = 0.038% QG2 THR 61 - HN VAL 80 20.25 +/- 4.32 1.067% * 0.4386% (0.55 0.02 0.02) = 0.005% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 663 (8.24, 8.59, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 4.52, residual support = 15.7: * T HN LYS+ 81 - HN VAL 80 2.66 +/- 0.27 84.919% * 98.7181% (0.98 10.00 4.52 15.72) = 99.960% kept T HN THR 106 - HN VAL 80 13.32 +/- 4.91 4.763% * 0.5988% (0.59 10.00 0.02 0.02) = 0.034% HN VAL 105 - HN VAL 80 13.36 +/- 4.12 5.071% * 0.0337% (0.33 1.00 0.02 0.02) = 0.002% HN LEU 67 - HN VAL 80 19.92 +/- 5.05 0.826% * 0.0987% (0.98 1.00 0.02 0.02) = 0.001% HN MET 118 - HN VAL 80 16.13 +/- 4.32 0.809% * 0.0985% (0.98 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN VAL 80 13.22 +/- 3.65 1.638% * 0.0371% (0.37 1.00 0.02 0.02) = 0.001% HN GLY 58 - HN VAL 80 22.73 +/- 4.52 0.234% * 0.0968% (0.96 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN VAL 80 17.69 +/- 2.63 0.415% * 0.0519% (0.52 1.00 0.02 0.02) = 0.000% HN SER 49 - HN VAL 80 22.73 +/- 4.34 0.218% * 0.0885% (0.88 1.00 0.02 0.02) = 0.000% HN GLU- 12 - HN VAL 80 25.00 +/- 3.60 0.131% * 0.0968% (0.96 1.00 0.02 0.02) = 0.000% HN GLN 16 - HN VAL 80 19.99 +/- 3.25 0.275% * 0.0246% (0.24 1.00 0.02 0.02) = 0.000% HN HIS+ 7 - HN VAL 80 26.55 +/- 6.24 0.323% * 0.0173% (0.17 1.00 0.02 0.02) = 0.000% HN GLU- 45 - HN VAL 80 22.76 +/- 3.82 0.221% * 0.0173% (0.17 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN VAL 80 25.70 +/- 3.81 0.156% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.79, 8.80, 119.98 ppm): 1 diagonal assignment: * HN SER 69 - HN SER 69 (0.71) kept Peak 665 (4.96, 8.80, 119.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 666 (0.67, 8.80, 119.98 ppm): 7 chemical-shift based assignments, quality = 0.438, support = 0.433, residual support = 0.163: HG12 ILE 19 - HN SER 69 5.46 +/- 2.52 20.917% * 42.8545% (0.51 0.51 0.14) = 42.493% kept QD1 ILE 19 - HN SER 69 4.43 +/- 1.98 28.684% * 17.3432% (0.42 0.25 0.14) = 23.582% kept QG2 VAL 94 - HN SER 69 6.20 +/- 2.75 21.714% * 19.1740% (0.48 0.24 0.02) = 19.736% kept HG LEU 67 - HN SER 69 6.78 +/- 1.34 15.766% * 17.4518% (0.13 0.82 0.51) = 13.043% kept QG1 VAL 62 - HN SER 69 9.62 +/- 2.68 9.415% * 2.4274% (0.75 0.02 0.02) = 1.083% kept HB2 LEU 9 - HN SER 69 16.47 +/- 5.94 1.936% * 0.3745% (0.12 0.02 0.02) = 0.034% HG2 PRO 59 - HN SER 69 15.30 +/- 3.31 1.568% * 0.3745% (0.12 0.02 0.02) = 0.028% Reference assignment not found: QG1 VAL 62 - HN VAL 62 Distance limit 4.09 A violated in 0 structures by 0.07 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 667 (3.70, 8.80, 119.98 ppm): 6 chemical-shift based assignments, quality = 0.562, support = 0.153, residual support = 0.02: HA ASN 89 - HN SER 69 10.78 +/- 2.77 31.344% * 68.9961% (0.54 0.18 0.02) = 81.267% kept HA ILE 48 - HN SER 69 11.28 +/- 2.18 27.847% * 10.3108% (0.74 0.02 0.02) = 10.790% kept HB2 HIS+ 4 - HN SER 69 18.34 +/- 4.92 11.064% * 10.3814% (0.75 0.02 0.02) = 4.316% kept HA LYS+ 81 - HN SER 69 18.55 +/- 4.04 11.771% * 3.2042% (0.23 0.02 0.02) = 1.417% kept HD2 PRO 52 - HN SER 69 18.03 +/- 2.62 7.298% * 5.0531% (0.36 0.02 0.02) = 1.386% kept HA SER 27 - HN SER 69 16.15 +/- 2.25 10.676% * 2.0545% (0.15 0.02 0.02) = 0.824% kept Distance limit 4.57 A violated in 19 structures by 4.09 A, eliminated. Peak unassigned. Peak 668 (0.91, 8.80, 119.98 ppm): 12 chemical-shift based assignments, quality = 0.653, support = 2.91, residual support = 6.1: * HG13 ILE 68 - HN SER 69 4.27 +/- 0.70 33.575% * 53.3207% (0.67 3.33 7.41) = 80.963% kept QD1 LEU 67 - HN SER 69 6.04 +/- 1.01 14.538% * 16.8219% (0.62 1.13 0.51) = 11.060% kept HG LEU 74 - HN SER 69 9.44 +/- 1.82 4.276% * 20.0779% (0.44 1.89 1.03) = 3.882% kept QG2 VAL 73 - HN SER 69 8.68 +/- 2.04 10.330% * 7.7689% (0.65 0.50 0.02) = 3.629% kept QD1 LEU 17 - HN SER 69 9.60 +/- 2.29 6.994% * 0.5574% (0.25 0.09 0.02) = 0.176% kept QG1 VAL 47 - HN SER 69 9.11 +/- 2.85 8.291% * 0.2732% (0.57 0.02 0.02) = 0.102% kept QG2 VAL 99 - HN SER 69 10.04 +/- 2.65 4.103% * 0.2986% (0.62 0.02 0.02) = 0.055% QG2 VAL 87 - HN SER 69 13.13 +/- 3.37 2.868% * 0.3101% (0.65 0.02 0.02) = 0.040% QG2 VAL 105 - HN SER 69 10.31 +/- 1.76 3.081% * 0.2596% (0.54 0.02 0.02) = 0.036% QG1 VAL 80 - HN SER 69 13.84 +/- 3.58 4.500% * 0.1219% (0.25 0.02 0.02) = 0.025% QG1 VAL 122 - HN SER 69 14.70 +/- 5.83 5.106% * 0.0796% (0.17 0.02 0.02) = 0.018% QG1 VAL 105 - HN SER 69 11.25 +/- 2.10 2.339% * 0.1103% (0.23 0.02 0.02) = 0.012% Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 669 (7.95, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.72, support = 0.239, residual support = 0.415: T HN LYS+ 72 - HN SER 69 5.34 +/- 0.87 100.000% *100.0000% (0.72 10.00 0.24 0.42) = 100.000% kept Distance limit 4.88 A violated in 2 structures by 0.64 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 670 (3.50, 8.80, 119.98 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 2.21, residual support = 2.4: * O HB3 SER 69 - HN SER 69 3.13 +/- 0.42 83.359% * 95.9742% (0.75 10.0 2.21 2.41) = 99.627% kept HA1 GLY 30 - HN SER 69 8.62 +/- 2.01 7.667% * 3.5930% (0.65 1.0 0.86 0.02) = 0.343% kept HA ASN 89 - HN SER 69 10.78 +/- 2.77 5.860% * 0.3953% (0.34 1.0 0.18 0.02) = 0.029% HA ILE 48 - HN SER 69 11.28 +/- 2.18 3.113% * 0.0374% (0.29 1.0 0.02 0.02) = 0.001% Distance limit 4.80 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 = 0.744, support = 2.45, residual support = 6.37: * QG2 ILE 68 - HN SER 69 2.96 +/- 0.74 66.190% * 49.3397% (0.75 2.45 7.41) = 83.678% kept QD2 LEU 74 - HN SER 69 7.40 +/- 2.50 12.417% * 49.7705% (0.74 2.48 1.03) = 15.835% kept QD2 LEU 43 - HN SER 69 5.34 +/- 1.31 21.393% * 0.8898% (0.31 0.11 0.12) = 0.488% kept Distance limit 4.88 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): 14 chemical-shift based assignments, quality = 0.76, support = 3.9, residual support = 19.6: * O HB3 LYS+ 63 - HN LYS+ 63 2.88 +/- 0.49 83.826% * 98.2342% (0.76 10.0 3.90 19.57) = 99.929% kept HB3 LYS+ 44 - HN LYS+ 63 8.96 +/- 2.88 6.122% * 0.7852% (0.37 1.0 0.33 0.02) = 0.058% HG2 PRO 31 - HN LYS+ 63 12.00 +/- 3.20 4.083% * 0.1153% (0.89 1.0 0.02 0.02) = 0.006% HB3 ARG+ 53 - HN LYS+ 63 14.90 +/- 3.94 1.900% * 0.1216% (0.94 1.0 0.02 0.02) = 0.003% HB3 GLU- 18 - HN LYS+ 63 18.18 +/- 4.19 0.983% * 0.1216% (0.94 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN LYS+ 63 21.16 +/- 3.81 0.349% * 0.1187% (0.92 1.0 0.02 0.02) = 0.001% HB3 HIS+ 7 - HN LYS+ 63 22.43 +/- 5.41 0.389% * 0.0780% (0.60 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 63 25.52 +/- 4.55 0.365% * 0.0676% (0.52 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN LYS+ 63 21.79 +/- 5.23 0.461% * 0.0482% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 63 18.55 +/- 2.29 0.458% * 0.0438% (0.34 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN LYS+ 63 23.60 +/- 4.57 0.275% * 0.0728% (0.56 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LYS+ 63 22.35 +/- 4.62 0.273% * 0.0728% (0.56 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 63 22.37 +/- 4.68 0.271% * 0.0626% (0.48 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 63 23.31 +/- 4.00 0.245% * 0.0576% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.69, residual support = 19.5: * O HA LYS+ 63 - HN LYS+ 63 2.69 +/- 0.15 86.964% * 95.7731% (1.00 10.0 3.70 19.57) = 99.819% kept HA LYS+ 44 - HN LYS+ 63 8.90 +/- 1.83 3.633% * 3.9851% (0.78 1.0 1.06 0.02) = 0.174% kept HB2 SER 49 - HN LYS+ 63 10.11 +/- 2.33 7.471% * 0.0695% (0.72 1.0 0.02 0.02) = 0.006% HA ASN 89 - HN LYS+ 63 18.21 +/- 3.16 0.734% * 0.0957% (0.99 1.0 0.02 0.02) = 0.001% HA ALA 70 - HN LYS+ 63 16.43 +/- 2.03 0.511% * 0.0394% (0.41 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN LYS+ 63 22.78 +/- 4.85 0.373% * 0.0224% (0.23 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 63 19.87 +/- 3.26 0.315% * 0.0148% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 677 (7.39, 7.83, 119.35 ppm): 3 chemical-shift based assignments, quality = 0.918, support = 3.17, residual support = 11.9: * T HN GLU- 64 - HN LYS+ 63 3.00 +/- 0.81 93.244% * 99.9516% (0.92 10.00 3.17 11.87) = 99.998% kept HE22 GLN 102 - HN LYS+ 63 16.20 +/- 5.53 5.185% * 0.0214% (0.20 1.00 0.02 0.02) = 0.001% HE ARG+ 53 - HN LYS+ 63 16.19 +/- 4.26 1.571% * 0.0270% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.02 A, kept. Peak 678 (0.95, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.958, support = 4.5, residual support = 26.4: QG2 VAL 62 - HN LYS+ 63 3.01 +/- 0.66 50.228% * 61.6348% (0.94 5.25 29.72) = 67.406% kept * HG3 LYS+ 63 - HN LYS+ 63 3.55 +/- 1.17 41.079% * 36.3898% (1.00 2.93 19.57) = 32.548% kept QG2 ILE 29 - HN LYS+ 63 9.95 +/- 2.89 3.157% * 0.2432% (0.98 0.02 0.02) = 0.017% HG12 ILE 29 - HN LYS+ 63 12.36 +/- 3.34 2.219% * 0.2290% (0.92 0.02 0.02) = 0.011% HG LEU 74 - HN LYS+ 63 16.15 +/- 3.22 0.500% * 0.8673% (0.70 0.10 0.02) = 0.009% HG12 ILE 68 - HN LYS+ 63 12.56 +/- 1.31 0.820% * 0.2432% (0.98 0.02 0.02) = 0.004% QG1 VAL 105 - HN LYS+ 63 17.24 +/- 3.43 0.417% * 0.1605% (0.64 0.02 0.02) = 0.001% QD1 LEU 17 - HN LYS+ 63 16.21 +/- 3.38 0.403% * 0.1505% (0.60 0.02 0.02) = 0.001% QG2 VAL 99 - HN LYS+ 63 14.13 +/- 2.50 0.726% * 0.0434% (0.17 0.02 0.02) = 0.001% QG2 VAL 73 - HN LYS+ 63 16.65 +/- 3.19 0.450% * 0.0383% (0.15 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.36, 7.83, 119.35 ppm): 15 chemical-shift based assignments, quality = 0.584, support = 3.86, residual support = 6.29: HB THR 61 - HN LYS+ 63 3.95 +/- 0.44 60.837% * 66.8193% (0.60 4.07 7.05) = 88.342% kept HA LYS+ 60 - HN LYS+ 63 6.36 +/- 0.97 18.806% * 28.1441% (0.45 2.32 0.52) = 11.502% kept HA HIS+ 3 - HN LYS+ 63 20.98 +/- 7.62 3.398% * 0.5225% (0.96 0.02 0.02) = 0.039% HA2 GLY 26 - HN LYS+ 63 16.21 +/- 3.87 1.536% * 0.4697% (0.86 0.02 0.02) = 0.016% HA1 GLY 26 - HN LYS+ 63 16.52 +/- 3.57 1.333% * 0.5402% (0.99 0.02 0.02) = 0.016% HA VAL 73 - HN LYS+ 63 18.27 +/- 3.24 1.326% * 0.5376% (0.99 0.02 0.02) = 0.015% HA ASN 57 - HN LYS+ 63 11.95 +/- 2.93 3.659% * 0.1847% (0.34 0.02 0.02) = 0.015% HB3 HIS+ 4 - HN LYS+ 63 20.17 +/- 7.44 1.289% * 0.4138% (0.76 0.02 0.02) = 0.012% HA MET 1 - HN LYS+ 63 22.87 +/- 8.57 0.865% * 0.5367% (0.99 0.02 0.02) = 0.010% HA ASN 89 - HN LYS+ 63 18.21 +/- 3.16 0.869% * 0.4298% (0.79 0.02 0.02) = 0.008% HA THR 38 - HN LYS+ 63 16.37 +/- 2.12 1.097% * 0.3065% (0.56 0.02 0.02) = 0.007% HA TRP 51 - HN LYS+ 63 13.15 +/- 2.84 3.188% * 0.0948% (0.17 0.02 0.02) = 0.007% HA LYS+ 117 - HN LYS+ 63 22.22 +/- 4.40 0.455% * 0.5122% (0.94 0.02 0.02) = 0.005% HA VAL 94 - HN LYS+ 63 19.38 +/- 2.58 0.592% * 0.2849% (0.52 0.02 0.02) = 0.004% HA ALA 37 - HN LYS+ 63 18.52 +/- 2.64 0.750% * 0.2032% (0.37 0.02 0.02) = 0.003% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 680 (2.04, 7.83, 119.35 ppm): 17 chemical-shift based assignments, quality = 0.879, support = 4.91, residual support = 26.9: * HB VAL 62 - HN LYS+ 63 4.14 +/- 0.44 33.989% * 73.3886% (0.94 5.41 29.72) = 87.608% kept HG2 GLU- 64 - HN LYS+ 63 4.54 +/- 0.85 28.872% * 7.1619% (0.25 2.00 11.87) = 7.263% kept HB2 GLU- 45 - HN LYS+ 63 8.65 +/- 3.39 9.639% * 7.3006% (0.72 0.70 0.02) = 2.472% kept HB3 GLU- 45 - HN LYS+ 63 8.25 +/- 3.45 14.061% * 2.8412% (0.83 0.24 0.02) = 1.403% kept HB2 LYS+ 44 - HN LYS+ 63 9.64 +/- 2.50 4.666% * 7.3963% (0.60 0.85 0.02) = 1.212% kept HB3 PRO 31 - HN LYS+ 63 12.84 +/- 3.63 2.776% * 0.1741% (0.60 0.02 0.02) = 0.017% HG3 PRO 86 - HN LYS+ 63 20.17 +/- 3.30 0.475% * 0.2715% (0.94 0.02 0.02) = 0.005% HB3 LYS+ 110 - HN LYS+ 63 24.16 +/- 5.32 0.358% * 0.2864% (0.99 0.02 0.02) = 0.004% HB3 GLU- 75 - HN LYS+ 63 19.32 +/- 4.29 0.579% * 0.1726% (0.60 0.02 0.02) = 0.004% HB3 GLU- 10 - HN LYS+ 63 22.00 +/- 4.91 0.342% * 0.2298% (0.80 0.02 0.02) = 0.003% HG3 ARG+ 53 - HN LYS+ 63 15.34 +/- 4.03 1.767% * 0.0388% (0.13 0.02 0.02) = 0.002% HB3 GLU- 107 - HN LYS+ 63 24.82 +/- 4.23 0.243% * 0.2715% (0.94 0.02 0.02) = 0.002% HB2 GLU- 18 - HN LYS+ 63 17.94 +/- 4.25 0.887% * 0.0568% (0.20 0.02 0.02) = 0.002% HG2 PRO 116 - HN LYS+ 63 21.22 +/- 3.84 0.372% * 0.1077% (0.37 0.02 0.02) = 0.001% HB2 PRO 112 - HN LYS+ 63 24.11 +/- 4.10 0.252% * 0.1397% (0.48 0.02 0.02) = 0.001% HB3 PRO 112 - HN LYS+ 63 24.27 +/- 4.29 0.252% * 0.1180% (0.41 0.02 0.02) = 0.001% HB VAL 105 - HN LYS+ 63 19.94 +/- 4.02 0.470% * 0.0443% (0.15 0.02 0.02) = 0.001% Distance limit 4.25 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 = 0.933, support = 0.4, residual support = 0.429: HB3 LYS+ 60 - HN LYS+ 63 6.62 +/- 1.45 28.736% * 70.1152% (1.00 0.46 0.52) = 82.271% kept HD3 LYS+ 44 - HN LYS+ 63 8.26 +/- 3.41 26.668% * 12.4898% (0.60 0.14 0.02) = 13.600% kept HG3 LYS+ 55 - HN LYS+ 63 11.87 +/- 4.80 18.174% * 2.7976% (0.92 0.02 0.02) = 2.076% kept HG LEU 90 - HN LYS+ 63 20.97 +/- 5.57 9.375% * 3.0038% (0.99 0.02 0.02) = 1.150% kept HG LEU 74 - HN LYS+ 63 16.15 +/- 3.22 2.061% * 5.1574% (0.34 0.10 0.02) = 0.434% kept QB ALA 42 - HN LYS+ 63 10.75 +/- 2.04 7.700% * 0.5308% (0.17 0.02 0.02) = 0.167% kept QG2 THR 38 - HN LYS+ 63 12.43 +/- 2.50 4.180% * 0.6747% (0.22 0.02 0.02) = 0.115% kept HD3 LYS+ 113 - HN LYS+ 63 23.86 +/- 5.30 0.875% * 2.7179% (0.89 0.02 0.02) = 0.097% QB ALA 37 - HN LYS+ 63 16.15 +/- 2.28 1.635% * 0.6747% (0.22 0.02 0.02) = 0.045% HG3 LYS+ 108 - HN LYS+ 63 24.96 +/- 4.29 0.597% * 1.8381% (0.60 0.02 0.02) = 0.045% Distance limit 4.51 A violated in 0 structures by 0.34 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 682 (8.74, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.723, support = 5.86, residual support = 29.7: * T HN VAL 62 - HN LYS+ 63 2.80 +/- 0.17 95.456% * 94.9013% (0.72 10.00 5.87 29.72) = 99.873% kept T HN GLU- 56 - HN LYS+ 63 12.09 +/- 3.26 2.308% * 4.9166% (0.83 10.00 0.09 0.02) = 0.125% kept HN PHE 34 - HN LYS+ 63 16.02 +/- 4.46 1.414% * 0.0688% (0.52 1.00 0.02 0.02) = 0.001% HN ILE 101 - HN LYS+ 63 16.63 +/- 3.42 0.822% * 0.1134% (0.86 1.00 0.02 0.02) = 0.001% Distance limit 4.57 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 = 4.61, residual support = 29.7: O HA VAL 62 - HN LYS+ 63 3.50 +/- 0.06 80.399% * 99.4469% (0.68 10.0 4.61 29.72) = 99.983% kept HB2 SER 69 - HN LYS+ 63 12.81 +/- 2.61 5.909% * 0.1419% (0.98 1.0 0.02 0.02) = 0.010% HA THR 39 - HN LYS+ 63 14.90 +/- 2.08 1.265% * 0.1435% (0.99 1.0 0.02 0.02) = 0.002% HA ILE 48 - HN LYS+ 63 8.37 +/- 1.11 7.003% * 0.0239% (0.16 1.0 0.02 0.02) = 0.002% HB3 TRP 51 - HN LYS+ 63 13.28 +/- 3.61 3.409% * 0.0196% (0.13 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 63 18.21 +/- 3.16 1.255% * 0.0523% (0.36 1.0 0.02 0.02) = 0.001% HB THR 79 - HN LYS+ 63 25.78 +/- 4.78 0.289% * 0.1397% (0.96 1.0 0.02 0.02) = 0.001% HA VAL 80 - HN LYS+ 63 22.90 +/- 4.51 0.471% * 0.0322% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.82 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 = 0.834, support = 4.26, residual support = 49.8: QD PHE 34 - HN PHE 34 2.76 +/- 0.69 70.225% * 55.2543% (0.90 4.33 49.84) = 86.254% kept QE PHE 34 - HN PHE 34 4.50 +/- 0.74 17.679% * 26.7721% (0.45 4.19 49.84) = 10.521% kept HZ PHE 34 - HN PHE 34 5.93 +/- 0.84 8.410% * 17.1629% (0.45 2.69 49.84) = 3.209% kept HN VAL 47 - HN PHE 34 13.12 +/- 2.58 1.465% * 0.2695% (0.94 0.02 0.02) = 0.009% HN ILE 48 - HN PHE 34 13.30 +/- 2.45 1.212% * 0.1387% (0.49 0.02 0.02) = 0.004% HZ2 TRP 51 - HN PHE 34 16.33 +/- 2.80 0.740% * 0.1277% (0.45 0.02 0.02) = 0.002% HN ARG+ 84 - HN PHE 34 20.34 +/- 2.94 0.270% * 0.2749% (0.96 0.02 0.02) = 0.002% Distance limit 4.18 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 = 3.4, residual support = 13.1: * O HA ALA 33 - HN PHE 34 2.27 +/- 0.12 90.985% * 99.7798% (0.94 10.0 3.40 13.12) = 99.997% kept HA SER 69 - HN PHE 34 8.82 +/- 3.37 6.806% * 0.0163% (0.15 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - HN PHE 34 14.20 +/- 3.79 0.935% * 0.0881% (0.83 1.0 0.02 0.02) = 0.001% HA GLN 102 - HN PHE 34 14.35 +/- 2.70 0.502% * 0.0998% (0.94 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN PHE 34 13.10 +/- 3.77 0.772% * 0.0160% (0.15 1.0 0.02 0.15) = 0.000% Distance limit 3.92 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 = 4.03, residual support = 49.8: * O HB2 PHE 34 - HN PHE 34 2.98 +/- 0.55 86.467% * 99.7286% (1.00 10.0 4.03 49.84) = 99.989% kept HB3 ASP- 36 - HN PHE 34 8.10 +/- 0.91 7.026% * 0.0872% (0.87 1.0 0.02 0.02) = 0.007% HE2 LYS+ 20 - HN PHE 34 11.84 +/- 2.41 5.180% * 0.0410% (0.41 1.0 0.02 1.44) = 0.002% HA1 GLY 58 - HN PHE 34 16.55 +/- 3.71 0.949% * 0.0984% (0.99 1.0 0.02 0.02) = 0.001% HB2 ASP- 25 - HN PHE 34 20.23 +/- 2.92 0.378% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.989, support = 3.32, residual support = 14.9: * QB ALA 33 - HN PHE 34 3.47 +/- 0.24 74.561% * 61.4851% (0.99 3.44 13.12) = 91.265% kept HG3 LYS+ 32 - HN PHE 34 6.97 +/- 0.86 11.633% * 37.4282% (0.99 2.09 33.56) = 8.668% kept QG2 THR 96 - HN PHE 34 11.45 +/- 4.17 8.666% * 0.2758% (0.76 0.02 0.02) = 0.048% HG LEU 74 - HN PHE 34 14.44 +/- 2.27 1.231% * 0.3608% (1.00 0.02 0.02) = 0.009% QG2 THR 61 - HN PHE 34 13.38 +/- 4.15 3.295% * 0.0900% (0.25 0.02 0.02) = 0.006% HD3 LYS+ 111 - HN PHE 34 21.32 +/- 4.67 0.615% * 0.3601% (1.00 0.02 0.02) = 0.004% Distance limit 4.30 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 = 3.79, residual support = 49.8: * O HA PHE 34 - HN PHE 34 2.92 +/- 0.02 88.289% * 99.9236% (1.00 10.0 3.79 49.84) = 99.990% kept HA ILE 68 - HN PHE 34 8.24 +/- 2.53 11.711% * 0.0764% (0.76 1.0 0.02 0.02) = 0.010% Distance limit 4.40 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 = 0.633, support = 3.91, residual support = 46.3: O HB3 PHE 34 - HN PHE 34 3.37 +/- 0.42 58.407% * 86.5685% (0.61 10.0 4.07 49.84) = 92.936% kept * HD3 PRO 35 - HN PHE 34 4.38 +/- 0.45 29.619% * 12.9516% (1.00 1.0 1.81 0.14) = 7.051% kept HE3 LYS+ 72 - HN PHE 34 13.79 +/- 4.06 6.864% * 0.0397% (0.28 1.0 0.02 0.02) = 0.005% HB3 HIS+ 98 - HN PHE 34 13.87 +/- 3.61 2.260% * 0.1091% (0.76 1.0 0.02 0.02) = 0.005% HD2 ARG+ 53 - HN PHE 34 20.08 +/- 3.40 0.510% * 0.1377% (0.96 1.0 0.02 0.02) = 0.001% HE3 LYS+ 108 - HN PHE 34 20.19 +/- 4.93 0.656% * 0.0441% (0.31 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN PHE 34 16.55 +/- 3.71 0.821% * 0.0330% (0.23 1.0 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN PHE 34 22.60 +/- 5.95 0.416% * 0.0441% (0.31 1.0 0.02 0.02) = 0.000% HD3 ARG+ 84 - HN PHE 34 21.94 +/- 3.85 0.290% * 0.0441% (0.31 1.0 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN PHE 34 25.99 +/- 3.12 0.157% * 0.0282% (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 691 (8.98, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 0.02, residual support = 0.43: T HN LEU 17 - HN PHE 34 8.33 +/- 2.08 64.322% * 93.2441% (0.73 10.00 0.02 0.45) = 96.136% kept HN MET 97 - HN PHE 34 12.97 +/- 3.81 35.678% * 6.7559% (0.53 1.00 0.02 0.02) = 3.864% kept Distance limit 4.69 A violated in 16 structures by 2.79 A, eliminated. Peak unassigned. Peak 692 (4.73, 8.18, 119.35 ppm): 14 chemical-shift based assignments, quality = 0.225, support = 1.61, residual support = 4.17: * O HA MET 118 - HN ASN 119 2.76 +/- 0.48 68.637% * 94.0055% (0.23 10.0 1.62 4.21) = 99.150% kept HA MET 118 - HN LYS+ 120 5.53 +/- 1.22 18.171% * 2.8196% (0.25 1.0 0.44 0.02) = 0.787% kept HA PRO 31 - HN ASN 119 17.96 +/- 4.94 4.327% * 0.4573% (0.89 1.0 0.02 0.02) = 0.030% HA PRO 31 - HN LYS+ 120 18.63 +/- 4.61 1.002% * 0.5054% (0.98 1.0 0.02 0.02) = 0.008% HA2 GLY 30 - HN ASN 119 17.58 +/- 4.53 1.280% * 0.3565% (0.69 1.0 0.02 0.02) = 0.007% HA2 GLY 30 - HN LYS+ 120 18.36 +/- 4.21 0.634% * 0.3940% (0.76 1.0 0.02 0.02) = 0.004% HA HIS+ 7 - HN ASN 119 24.59 +/- 6.51 0.475% * 0.3388% (0.66 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN LYS+ 120 13.65 +/- 2.30 0.958% * 0.1623% (0.31 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN ASN 119 13.28 +/- 1.87 1.014% * 0.1469% (0.28 1.0 0.02 0.02) = 0.002% HA VAL 40 - HN ASN 119 19.93 +/- 6.92 1.522% * 0.0923% (0.18 1.0 0.02 0.02) = 0.002% HA VAL 40 - HN LYS+ 120 20.88 +/- 6.48 1.361% * 0.1020% (0.20 1.0 0.02 0.02) = 0.002% HA HIS+ 7 - HN LYS+ 120 25.41 +/- 5.60 0.271% * 0.3744% (0.73 1.0 0.02 0.02) = 0.002% HA HIS+ 5 - HN ASN 119 26.01 +/- 5.14 0.203% * 0.1163% (0.23 1.0 0.02 0.02) = 0.000% HA HIS+ 5 - HN LYS+ 120 26.77 +/- 4.83 0.146% * 0.1286% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.71, 8.18, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.556, support = 0.02, residual support = 0.02: HB2 GLN 16 - HN ASN 119 17.64 +/- 6.59 13.990% * 17.5995% (0.72 0.02 0.02) = 23.174% kept HB2 GLN 16 - HN LYS+ 120 18.08 +/- 6.60 11.507% * 19.4504% (0.80 0.02 0.02) = 21.065% kept HB ILE 48 - HN LYS+ 120 20.59 +/- 4.03 9.351% * 14.7330% (0.61 0.02 0.02) = 12.967% kept HB ILE 48 - HN ASN 119 19.76 +/- 3.98 9.183% * 13.3310% (0.55 0.02 0.02) = 11.522% kept HB VAL 99 - HN LYS+ 120 17.18 +/- 7.44 14.481% * 6.7537% (0.28 0.02 0.02) = 9.205% kept HB VAL 99 - HN ASN 119 16.90 +/- 7.00 13.456% * 6.1110% (0.25 0.02 0.02) = 7.740% kept HD3 LYS+ 55 - HN LYS+ 120 24.99 +/- 7.01 6.642% * 6.7537% (0.28 0.02 0.02) = 4.222% kept HD3 LYS+ 55 - HN ASN 119 24.51 +/- 6.66 6.325% * 6.1110% (0.25 0.02 0.02) = 3.638% kept HB3 GLU- 50 - HN ASN 119 20.44 +/- 4.14 8.082% * 4.3496% (0.18 0.02 0.02) = 3.309% kept HB3 GLU- 50 - HN LYS+ 120 21.61 +/- 4.11 6.982% * 4.8071% (0.20 0.02 0.02) = 3.159% kept Distance limit 4.04 A violated in 17 structures by 6.82 A, eliminated. Peak unassigned. Peak 694 (2.78, 8.18, 119.35 ppm): 16 chemical-shift based assignments, quality = 0.843, support = 1.57, residual support = 9.24: O HB2 ASN 119 - HN ASN 119 3.27 +/- 0.59 43.187% * 86.5591% (0.83 10.0 1.53 10.32) = 89.134% kept * HB2 ASN 119 - HN LYS+ 120 3.56 +/- 1.04 38.643% * 11.7432% (0.92 1.0 1.88 0.38) = 10.820% kept HB3 ASN 15 - HN ASN 119 19.39 +/- 6.87 10.205% * 0.0982% (0.72 1.0 0.02 0.02) = 0.024% HA1 GLY 58 - HN ASN 119 21.17 +/- 5.55 0.307% * 0.7586% (0.82 1.0 0.14 0.02) = 0.006% HB3 ASN 15 - HN LYS+ 120 19.84 +/- 6.80 2.002% * 0.1085% (0.80 1.0 0.02 0.02) = 0.005% HB3 ASN 57 - HN LYS+ 120 24.34 +/- 6.94 1.059% * 0.1251% (0.92 1.0 0.02 0.02) = 0.003% HB3 ASN 57 - HN ASN 119 23.74 +/- 6.85 0.740% * 0.1132% (0.83 1.0 0.02 0.02) = 0.002% HB3 ASN 89 - HN ASN 119 12.92 +/- 2.56 0.799% * 0.0937% (0.69 1.0 0.02 0.02) = 0.002% HB3 ASN 89 - HN LYS+ 120 13.39 +/- 2.69 0.678% * 0.1036% (0.76 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN LYS+ 120 21.77 +/- 5.69 0.279% * 0.1228% (0.91 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN ASN 119 19.89 +/- 6.21 0.823% * 0.0243% (0.18 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN LYS+ 120 20.64 +/- 6.32 0.485% * 0.0268% (0.20 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 119 21.69 +/- 5.42 0.313% * 0.0341% (0.25 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN LYS+ 120 22.29 +/- 5.56 0.260% * 0.0377% (0.28 1.0 0.02 0.02) = 0.000% HB2 HIS+ 5 - HN ASN 119 26.28 +/- 5.53 0.122% * 0.0243% (0.18 1.0 0.02 0.02) = 0.000% HB2 HIS+ 5 - HN LYS+ 120 26.98 +/- 5.16 0.100% * 0.0268% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.33 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 = 2.18, residual support = 4.47: * O HA LYS+ 120 - HN LYS+ 120 2.77 +/- 0.21 69.775% * 94.7148% (0.69 10.0 2.19 4.51) = 98.963% kept HA LYS+ 120 - HN ASN 119 4.97 +/- 0.53 14.541% * 4.7026% (0.62 1.0 1.10 0.38) = 1.024% kept HA LYS+ 20 - HN ASN 119 15.65 +/- 4.69 2.825% * 0.1204% (0.87 1.0 0.02 0.02) = 0.005% HA TYR 83 - HN LYS+ 120 13.06 +/- 5.31 5.529% * 0.0273% (0.20 1.0 0.02 0.02) = 0.002% HA LYS+ 20 - HN LYS+ 120 16.33 +/- 4.40 0.890% * 0.1331% (0.96 1.0 0.02 0.02) = 0.002% HA TYR 83 - HN ASN 119 13.34 +/- 4.45 3.643% * 0.0247% (0.18 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN ASN 119 23.93 +/- 8.10 0.746% * 0.0807% (0.58 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN LYS+ 120 24.54 +/- 7.71 0.502% * 0.0892% (0.65 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 120 13.65 +/- 2.30 0.753% * 0.0563% (0.41 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ASN 119 13.28 +/- 1.87 0.796% * 0.0509% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 696 (8.18, 8.18, 119.35 ppm): 2 diagonal assignments: * HN LYS+ 120 - HN LYS+ 120 (0.98) kept HN ASN 119 - HN ASN 119 (0.62) kept Peak 697 (1.88, 8.18, 119.35 ppm): 22 chemical-shift based assignments, quality = 0.76, support = 1.82, residual support = 3.92: * HG3 LYS+ 120 - HN LYS+ 120 3.99 +/- 0.88 20.188% * 47.7636% (1.00 1.60 4.51) = 58.333% kept HB3 MET 118 - HN ASN 119 3.72 +/- 0.79 24.354% * 20.0694% (0.25 2.67 4.21) = 29.568% kept HG3 LYS+ 120 - HN ASN 119 6.54 +/- 1.41 7.056% * 24.3690% (0.90 0.90 0.38) = 10.401% kept HB3 MET 118 - HN LYS+ 120 6.29 +/- 1.20 4.592% * 2.4566% (0.28 0.30 0.02) = 0.682% kept HB3 ARG+ 84 - HN LYS+ 120 12.35 +/- 6.34 10.281% * 0.5960% (1.00 0.02 0.02) = 0.371% kept HB3 GLN 16 - HN LYS+ 120 18.49 +/- 7.12 8.116% * 0.4989% (0.83 0.02 0.02) = 0.245% kept HB3 ARG+ 84 - HN ASN 119 12.35 +/- 5.90 4.920% * 0.5393% (0.90 0.02 0.02) = 0.161% kept HB3 CYS 123 - HN LYS+ 120 9.86 +/- 1.92 3.151% * 0.2908% (0.49 0.02 0.02) = 0.055% HB3 GLN 16 - HN ASN 119 18.11 +/- 6.92 1.777% * 0.4515% (0.75 0.02 0.02) = 0.049% HB3 CYS 123 - HN ASN 119 12.10 +/- 2.43 2.482% * 0.2631% (0.44 0.02 0.02) = 0.040% HB3 GLN 102 - HN ASN 119 13.98 +/- 4.08 6.555% * 0.0834% (0.14 0.02 0.02) = 0.033% HG2 GLU- 18 - HN ASN 119 17.21 +/- 5.38 0.435% * 0.3925% (0.66 0.02 0.02) = 0.010% HB3 GLN 102 - HN LYS+ 120 14.27 +/- 4.70 1.780% * 0.0922% (0.15 0.02 0.02) = 0.010% HG2 GLU- 18 - HN LYS+ 120 17.53 +/- 4.55 0.279% * 0.4338% (0.73 0.02 0.02) = 0.007% HB2 GLU- 10 - HN ASN 119 23.28 +/- 7.06 0.230% * 0.5113% (0.85 0.02 0.02) = 0.007% HB3 GLU- 54 - HN ASN 119 24.69 +/- 6.82 1.167% * 0.0947% (0.16 0.02 0.02) = 0.007% HB2 GLU- 10 - HN LYS+ 120 23.89 +/- 6.00 0.119% * 0.5651% (0.94 0.02 0.02) = 0.004% HB2 PRO 104 - HN ASN 119 13.73 +/- 2.68 0.620% * 0.1070% (0.18 0.02 0.02) = 0.004% HB2 PRO 104 - HN LYS+ 120 14.01 +/- 3.11 0.543% * 0.1182% (0.20 0.02 0.02) = 0.004% HB3 LYS+ 72 - HN LYS+ 120 14.95 +/- 3.98 0.554% * 0.1046% (0.17 0.02 0.02) = 0.004% HB3 LYS+ 72 - HN ASN 119 15.02 +/- 3.35 0.462% * 0.0947% (0.16 0.02 0.02) = 0.003% HB3 GLU- 54 - HN LYS+ 120 25.20 +/- 6.64 0.341% * 0.1046% (0.17 0.02 0.02) = 0.002% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.25, 8.18, 119.35 ppm): 20 chemical-shift based assignments, quality = 0.285, support = 1.95, residual support = 3.83: * HG3 MET 118 - HN ASN 119 3.99 +/- 1.01 42.419% * 62.3787% (0.28 2.12 4.21) = 90.865% kept HG3 MET 118 - HN LYS+ 120 6.38 +/- 1.06 15.588% * 13.8271% (0.31 0.42 0.02) = 7.402% kept HG3 GLU- 75 - HN LYS+ 120 15.77 +/- 6.04 8.463% * 1.3657% (0.65 0.02 0.02) = 0.397% kept HA1 GLY 58 - HN ASN 119 21.17 +/- 5.55 1.456% * 5.3526% (0.37 0.14 0.02) = 0.268% kept HB VAL 80 - HN ASN 119 14.34 +/- 5.03 4.055% * 1.8435% (0.87 0.02 0.02) = 0.257% kept HB VAL 80 - HN LYS+ 120 14.11 +/- 5.25 2.598% * 2.0374% (0.96 0.02 0.02) = 0.182% kept HG3 GLU- 75 - HN ASN 119 16.13 +/- 5.13 2.628% * 1.2358% (0.58 0.02 0.02) = 0.112% kept HG3 GLU- 107 - HN ASN 119 18.44 +/- 6.04 9.002% * 0.3345% (0.16 0.02 0.02) = 0.103% kept HG2 GLU- 56 - HN LYS+ 120 25.72 +/- 6.91 1.028% * 1.9488% (0.92 0.02 0.02) = 0.069% HG3 GLU- 10 - HN ASN 119 23.82 +/- 7.23 1.156% * 1.7132% (0.81 0.02 0.02) = 0.068% HG2 GLU- 56 - HN ASN 119 25.02 +/- 6.75 0.868% * 1.7634% (0.83 0.02 0.02) = 0.053% HG3 GLU- 10 - HN LYS+ 120 24.40 +/- 6.32 0.706% * 1.8933% (0.90 0.02 0.02) = 0.046% HA1 GLY 58 - HN LYS+ 120 21.77 +/- 5.69 1.505% * 0.8666% (0.41 0.02 0.02) = 0.045% HG3 GLU- 107 - HN LYS+ 120 17.97 +/- 6.35 3.197% * 0.3697% (0.17 0.02 0.02) = 0.041% HB3 PRO 52 - HN ASN 119 24.54 +/- 6.41 1.145% * 0.7853% (0.37 0.02 0.02) = 0.031% HG3 GLU- 18 - HN LYS+ 120 17.85 +/- 4.47 1.286% * 0.4178% (0.20 0.02 0.02) = 0.018% HB3 PRO 52 - HN LYS+ 120 25.22 +/- 6.68 0.597% * 0.8679% (0.41 0.02 0.02) = 0.018% HG3 GLU- 18 - HN ASN 119 17.55 +/- 5.25 1.313% * 0.3780% (0.18 0.02 0.02) = 0.017% HB2 GLU- 50 - HN ASN 119 20.38 +/- 3.76 0.547% * 0.2947% (0.14 0.02 0.02) = 0.006% HB2 GLU- 50 - HN LYS+ 120 21.48 +/- 3.85 0.443% * 0.3257% (0.15 0.02 0.02) = 0.005% Distance limit 4.32 A violated in 0 structures by 0.13 A, kept. Peak 699 (2.08, 8.18, 119.35 ppm): 24 chemical-shift based assignments, quality = 0.997, support = 1.42, residual support = 4.46: * O HB3 LYS+ 120 - HN LYS+ 120 3.04 +/- 0.56 52.663% * 92.1881% (1.00 10.0 1.43 4.51) = 98.641% kept HB3 LYS+ 120 - HN ASN 119 5.79 +/- 0.85 10.924% * 5.7487% (0.90 1.0 0.98 0.38) = 1.276% kept HB3 GLU- 75 - HN LYS+ 120 15.02 +/- 5.61 2.213% * 0.6682% (0.95 1.0 0.11 0.02) = 0.030% HD3 LYS+ 110 - HN LYS+ 120 16.98 +/- 4.98 4.947% * 0.1034% (0.80 1.0 0.02 0.02) = 0.010% HG3 ARG+ 53 - HN ASN 119 23.57 +/- 6.26 4.517% * 0.0976% (0.75 1.0 0.02 0.02) = 0.009% HD3 LYS+ 110 - HN ASN 119 17.20 +/- 5.00 4.110% * 0.0935% (0.72 1.0 0.02 0.02) = 0.008% HG3 ARG+ 53 - HN LYS+ 120 24.06 +/- 6.27 2.124% * 0.1078% (0.83 1.0 0.02 0.02) = 0.005% HB VAL 87 - HN LYS+ 120 12.55 +/- 3.73 4.179% * 0.0440% (0.34 1.0 0.02 0.02) = 0.004% HB VAL 87 - HN ASN 119 11.21 +/- 4.01 3.955% * 0.0399% (0.31 1.0 0.02 0.02) = 0.003% HB2 LYS+ 110 - HN LYS+ 120 16.07 +/- 4.07 1.485% * 0.0938% (0.73 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN ASN 119 15.33 +/- 4.61 0.999% * 0.1106% (0.86 1.0 0.02 0.02) = 0.002% HB2 LYS+ 110 - HN ASN 119 16.05 +/- 4.16 1.287% * 0.0848% (0.66 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN ASN 119 21.17 +/- 5.55 0.681% * 0.1280% (0.15 1.0 0.14 0.02) = 0.002% HB VAL 125 - HN LYS+ 120 15.03 +/- 1.97 0.633% * 0.0783% (0.61 1.0 0.02 0.02) = 0.001% HB2 LEU 43 - HN ASN 119 18.13 +/- 4.98 0.569% * 0.0756% (0.58 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN ASN 119 16.71 +/- 2.88 0.572% * 0.0709% (0.55 1.0 0.02 0.02) = 0.001% HB2 LEU 43 - HN LYS+ 120 19.02 +/- 4.73 0.447% * 0.0835% (0.65 1.0 0.02 0.02) = 0.001% HB VAL 65 - HN ASN 119 21.93 +/- 6.44 0.650% * 0.0361% (0.28 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN ASN 119 23.40 +/- 7.24 0.901% * 0.0180% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 65 - HN LYS+ 120 22.33 +/- 6.14 0.368% * 0.0399% (0.31 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 120 21.77 +/- 5.69 0.690% * 0.0207% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 120 24.02 +/- 6.29 0.483% * 0.0199% (0.15 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN LYS+ 120 22.34 +/- 4.94 0.296% * 0.0256% (0.20 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ASN 119 21.32 +/- 4.65 0.307% * 0.0231% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 700 (4.12, 8.26, 118.98 ppm): 20 chemical-shift based assignments, quality = 0.725, support = 3.37, residual support = 22.6: * O HB THR 106 - HN THR 106 2.57 +/- 0.43 36.714% * 53.8683% (0.85 10.0 2.47 25.08) = 53.017% kept O HA VAL 105 - HN THR 106 2.30 +/- 0.13 46.899% * 37.0025% (0.58 10.0 4.40 19.95) = 46.521% kept HA ASN 89 - HN THR 106 7.45 +/- 1.13 1.942% * 8.7453% (0.84 1.0 3.28 5.73) = 0.455% kept HA2 GLY 71 - HN THR 106 11.44 +/- 5.08 6.257% * 0.0221% (0.35 1.0 0.02 0.02) = 0.004% HB2 SER 88 - HN THR 106 8.67 +/- 3.10 3.754% * 0.0120% (0.19 1.0 0.02 0.23) = 0.001% HA ALA 70 - HN THR 106 13.01 +/- 4.20 1.106% * 0.0184% (0.29 1.0 0.02 0.02) = 0.001% HB THR 106 - HN LYS+ 81 13.19 +/- 4.99 0.586% * 0.0244% (0.38 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 81 13.29 +/- 4.16 0.803% * 0.0167% (0.26 1.0 0.02 0.02) = 0.000% HA THR 46 - HN THR 106 20.31 +/- 4.34 0.133% * 0.0497% (0.78 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 81 13.72 +/- 2.12 0.261% * 0.0241% (0.38 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN THR 106 19.85 +/- 4.32 0.186% * 0.0327% (0.51 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN LYS+ 81 16.75 +/- 3.95 0.482% * 0.0100% (0.16 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN THR 106 23.20 +/- 5.59 0.091% * 0.0528% (0.83 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 106 18.62 +/- 3.10 0.116% * 0.0318% (0.50 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN LYS+ 81 18.19 +/- 3.71 0.237% * 0.0083% (0.13 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 81 26.26 +/- 5.62 0.059% * 0.0239% (0.38 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 81 23.46 +/- 5.37 0.088% * 0.0148% (0.23 1.0 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 81 24.47 +/- 4.51 0.056% * 0.0225% (0.35 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 81 22.57 +/- 3.91 0.076% * 0.0144% (0.23 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN LYS+ 81 16.17 +/- 1.97 0.155% * 0.0054% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 701 (8.26, 8.26, 118.98 ppm): 2 diagonal assignments: * HN THR 106 - HN THR 106 (0.74) kept HN LYS+ 81 - HN LYS+ 81 (0.12) kept Peak 702 (4.77, 8.26, 118.98 ppm): 18 chemical-shift based assignments, quality = 0.258, support = 3.02, residual support = 5.26: HA ASN 89 - HN THR 106 7.45 +/- 1.13 25.824% * 72.9188% (0.23 3.28 5.73) = 91.640% kept HA ASP- 115 - HN THR 106 13.78 +/- 3.62 7.642% * 16.9923% (0.62 0.29 0.02) = 6.319% kept HA PRO 116 - HN THR 106 13.30 +/- 3.53 6.858% * 0.9225% (0.48 0.02 0.02) = 0.308% kept HA ASN 15 - HN THR 106 15.94 +/- 4.25 5.797% * 0.9883% (0.51 0.02 0.02) = 0.279% kept HA LYS+ 113 - HN THR 106 12.87 +/- 3.33 9.294% * 0.5558% (0.29 0.02 0.02) = 0.251% kept HA MET 118 - HN THR 106 15.50 +/- 4.01 4.837% * 0.9883% (0.51 0.02 0.02) = 0.233% kept HA VAL 40 - HN THR 106 18.45 +/- 3.47 3.637% * 1.1193% (0.58 0.02 0.02) = 0.198% kept HA HIS+ 7 - HN LYS+ 81 26.91 +/- 6.74 3.940% * 0.9897% (0.07 0.15 0.02) = 0.190% kept HA MET 118 - HN LYS+ 81 15.97 +/- 5.40 7.403% * 0.4469% (0.23 0.02 0.02) = 0.161% kept HA LYS+ 113 - HN LYS+ 81 18.17 +/- 4.01 6.527% * 0.2513% (0.13 0.02 0.02) = 0.080% HA PRO 116 - HN LYS+ 81 16.51 +/- 3.68 3.261% * 0.4171% (0.22 0.02 0.02) = 0.066% HA ASN 89 - HN LYS+ 81 13.72 +/- 2.12 6.544% * 0.2011% (0.10 0.02 0.02) = 0.064% HA ASP- 115 - HN LYS+ 81 17.84 +/- 2.74 2.090% * 0.5350% (0.28 0.02 0.02) = 0.054% HA HIS+ 5 - HN THR 106 24.99 +/- 5.60 0.965% * 0.9883% (0.51 0.02 0.02) = 0.046% HA ASN 15 - HN LYS+ 81 21.36 +/- 3.67 1.945% * 0.4469% (0.23 0.02 0.02) = 0.042% HA VAL 40 - HN LYS+ 81 23.16 +/- 4.34 1.301% * 0.5061% (0.26 0.02 0.02) = 0.032% HA HIS+ 7 - HN THR 106 23.66 +/- 6.29 1.337% * 0.2854% (0.15 0.02 0.02) = 0.019% HA HIS+ 5 - HN LYS+ 81 28.07 +/- 7.42 0.801% * 0.4469% (0.23 0.02 0.02) = 0.017% Distance limit 4.82 A violated in 12 structures by 2.06 A, kept. Peak 703 (4.28, 8.26, 118.98 ppm): 30 chemical-shift based assignments, quality = 0.776, support = 3.73, residual support = 24.3: * O HA THR 106 - HN THR 106 2.87 +/- 0.06 44.387% * 72.5193% (0.78 10.0 3.78 25.08) = 96.221% kept HA VAL 73 - HN THR 106 8.98 +/- 3.57 5.986% * 7.6507% (0.58 1.0 2.83 3.45) = 1.369% kept HA ASN 89 - HN THR 106 7.45 +/- 1.13 3.426% * 11.3118% (0.75 1.0 3.28 5.73) = 1.158% kept HA PRO 104 - HN THR 106 5.76 +/- 0.64 6.334% * 1.9221% (0.29 1.0 1.43 2.21) = 0.364% kept HA ARG+ 84 - HN THR 106 9.70 +/- 4.42 7.824% * 1.5028% (0.68 1.0 0.48 1.44) = 0.351% kept HA SER 85 - HN THR 106 8.57 +/- 3.48 6.437% * 1.2202% (0.76 1.0 0.35 0.02) = 0.235% kept HA ARG+ 84 - HN LYS+ 81 6.45 +/- 0.92 4.705% * 1.0666% (0.31 1.0 0.75 5.42) = 0.150% kept HA GLU- 75 - HN THR 106 11.71 +/- 3.36 2.437% * 0.7444% (0.41 1.0 0.39 0.02) = 0.054% HA LEU 90 - HN THR 106 9.38 +/- 1.79 2.058% * 0.8036% (0.68 1.0 0.26 0.02) = 0.049% HA SER 85 - HN LYS+ 81 9.66 +/- 1.22 1.808% * 0.4891% (0.34 1.0 0.31 0.02) = 0.026% HA GLU- 75 - HN LYS+ 81 10.04 +/- 2.16 1.595% * 0.1656% (0.19 1.0 0.19 0.02) = 0.008% HA ALA 91 - HN THR 106 9.53 +/- 2.19 2.688% * 0.0725% (0.78 1.0 0.02 0.02) = 0.006% HA THR 106 - HN LYS+ 81 13.01 +/- 4.63 1.185% * 0.0328% (0.35 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 81 11.73 +/- 2.53 1.199% * 0.0244% (0.26 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 81 14.84 +/- 3.75 0.833% * 0.0328% (0.35 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN LYS+ 81 13.29 +/- 3.61 1.798% * 0.0121% (0.13 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN THR 106 13.18 +/- 3.56 1.386% * 0.0155% (0.17 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN LYS+ 81 14.61 +/- 3.62 0.726% * 0.0284% (0.31 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN THR 106 18.93 +/- 4.75 0.298% * 0.0656% (0.71 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN THR 106 19.74 +/- 4.07 0.273% * 0.0705% (0.76 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 81 13.72 +/- 2.12 0.520% * 0.0312% (0.34 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN THR 106 22.75 +/- 4.84 0.160% * 0.0705% (0.76 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 81 22.88 +/- 6.69 0.323% * 0.0297% (0.32 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 20.50 +/- 6.31 0.390% * 0.0218% (0.24 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 81 23.54 +/- 5.39 0.141% * 0.0319% (0.34 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 25.73 +/- 5.35 0.139% * 0.0319% (0.34 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 16.03 +/- 2.64 0.343% * 0.0106% (0.11 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 81 17.94 +/- 3.04 0.259% * 0.0070% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 24.05 +/- 6.06 0.129% * 0.0099% (0.11 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 21.11 +/- 4.16 0.214% * 0.0048% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 704 (4.49, 8.26, 118.98 ppm): 26 chemical-shift based assignments, quality = 0.447, support = 2.44, residual support = 3.52: HA ASN 89 - HN THR 106 7.45 +/- 1.13 8.881% * 42.1784% (0.53 3.28 5.73) = 40.129% kept HA VAL 73 - HN THR 106 8.98 +/- 3.57 10.509% * 29.4291% (0.43 2.83 3.45) = 33.132% kept HA ASN 76 - HN LYS+ 81 8.90 +/- 3.41 12.158% * 8.1631% (0.38 0.89 0.58) = 10.633% kept HA CYS 123 - HN LYS+ 81 14.26 +/- 7.83 13.125% * 4.3609% (0.33 0.54 0.11) = 6.132% kept HA SER 77 - HN LYS+ 81 8.65 +/- 1.23 5.806% * 7.0671% (0.29 0.99 0.23) = 4.396% kept HA ALA 103 - HN THR 106 7.87 +/- 0.77 6.846% * 4.0030% (0.41 0.40 0.02) = 2.936% kept HA PRO 86 - HN THR 106 9.98 +/- 3.28 8.529% * 2.1797% (0.32 0.28 0.02) = 1.992% kept HA SER 77 - HN THR 106 14.22 +/- 4.49 4.491% * 0.3163% (0.65 0.02 0.02) = 0.152% kept HA LYS+ 32 - HN THR 106 14.17 +/- 4.44 5.628% * 0.1856% (0.38 0.02 0.02) = 0.112% kept HA ASN 76 - HN THR 106 12.98 +/- 3.85 2.335% * 0.4057% (0.83 0.02 0.02) = 0.101% kept HA CYS 123 - HN THR 106 17.90 +/- 5.03 2.050% * 0.3590% (0.74 0.02 0.02) = 0.079% HA ILE 101 - HN THR 106 10.98 +/- 2.49 3.702% * 0.1151% (0.24 0.02 0.02) = 0.046% HA VAL 73 - HN LYS+ 81 11.73 +/- 2.53 3.278% * 0.0939% (0.19 0.02 0.02) = 0.033% HA LYS+ 55 - HN THR 106 20.26 +/- 6.42 1.445% * 0.1553% (0.32 0.02 0.02) = 0.024% HA ILE 100 - HN THR 106 13.38 +/- 2.47 1.351% * 0.1278% (0.26 0.02 0.02) = 0.018% HA ASN 89 - HN LYS+ 81 13.72 +/- 2.12 1.461% * 0.1163% (0.24 0.02 0.02) = 0.018% HB THR 46 - HN THR 106 19.99 +/- 4.72 0.800% * 0.1553% (0.32 0.02 0.02) = 0.013% HA PRO 86 - HN LYS+ 81 12.16 +/- 1.23 1.683% * 0.0702% (0.14 0.02 0.02) = 0.013% HA ALA 103 - HN LYS+ 81 14.57 +/- 2.59 1.235% * 0.0911% (0.19 0.02 0.02) = 0.012% HA ILE 101 - HN LYS+ 81 13.19 +/- 2.17 1.554% * 0.0520% (0.11 0.02 0.02) = 0.009% HA ILE 100 - HN LYS+ 81 15.26 +/- 3.40 1.176% * 0.0578% (0.12 0.02 0.02) = 0.007% HA GLU- 50 - HN THR 106 20.42 +/- 3.98 0.518% * 0.0639% (0.13 0.02 0.02) = 0.004% HA LYS+ 32 - HN LYS+ 81 21.33 +/- 2.69 0.366% * 0.0839% (0.17 0.02 0.02) = 0.003% HA LYS+ 55 - HN LYS+ 81 23.96 +/- 5.59 0.415% * 0.0702% (0.14 0.02 0.02) = 0.003% HB THR 46 - HN LYS+ 81 24.17 +/- 4.70 0.255% * 0.0702% (0.14 0.02 0.02) = 0.002% HA GLU- 50 - HN LYS+ 81 23.86 +/- 4.64 0.401% * 0.0289% (0.06 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.12 A, kept. Peak 705 (0.91, 8.26, 118.98 ppm): 30 chemical-shift based assignments, quality = 0.502, support = 4.19, residual support = 16.4: * QG2 VAL 105 - HN THR 106 4.17 +/- 0.41 11.944% * 47.4811% (0.76 4.91 19.95) = 44.947% kept QG1 VAL 80 - HN LYS+ 81 3.62 +/- 0.91 22.933% * 12.4662% (0.20 4.86 15.72) = 22.657% kept QG1 VAL 105 - HN THR 106 3.08 +/- 0.74 29.665% * 7.2853% (0.15 3.85 19.95) = 17.128% kept QG2 VAL 73 - HN THR 106 7.36 +/- 3.58 13.553% * 10.6536% (0.58 1.44 3.45) = 11.443% kept HG LEU 74 - HN THR 106 10.15 +/- 2.61 2.149% * 14.4756% (0.49 2.32 0.91) = 2.465% kept QG2 VAL 87 - HN THR 106 8.89 +/- 2.12 2.944% * 4.7839% (0.83 0.45 0.02) = 1.116% kept QG2 VAL 73 - HN LYS+ 81 9.11 +/- 3.06 2.039% * 0.9891% (0.26 0.30 0.02) = 0.160% kept QG1 VAL 80 - HN THR 106 10.84 +/- 4.21 1.297% * 0.1136% (0.45 0.02 0.02) = 0.012% HG13 ILE 68 - HN THR 106 13.24 +/- 2.55 0.578% * 0.2139% (0.84 0.02 0.02) = 0.010% QD1 LEU 17 - HN THR 106 10.45 +/- 4.41 2.537% * 0.0427% (0.17 0.02 0.02) = 0.009% QD1 LEU 67 - HN THR 106 14.35 +/- 2.76 0.437% * 0.2083% (0.82 0.02 0.02) = 0.007% QG1 VAL 47 - HN THR 106 15.02 +/- 3.16 0.400% * 0.1992% (0.78 0.02 0.02) = 0.006% QG2 VAL 105 - HN LYS+ 81 11.74 +/- 3.19 0.813% * 0.0875% (0.34 0.02 0.02) = 0.006% QG1 VAL 122 - HN LYS+ 81 12.59 +/- 5.63 1.770% * 0.0366% (0.14 0.02 0.02) = 0.005% QG2 VAL 99 - HN THR 106 13.42 +/- 1.83 0.456% * 0.1396% (0.55 0.02 0.02) = 0.005% QG1 VAL 122 - HN THR 106 14.59 +/- 4.10 0.560% * 0.0810% (0.32 0.02 0.02) = 0.004% QG2 VAL 87 - HN LYS+ 81 13.27 +/- 1.53 0.373% * 0.0957% (0.38 0.02 0.02) = 0.003% HG LEU 74 - HN LYS+ 81 12.17 +/- 1.42 0.563% * 0.0565% (0.22 0.02 0.02) = 0.003% QG2 VAL 99 - HN LYS+ 81 14.30 +/- 3.27 0.431% * 0.0631% (0.25 0.02 0.02) = 0.002% QG1 VAL 105 - HN LYS+ 81 12.17 +/- 3.91 1.324% * 0.0171% (0.07 0.02 0.02) = 0.002% QG2 VAL 47 - HN THR 106 15.29 +/- 3.25 0.404% * 0.0538% (0.21 0.02 0.02) = 0.002% QD1 LEU 67 - HN LYS+ 81 18.19 +/- 3.86 0.192% * 0.0942% (0.37 0.02 0.02) = 0.001% HG13 ILE 68 - HN LYS+ 81 18.54 +/- 3.15 0.170% * 0.0967% (0.38 0.02 0.02) = 0.001% QG1 VAL 40 - HN THR 106 16.11 +/- 3.34 0.371% * 0.0427% (0.17 0.02 0.02) = 0.001% QD1 LEU 17 - HN LYS+ 81 15.38 +/- 3.51 0.747% * 0.0193% (0.08 0.02 0.02) = 0.001% QG2 VAL 125 - HN LYS+ 81 15.57 +/- 4.96 0.641% * 0.0217% (0.09 0.02 0.02) = 0.001% QG1 VAL 47 - HN LYS+ 81 18.67 +/- 3.91 0.150% * 0.0901% (0.35 0.02 0.02) = 0.001% QG2 VAL 125 - HN THR 106 17.54 +/- 4.19 0.253% * 0.0481% (0.19 0.02 0.02) = 0.001% QG2 VAL 47 - HN LYS+ 81 18.81 +/- 3.61 0.147% * 0.0243% (0.10 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 81 20.21 +/- 4.39 0.162% * 0.0193% (0.08 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.00, 8.26, 118.98 ppm): 28 chemical-shift based assignments, quality = 0.681, support = 4.28, residual support = 17.9: * HB VAL 105 - HN THR 106 3.82 +/- 0.54 33.900% * 56.1939% (0.71 4.60 19.95) = 87.136% kept HB2 LYS+ 108 - HN THR 106 7.46 +/- 1.13 6.529% * 25.4540% (0.58 2.53 5.65) = 7.602% kept HG3 PRO 104 - HN THR 106 6.99 +/- 0.94 7.917% * 7.9050% (0.19 2.43 2.21) = 2.863% kept HG2 PRO 86 - HN THR 106 9.32 +/- 3.23 7.639% * 3.7881% (0.78 0.28 0.02) = 1.324% kept HB3 GLU- 75 - HN THR 106 11.46 +/- 3.63 6.491% * 1.3788% (0.21 0.38 0.02) = 0.409% kept HG2 PRO 116 - HN THR 106 11.90 +/- 4.32 3.103% * 2.2097% (0.45 0.29 0.02) = 0.314% kept HB2 GLU- 18 - HN THR 106 11.97 +/- 5.00 4.033% * 0.8637% (0.65 0.08 0.02) = 0.159% kept HB3 GLU- 75 - HN LYS+ 81 10.33 +/- 2.41 4.855% * 0.3142% (0.10 0.19 0.02) = 0.070% HG2 PRO 86 - HN LYS+ 81 12.75 +/- 2.11 3.650% * 0.1221% (0.35 0.02 0.02) = 0.020% HB VAL 105 - HN LYS+ 81 14.13 +/- 4.42 3.824% * 0.1104% (0.32 0.02 0.02) = 0.019% HB3 PRO 112 - HN THR 106 12.56 +/- 3.17 2.857% * 0.1424% (0.41 0.02 0.02) = 0.019% HB2 HIS+ 14 - HN THR 106 17.98 +/- 4.83 1.251% * 0.2537% (0.74 0.02 0.02) = 0.015% HB3 PRO 31 - HN THR 106 13.42 +/- 3.33 3.409% * 0.0903% (0.26 0.02 0.02) = 0.014% HB2 PRO 112 - HN THR 106 12.79 +/- 2.62 1.745% * 0.1202% (0.35 0.02 0.02) = 0.010% HB2 LYS+ 108 - HN LYS+ 81 16.22 +/- 5.66 1.368% * 0.0908% (0.26 0.02 0.02) = 0.006% HB3 PRO 112 - HN LYS+ 81 17.89 +/- 4.34 0.970% * 0.0644% (0.19 0.02 0.02) = 0.003% HG2 GLU- 64 - HN THR 106 21.85 +/- 4.06 0.303% * 0.2009% (0.58 0.02 0.02) = 0.003% HG2 PRO 116 - HN LYS+ 81 15.73 +/- 3.71 0.835% * 0.0696% (0.20 0.02 0.02) = 0.003% HG3 PRO 104 - HN LYS+ 81 12.30 +/- 2.71 1.907% * 0.0294% (0.09 0.02 0.02) = 0.003% HB2 GLU- 18 - HN LYS+ 81 18.59 +/- 3.40 0.459% * 0.1011% (0.29 0.02 0.02) = 0.002% HB2 PRO 112 - HN LYS+ 81 17.95 +/- 3.80 0.700% * 0.0544% (0.16 0.02 0.02) = 0.002% HB2 LYS+ 44 - HN THR 106 19.80 +/- 3.15 0.369% * 0.0903% (0.26 0.02 0.02) = 0.002% HB2 HIS+ 14 - HN LYS+ 81 22.82 +/- 3.52 0.253% * 0.1147% (0.33 0.02 0.02) = 0.001% HG2 GLU- 64 - HN LYS+ 81 25.40 +/- 6.15 0.316% * 0.0908% (0.26 0.02 0.02) = 0.001% HB3 GLU- 45 - HN THR 106 19.48 +/- 3.67 0.467% * 0.0451% (0.13 0.02 0.02) = 0.001% HB3 PRO 31 - HN LYS+ 81 20.07 +/- 3.47 0.335% * 0.0408% (0.12 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN LYS+ 81 23.50 +/- 4.22 0.211% * 0.0408% (0.12 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 81 23.59 +/- 4.15 0.303% * 0.0204% (0.06 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 707 (1.67, 8.26, 118.98 ppm): 14 chemical-shift based assignments, quality = 0.241, support = 1.83, residual support = 4.01: HG3 ARG+ 84 - HN LYS+ 81 5.06 +/- 2.03 39.763% * 40.4192% (0.19 2.34 5.42) = 66.685% kept HG3 ARG+ 84 - HN THR 106 10.29 +/- 4.27 17.839% * 33.8940% (0.41 0.89 1.44) = 25.088% kept HB2 HIS+ 8 - HN LYS+ 81 26.58 +/- 7.38 10.461% * 12.9769% (0.19 0.75 0.62) = 5.633% kept HB3 MET 97 - HN LYS+ 81 16.54 +/- 4.35 10.634% * 3.7038% (0.11 0.37 0.02) = 1.634% kept HB3 ARG+ 22 - HN LYS+ 81 19.26 +/- 7.04 10.649% * 1.3844% (0.09 0.17 0.02) = 0.612% kept HD3 LYS+ 55 - HN THR 106 21.05 +/- 6.54 1.311% * 1.3639% (0.74 0.02 0.02) = 0.074% HB3 MET 126 - HN LYS+ 81 18.58 +/- 6.11 2.525% * 0.6563% (0.35 0.02 0.02) = 0.069% HB VAL 99 - HN THR 106 15.45 +/- 2.39 0.994% * 1.3639% (0.74 0.02 0.02) = 0.056% HB3 MET 97 - HN THR 106 13.20 +/- 4.16 2.675% * 0.4372% (0.24 0.02 0.02) = 0.049% HB3 MET 126 - HN THR 106 20.37 +/- 6.76 0.741% * 1.4515% (0.78 0.02 0.02) = 0.045% HB VAL 99 - HN LYS+ 81 17.07 +/- 3.98 0.833% * 0.6167% (0.33 0.02 0.02) = 0.021% HB2 HIS+ 8 - HN THR 106 23.45 +/- 5.50 0.405% * 0.7654% (0.41 0.02 0.02) = 0.013% HD3 LYS+ 55 - HN LYS+ 81 24.53 +/- 5.88 0.427% * 0.6167% (0.33 0.02 0.02) = 0.011% HB3 ARG+ 22 - HN THR 106 16.55 +/- 2.64 0.741% * 0.3501% (0.19 0.02 0.02) = 0.011% Distance limit 4.34 A violated in 0 structures by 0.00 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 = 0.903, support = 4.33, residual support = 15.5: * HN VAL 47 - HN THR 46 2.84 +/- 0.38 61.506% * 85.9008% (0.92 4.49 16.29) = 95.396% kept HN ILE 48 - HN THR 46 4.42 +/- 0.55 19.539% * 12.8350% (0.53 1.18 0.02) = 4.528% kept QD PHE 34 - HN THR 46 10.62 +/- 2.41 4.944% * 0.3599% (0.87 0.02 0.02) = 0.032% QE PHE 34 - HN THR 46 9.82 +/- 2.78 8.158% * 0.1706% (0.41 0.02 0.02) = 0.025% HZ PHE 34 - HN THR 46 11.21 +/- 3.30 4.025% * 0.1706% (0.41 0.02 0.02) = 0.012% HZ2 TRP 51 - HN THR 46 13.46 +/- 2.76 1.617% * 0.1706% (0.41 0.02 0.02) = 0.005% HN ARG+ 84 - HN THR 46 21.11 +/- 3.63 0.211% * 0.3925% (0.94 0.02 0.02) = 0.001% Distance limit 3.90 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 = 4.17, residual support = 14.0: * O HB THR 46 - HN THR 46 2.32 +/- 0.44 95.662% * 99.5833% (0.99 10.0 4.17 13.96) = 99.996% kept HA LYS+ 55 - HN THR 46 13.85 +/- 2.82 2.373% * 0.0996% (0.99 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN THR 46 16.29 +/- 3.20 0.666% * 0.0593% (0.59 1.0 0.02 0.02) = 0.000% HA SER 77 - HN THR 46 21.76 +/- 4.20 0.232% * 0.0730% (0.73 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN THR 46 16.27 +/- 2.53 0.427% * 0.0376% (0.37 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN THR 46 23.27 +/- 5.94 0.258% * 0.0609% (0.61 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN THR 46 20.69 +/- 3.36 0.231% * 0.0413% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 46 23.98 +/- 4.36 0.151% * 0.0450% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.21, 7.79, 118.77 ppm): 13 chemical-shift based assignments, quality = 0.989, support = 4.74, residual support = 20.7: * T HN GLU- 45 - HN THR 46 2.53 +/- 0.48 78.831% * 98.6035% (0.99 10.00 4.75 20.76) = 99.850% kept HN SER 49 - HN THR 46 5.32 +/- 0.67 13.102% * 0.8657% (0.31 1.00 0.56 0.02) = 0.146% kept HN ALA 33 - HN THR 46 13.86 +/- 3.41 1.228% * 0.0603% (0.61 1.00 0.02 0.02) = 0.001% HN ALA 11 - HN THR 46 19.86 +/- 4.67 0.652% * 0.0960% (0.96 1.00 0.02 0.02) = 0.001% HN VAL 105 - HN THR 46 17.44 +/- 3.94 0.618% * 0.0863% (0.87 1.00 0.02 0.02) = 0.001% HN LEU 67 - HN THR 46 9.48 +/- 1.89 2.636% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HN THR 46 18.58 +/- 4.19 0.348% * 0.0831% (0.83 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN THR 46 17.96 +/- 3.69 0.348% * 0.0831% (0.83 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN THR 46 12.41 +/- 1.93 1.104% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN THR 46 20.47 +/- 4.86 0.363% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN THR 46 21.54 +/- 4.83 0.332% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HN MET 118 - HN THR 46 19.65 +/- 4.21 0.269% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN THR 46 23.76 +/- 4.07 0.168% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.16 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 = 3.93, residual support = 13.0: O HA THR 46 - HN THR 46 2.77 +/- 0.11 67.107% * 84.3995% (0.65 10.0 3.97 13.96) = 92.990% kept HA LYS+ 44 - HN THR 46 4.37 +/- 1.15 28.275% * 15.0859% (0.68 1.0 3.38 0.33) = 7.003% kept HA ALA 70 - HN THR 46 13.86 +/- 2.99 1.431% * 0.1293% (0.99 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN THR 46 16.29 +/- 3.20 0.540% * 0.1299% (0.99 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN THR 46 11.07 +/- 2.29 1.459% * 0.0445% (0.34 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN THR 46 18.13 +/- 3.74 0.437% * 0.1170% (0.90 1.0 0.02 0.02) = 0.001% HA ARG+ 53 - HN THR 46 15.83 +/- 2.48 0.517% * 0.0403% (0.31 1.0 0.02 0.02) = 0.000% HB THR 106 - HN THR 46 20.74 +/- 3.86 0.235% * 0.0536% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.07, 7.79, 118.77 ppm): 12 chemical-shift based assignments, quality = 0.308, support = 4.15, residual support = 20.7: * HB2 GLU- 45 - HN THR 46 3.54 +/- 0.68 63.990% * 91.7224% (0.31 4.17 20.76) = 99.601% kept HB2 LEU 43 - HN THR 46 6.41 +/- 1.14 18.734% * 0.6936% (0.49 0.02 0.02) = 0.221% kept HG3 ARG+ 53 - HN THR 46 15.15 +/- 3.05 2.117% * 1.3480% (0.94 0.02 0.02) = 0.048% HB3 LYS+ 120 - HN THR 46 22.33 +/- 4.93 0.987% * 1.3753% (0.96 0.02 0.02) = 0.023% HB3 GLU- 75 - HN THR 46 17.82 +/- 4.00 0.863% * 1.3155% (0.92 0.02 0.02) = 0.019% HB VAL 65 - HN THR 46 12.32 +/- 3.04 3.801% * 0.2820% (0.20 0.02 0.02) = 0.018% HB3 GLU- 10 - HN THR 46 19.80 +/- 4.72 2.893% * 0.3553% (0.25 0.02 0.02) = 0.017% HD3 LYS+ 110 - HN THR 46 23.68 +/- 6.31 1.003% * 0.9219% (0.65 0.02 0.02) = 0.016% HA1 GLY 58 - HN THR 46 11.81 +/- 1.73 2.716% * 0.2230% (0.16 0.02 0.02) = 0.010% HB VAL 125 - HN THR 46 24.90 +/- 7.66 0.919% * 0.6389% (0.45 0.02 0.02) = 0.010% HB2 LYS+ 110 - HN THR 46 22.81 +/- 5.44 0.653% * 0.8068% (0.57 0.02 0.02) = 0.009% HB VAL 87 - HN THR 46 18.63 +/- 4.33 1.324% * 0.3173% (0.22 0.02 0.02) = 0.007% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.22, 7.79, 118.77 ppm): 14 chemical-shift based assignments, quality = 0.825, support = 0.02, residual support = 0.0751: HB2 GLU- 50 - HN THR 46 9.18 +/- 2.05 22.149% * 10.2297% (1.00 0.02 0.19) = 31.539% kept HG3 GLU- 18 - HN THR 46 15.36 +/- 4.32 9.453% * 10.2297% (1.00 0.02 0.02) = 13.461% kept HB3 PRO 52 - HN THR 46 14.77 +/- 2.03 5.412% * 8.8932% (0.87 0.02 0.02) = 6.699% kept HG2 GLU- 56 - HN THR 46 14.29 +/- 4.32 13.628% * 3.4972% (0.34 0.02 0.02) = 6.634% kept HG3 GLU- 107 - HN THR 46 24.12 +/- 4.77 4.299% * 10.2524% (1.00 0.02 0.02) = 6.135% kept HA1 GLY 58 - HN THR 46 11.81 +/- 1.73 11.770% * 3.6955% (0.36 0.02 0.02) = 6.054% kept HG3 MET 126 - HN THR 46 24.49 +/- 9.99 4.555% * 9.4642% (0.92 0.02 0.02) = 6.001% kept HG3 MET 118 - HN THR 46 20.53 +/- 4.86 3.505% * 9.6984% (0.94 0.02 0.02) = 4.731% kept HG3 GLU- 54 - HN THR 46 15.51 +/- 3.21 5.336% * 6.2184% (0.61 0.02 0.02) = 4.618% kept HG3 GLU- 109 - HN THR 46 22.41 +/- 5.80 3.109% * 9.8943% (0.96 0.02 0.02) = 4.282% kept HG3 GLU- 10 - HN THR 46 19.52 +/- 5.25 6.623% * 3.8478% (0.37 0.02 0.02) = 3.547% kept HG3 GLU- 75 - HN THR 46 19.16 +/- 4.04 2.854% * 6.6323% (0.65 0.02 0.02) = 2.635% kept HB2 LYS+ 113 - HN THR 46 21.64 +/- 4.59 3.137% * 4.5965% (0.45 0.02 0.02) = 2.007% kept HG2 MET 126 - HN THR 46 24.76 +/-10.01 4.170% * 2.8506% (0.28 0.02 0.02) = 1.655% kept Distance limit 4.55 A violated in 16 structures by 2.78 A, eliminated. Peak unassigned. Peak 715 (1.31, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 4.2, residual support = 14.0: * QG2 THR 46 - HN THR 46 3.33 +/- 0.43 89.185% * 98.6575% (0.92 4.20 13.96) = 99.953% kept QB ALA 103 - HN THR 46 12.15 +/- 3.39 6.204% * 0.4254% (0.83 0.02 0.02) = 0.030% HB2 LYS+ 55 - HN THR 46 14.08 +/- 3.36 2.104% * 0.3698% (0.73 0.02 0.02) = 0.009% HG LEU 74 - HN THR 46 14.49 +/- 2.97 1.477% * 0.3562% (0.70 0.02 0.02) = 0.006% HB3 LEU 74 - HN THR 46 15.60 +/- 2.67 1.029% * 0.1911% (0.37 0.02 0.02) = 0.002% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 716 (3.81, 7.79, 118.77 ppm): 9 chemical-shift based assignments, quality = 0.971, support = 2.77, residual support = 19.8: * O HA GLU- 45 - HN THR 46 3.50 +/- 0.13 50.555% * 90.7750% (1.00 10.0 2.75 20.76) = 95.197% kept HA LYS+ 44 - HN THR 46 4.37 +/- 1.15 34.710% * 6.0710% (0.40 1.0 3.38 0.33) = 4.371% kept HA ILE 48 - HN THR 46 6.83 +/- 0.54 7.366% * 2.7439% (0.67 1.0 0.90 0.02) = 0.419% kept HB3 SER 41 - HN THR 46 8.71 +/- 1.09 4.320% * 0.0906% (1.00 1.0 0.02 0.02) = 0.008% HA ASN 89 - HN THR 46 16.29 +/- 3.20 0.802% * 0.0776% (0.85 1.0 0.02 0.02) = 0.001% HA2 GLY 92 - HN THR 46 20.46 +/- 4.70 0.843% * 0.0514% (0.57 1.0 0.02 0.02) = 0.001% HD3 PRO 116 - HN THR 46 19.11 +/- 4.11 0.595% * 0.0694% (0.76 1.0 0.02 0.02) = 0.001% HD3 PRO 112 - HN THR 46 22.22 +/- 4.91 0.351% * 0.0838% (0.92 1.0 0.02 0.02) = 0.001% HA VAL 13 - HN THR 46 20.11 +/- 3.78 0.458% * 0.0373% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 717 (3.68, 8.24, 118.99 ppm): 12 chemical-shift based assignments, quality = 0.83, support = 2.41, residual support = 6.76: * O HA LYS+ 81 - HN LYS+ 81 2.74 +/- 0.07 85.371% * 88.2655% (0.83 10.0 2.40 6.77) = 99.126% kept HA ASN 89 - HN THR 106 7.45 +/- 1.13 5.986% * 10.9826% (0.63 1.0 3.28 5.73) = 0.865% kept HA SER 27 - HN LYS+ 81 21.67 +/- 6.15 3.228% * 0.0852% (0.80 1.0 0.02 0.02) = 0.004% HA LYS+ 81 - HN THR 106 12.54 +/- 4.46 2.219% * 0.0963% (0.91 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN LYS+ 81 13.72 +/- 2.12 0.872% * 0.0614% (0.58 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN THR 106 18.12 +/- 3.29 0.433% * 0.0962% (0.91 1.0 0.02 0.02) = 0.001% HA SER 27 - HN THR 106 18.55 +/- 3.66 0.416% * 0.0930% (0.88 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HN LYS+ 81 24.94 +/- 5.53 0.389% * 0.0835% (0.79 1.0 0.02 0.02) = 0.000% HD2 PRO 52 - HN THR 106 22.11 +/- 4.22 0.290% * 0.0911% (0.86 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 81 22.20 +/- 4.17 0.234% * 0.0882% (0.83 1.0 0.02 0.02) = 0.000% HB2 HIS+ 4 - HN LYS+ 81 26.40 +/- 7.94 0.362% * 0.0272% (0.26 1.0 0.02 0.02) = 0.000% HB2 HIS+ 4 - HN THR 106 23.37 +/- 5.68 0.199% * 0.0297% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.64, 8.24, 118.99 ppm): 20 chemical-shift based assignments, quality = 0.55, support = 1.88, residual support = 4.15: HG3 ARG+ 84 - HN LYS+ 81 5.06 +/- 2.03 33.075% * 43.7718% (0.54 2.34 5.42) = 72.280% kept HG3 ARG+ 84 - HN THR 106 10.29 +/- 4.27 14.735% * 18.1147% (0.59 0.89 1.44) = 13.327% kept HB2 HIS+ 8 - HN LYS+ 81 26.58 +/- 7.38 8.531% * 14.0533% (0.54 0.75 0.62) = 5.986% kept HB3 MET 97 - HN LYS+ 81 16.54 +/- 4.35 9.030% * 9.4157% (0.72 0.37 0.02) = 4.245% kept HB3 ARG+ 22 - HN LYS+ 81 19.26 +/- 7.04 9.018% * 4.6775% (0.77 0.17 0.02) = 2.106% kept HG3 LYS+ 78 - HN LYS+ 81 8.17 +/- 1.70 6.563% * 5.3510% (0.21 0.74 0.02) = 1.753% kept HG12 ILE 101 - HN THR 106 11.14 +/- 2.82 3.867% * 0.3327% (0.48 0.02 0.02) = 0.064% HB3 MET 97 - HN THR 106 13.20 +/- 4.16 2.237% * 0.5485% (0.79 0.02 0.02) = 0.061% HB ILE 100 - HN THR 106 13.51 +/- 2.78 1.844% * 0.3327% (0.48 0.02 0.02) = 0.031% HG12 ILE 101 - HN LYS+ 81 12.83 +/- 2.05 1.657% * 0.3048% (0.44 0.02 0.02) = 0.025% HB ILE 100 - HN LYS+ 81 15.65 +/- 3.34 1.483% * 0.3048% (0.44 0.02 0.02) = 0.023% HB3 ARG+ 22 - HN THR 106 16.55 +/- 2.64 0.618% * 0.5837% (0.84 0.02 0.02) = 0.018% HB2 LEU 67 - HN THR 106 16.34 +/- 3.05 0.891% * 0.3327% (0.48 0.02 0.02) = 0.015% HG3 LYS+ 78 - HN THR 106 15.22 +/- 5.25 1.768% * 0.1577% (0.23 0.02 0.02) = 0.014% HB3 MET 126 - HN LYS+ 81 18.58 +/- 6.11 2.101% * 0.1290% (0.19 0.02 0.02) = 0.014% HG LEU 23 - HN THR 106 17.07 +/- 2.76 0.600% * 0.3835% (0.55 0.02 0.02) = 0.011% HG LEU 23 - HN LYS+ 81 20.66 +/- 4.15 0.513% * 0.3514% (0.50 0.02 0.02) = 0.009% HB2 LEU 67 - HN LYS+ 81 21.10 +/- 4.31 0.525% * 0.3048% (0.44 0.02 0.02) = 0.008% HB2 HIS+ 8 - HN THR 106 23.45 +/- 5.50 0.336% * 0.4090% (0.59 0.02 0.02) = 0.007% HB3 MET 126 - HN THR 106 20.37 +/- 6.76 0.608% * 0.1408% (0.20 0.02 0.02) = 0.004% Distance limit 3.63 A violated in 0 structures by 0.27 A, kept. Peak 719 (7.53, 8.24, 118.99 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 2.52, residual support = 5.04: * T HN ASP- 82 - HN LYS+ 81 2.79 +/- 0.28 96.411% * 98.9203% (0.83 10.00 2.52 5.05) = 99.959% kept T HN ASP- 82 - HN THR 106 12.27 +/- 4.42 3.589% * 1.0797% (0.91 10.00 0.02 0.02) = 0.041% Distance limit 4.50 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 = 0.478, support = 4.41, residual support = 15.3: * T HN VAL 80 - HN LYS+ 81 2.66 +/- 0.27 69.939% * 89.0188% (0.47 10.00 4.52 15.72) = 96.355% kept HN VAL 73 - HN THR 106 8.81 +/- 4.76 23.843% * 9.7224% (0.66 1.00 1.56 3.45) = 3.588% kept T HN VAL 80 - HN THR 106 13.32 +/- 4.91 3.485% * 0.9716% (0.51 10.00 0.02 0.02) = 0.052% HN VAL 73 - HN LYS+ 81 12.12 +/- 3.16 2.200% * 0.1142% (0.60 1.00 0.02 0.02) = 0.004% HN THR 39 - HN THR 106 19.48 +/- 4.01 0.328% * 0.0903% (0.48 1.00 0.02 0.02) = 0.000% HN THR 39 - HN LYS+ 81 24.63 +/- 5.13 0.205% * 0.0827% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 721 (4.49, 8.24, 118.99 ppm): 24 chemical-shift based assignments, quality = 0.61, support = 2.12, residual support = 2.91: HA ASN 89 - HN THR 106 7.45 +/- 1.13 8.962% * 34.6086% (0.56 3.28 5.73) = 32.689% kept HA VAL 73 - HN THR 106 8.98 +/- 3.57 10.606% * 23.2327% (0.43 2.83 3.45) = 25.969% kept HA ASN 76 - HN LYS+ 81 8.90 +/- 3.41 12.268% * 13.9392% (0.83 0.89 0.58) = 18.022% kept HA CYS 123 - HN LYS+ 81 14.26 +/- 7.83 13.242% * 8.1389% (0.80 0.54 0.11) = 11.358% kept HA SER 77 - HN LYS+ 81 8.65 +/- 1.23 5.862% * 13.9119% (0.75 0.99 0.23) = 8.595% kept HA ALA 103 - HN THR 106 7.87 +/- 0.77 6.913% * 2.3223% (0.31 0.40 0.02) = 1.692% kept HA PRO 86 - HN THR 106 9.98 +/- 3.28 8.609% * 1.1989% (0.23 0.28 0.02) = 1.088% kept HA SER 77 - HN THR 106 14.22 +/- 4.49 4.531% * 0.3073% (0.81 0.02 0.02) = 0.147% kept HA ASN 76 - HN THR 106 12.98 +/- 3.85 2.356% * 0.3419% (0.91 0.02 0.02) = 0.085% HA CYS 123 - HN THR 106 17.90 +/- 5.03 2.072% * 0.3307% (0.88 0.02 0.02) = 0.072% HA LYS+ 32 - HN THR 106 14.17 +/- 4.44 5.681% * 0.1058% (0.28 0.02 0.02) = 0.063% HA VAL 73 - HN LYS+ 81 11.73 +/- 2.53 3.308% * 0.1503% (0.40 0.02 0.02) = 0.052% HA ASN 89 - HN LYS+ 81 13.72 +/- 2.12 1.475% * 0.1934% (0.51 0.02 0.02) = 0.030% HA LYS+ 55 - HN THR 106 20.26 +/- 6.42 1.460% * 0.1803% (0.48 0.02 0.02) = 0.028% HA ILE 101 - HN THR 106 10.98 +/- 2.49 3.736% * 0.0600% (0.16 0.02 0.02) = 0.024% HB THR 46 - HN THR 106 19.99 +/- 4.72 0.808% * 0.1803% (0.48 0.02 0.02) = 0.015% HA ALA 103 - HN LYS+ 81 14.57 +/- 2.59 1.247% * 0.1071% (0.28 0.02 0.02) = 0.014% HA PRO 86 - HN LYS+ 81 12.16 +/- 1.23 1.699% * 0.0783% (0.21 0.02 0.02) = 0.014% HA ILE 100 - HN THR 106 13.38 +/- 2.47 1.364% * 0.0678% (0.18 0.02 0.02) = 0.010% HA ILE 101 - HN LYS+ 81 13.19 +/- 2.17 1.569% * 0.0550% (0.15 0.02 0.02) = 0.009% HA ILE 100 - HN LYS+ 81 15.26 +/- 3.40 1.187% * 0.0621% (0.16 0.02 0.02) = 0.008% HA LYS+ 55 - HN LYS+ 81 23.96 +/- 5.59 0.419% * 0.1652% (0.44 0.02 0.02) = 0.007% HB THR 46 - HN LYS+ 81 24.17 +/- 4.70 0.257% * 0.1652% (0.44 0.02 0.02) = 0.004% HA LYS+ 32 - HN LYS+ 81 21.33 +/- 2.69 0.369% * 0.0969% (0.26 0.02 0.02) = 0.004% Distance limit 4.46 A violated in 1 structures by 0.38 A, kept. Peak 722 (1.72, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.809, support = 0.02, residual support = 0.02: HB2 GLN 16 - HN THR 106 14.52 +/- 4.02 30.143% * 19.0073% (0.88 0.02 0.02) = 33.428% kept HB ILE 48 - HN THR 106 18.20 +/- 2.77 17.511% * 19.6515% (0.91 0.02 0.02) = 20.077% kept HB2 GLN 16 - HN LYS+ 81 20.27 +/- 3.28 13.283% * 17.4138% (0.80 0.02 0.02) = 13.496% kept HB ILE 48 - HN LYS+ 81 22.49 +/- 3.96 11.497% * 18.0040% (0.83 0.02 0.02) = 12.077% kept HB3 GLU- 50 - HN THR 106 19.93 +/- 3.98 14.925% * 13.5288% (0.62 0.02 0.02) = 11.781% kept HB3 GLU- 50 - HN LYS+ 81 23.09 +/- 5.26 12.641% * 12.3946% (0.57 0.02 0.02) = 9.141% kept Distance limit 3.86 A violated in 19 structures by 8.17 A, eliminated. Peak unassigned. Peak 723 (4.28, 8.24, 118.99 ppm): 30 chemical-shift based assignments, quality = 0.85, support = 3.72, residual support = 24.2: O HA THR 106 - HN THR 106 2.87 +/- 0.06 44.387% * 71.6040% (0.86 10.0 3.78 25.08) = 96.122% kept HA VAL 73 - HN THR 106 8.98 +/- 3.57 5.986% * 7.4351% (0.63 1.0 2.83 3.45) = 1.346% kept HA ASN 89 - HN THR 106 7.45 +/- 1.13 3.426% * 10.8867% (0.80 1.0 3.28 5.73) = 1.128% kept HA PRO 104 - HN THR 106 5.76 +/- 0.64 6.334% * 2.0377% (0.34 1.0 1.43 2.21) = 0.390% kept HA ARG+ 84 - HN THR 106 9.70 +/- 4.42 7.824% * 1.3819% (0.69 1.0 0.48 1.44) = 0.327% kept HA ARG+ 84 - HN LYS+ 81 6.45 +/- 0.92 4.705% * 1.9874% (0.64 1.0 0.75 5.42) = 0.283% kept HA SER 85 - HN THR 106 8.57 +/- 3.48 6.437% * 1.1372% (0.79 1.0 0.35 0.02) = 0.221% kept HA SER 85 - HN LYS+ 81 9.66 +/- 1.22 1.808% * 0.9236% (0.72 1.0 0.31 0.02) = 0.051% HA LEU 90 - HN THR 106 9.38 +/- 1.79 2.058% * 0.8077% (0.76 1.0 0.26 0.02) = 0.050% HA GLU- 75 - HN THR 106 11.71 +/- 3.36 2.437% * 0.6607% (0.41 1.0 0.39 0.02) = 0.049% HA GLU- 75 - HN LYS+ 81 10.04 +/- 2.16 1.595% * 0.2977% (0.37 1.0 0.19 0.02) = 0.014% HA ALA 91 - HN THR 106 9.53 +/- 2.19 2.688% * 0.0679% (0.81 1.0 0.02 0.02) = 0.006% HA THR 106 - HN LYS+ 81 13.01 +/- 4.63 1.185% * 0.0656% (0.79 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN LYS+ 81 11.73 +/- 2.53 1.199% * 0.0481% (0.58 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN LYS+ 81 14.84 +/- 3.75 0.833% * 0.0622% (0.75 1.0 0.02 0.02) = 0.002% HA PRO 104 - HN LYS+ 81 13.29 +/- 3.61 1.798% * 0.0260% (0.31 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN LYS+ 81 14.61 +/- 3.62 0.726% * 0.0579% (0.70 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 81 13.72 +/- 2.12 0.520% * 0.0608% (0.73 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN THR 106 13.18 +/- 3.56 1.386% * 0.0133% (0.16 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN THR 106 18.93 +/- 4.75 0.298% * 0.0606% (0.73 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN THR 106 19.74 +/- 4.07 0.273% * 0.0657% (0.79 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN LYS+ 81 22.88 +/- 6.69 0.323% * 0.0555% (0.67 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN THR 106 22.75 +/- 4.84 0.160% * 0.0657% (0.79 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 81 23.54 +/- 5.39 0.141% * 0.0602% (0.72 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 25.73 +/- 5.35 0.139% * 0.0602% (0.72 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 20.50 +/- 6.31 0.390% * 0.0189% (0.23 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 16.03 +/- 2.64 0.343% * 0.0117% (0.14 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 81 17.94 +/- 3.04 0.259% * 0.0121% (0.15 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 21.11 +/- 4.16 0.214% * 0.0107% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 24.05 +/- 6.06 0.129% * 0.0173% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.48, 8.24, 118.99 ppm): 10 chemical-shift based assignments, quality = 0.282, support = 1.36, residual support = 2.34: HG LEU 74 - HN THR 106 10.15 +/- 2.61 13.586% * 52.5073% (0.23 2.32 0.91) = 42.241% kept HD3 LYS+ 108 - HN THR 106 6.72 +/- 2.83 33.657% * 17.3682% (0.20 0.87 5.65) = 34.614% kept QB ALA 70 - HN THR 106 11.15 +/- 3.47 11.481% * 16.9188% (0.84 0.20 0.02) = 11.502% kept HB2 LYS+ 72 - HN THR 106 9.98 +/- 4.65 23.704% * 7.7868% (0.14 0.56 0.02) = 10.930% kept QB ALA 70 - HN LYS+ 81 15.49 +/- 3.06 2.755% * 1.5158% (0.77 0.02 0.02) = 0.247% kept HB3 LEU 67 - HN THR 106 16.19 +/- 2.79 1.805% * 1.4971% (0.76 0.02 0.02) = 0.160% kept HB2 LYS+ 72 - HN LYS+ 81 13.98 +/- 3.78 6.575% * 0.2534% (0.13 0.02 0.02) = 0.099% HB3 LEU 67 - HN LYS+ 81 21.10 +/- 4.12 0.982% * 1.3716% (0.70 0.02 0.02) = 0.080% HG LEU 74 - HN LYS+ 81 12.17 +/- 1.42 3.050% * 0.4154% (0.21 0.02 0.02) = 0.075% HD3 LYS+ 108 - HN LYS+ 81 16.22 +/- 5.26 2.405% * 0.3656% (0.19 0.02 0.02) = 0.052% Distance limit 4.91 A violated in 0 structures by 0.15 A, kept. Peak 725 (7.20, 8.34, 118.74 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 4.14, residual support = 13.8: * HN TRP 51 - HN GLU- 50 3.50 +/- 0.95 90.243% * 58.4806% (0.91 4.22 13.85) = 92.871% kept HH2 TRP 51 - HN GLU- 50 8.19 +/- 1.50 9.757% * 41.5194% (0.91 3.00 13.85) = 7.129% kept Distance limit 4.08 A violated in 0 structures by 0.13 A, kept. Peak 726 (2.35, 8.34, 118.74 ppm): 6 chemical-shift based assignments, quality = 0.841, support = 3.91, residual support = 27.7: * HG3 GLU- 50 - HN GLU- 50 3.81 +/- 0.54 60.382% * 86.9131% (0.86 4.14 29.56) = 93.115% kept HA1 GLY 58 - HN GLU- 50 6.86 +/- 2.89 31.862% * 12.1124% (0.61 0.81 2.64) = 6.847% kept HB2 HIS+ 3 - HN GLU- 50 18.51 +/- 8.46 5.464% * 0.3129% (0.64 0.02 0.02) = 0.030% HB2 CYS 121 - HN GLU- 50 21.55 +/- 5.56 0.550% * 0.4794% (0.98 0.02 0.02) = 0.005% HB2 TYR 83 - HN GLU- 50 18.69 +/- 4.72 1.243% * 0.1077% (0.22 0.02 0.02) = 0.002% HB2 LYS+ 78 - HN GLU- 50 21.83 +/- 4.04 0.499% * 0.0746% (0.15 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.10 A, kept. Peak 727 (1.73, 8.34, 118.74 ppm): 6 chemical-shift based assignments, quality = 0.981, support = 3.71, residual support = 28.8: * O HB3 GLU- 50 - HN GLU- 50 3.48 +/- 0.56 66.835% * 93.3753% (0.99 10.0 3.76 29.56) = 97.006% kept HB ILE 48 - HN GLU- 50 5.17 +/- 0.93 29.611% * 6.5000% (0.72 1.0 1.92 3.58) = 2.992% kept HB2 GLN 16 - HN GLU- 50 15.87 +/- 3.71 1.265% * 0.0491% (0.52 1.0 0.02 0.02) = 0.001% HB VAL 94 - HN GLU- 50 17.77 +/- 2.43 0.945% * 0.0288% (0.31 1.0 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN GLU- 50 19.29 +/- 5.30 0.880% * 0.0260% (0.27 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 50 20.95 +/- 4.69 0.463% * 0.0208% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.22, 8.34, 118.74 ppm): 14 chemical-shift based assignments, quality = 0.986, support = 4.91, residual support = 29.4: O HB2 GLU- 50 - HN GLU- 50 2.78 +/- 0.42 58.951% * 97.7689% (0.99 10.0 4.92 29.56) = 99.558% kept HA1 GLY 58 - HN GLU- 50 6.86 +/- 2.89 17.177% * 1.4126% (0.35 1.0 0.81 2.64) = 0.419% kept HG2 GLU- 56 - HN GLU- 50 9.45 +/- 2.81 10.268% * 0.0302% (0.31 1.0 0.02 0.55) = 0.005% HB3 PRO 52 - HN GLU- 50 8.57 +/- 0.92 3.656% * 0.0817% (0.83 1.0 0.02 0.02) = 0.005% HG3 GLU- 54 - HN GLU- 50 10.22 +/- 2.12 3.251% * 0.0632% (0.64 1.0 0.02 0.02) = 0.004% HG3 MET 126 - HN GLU- 50 24.87 +/-10.92 1.196% * 0.0925% (0.94 1.0 0.02 0.02) = 0.002% HG3 GLU- 109 - HN GLU- 50 22.25 +/- 5.35 1.130% * 0.0958% (0.97 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HN GLU- 50 16.04 +/- 3.45 0.936% * 0.0969% (0.98 1.0 0.02 0.02) = 0.002% HG3 GLU- 107 - HN GLU- 50 24.25 +/- 4.29 0.697% * 0.0976% (0.99 1.0 0.02 0.02) = 0.001% HG2 MET 126 - HN GLU- 50 25.26 +/-11.01 1.157% * 0.0302% (0.31 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HN GLU- 50 20.58 +/- 3.86 0.301% * 0.0903% (0.91 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 50 18.78 +/- 4.46 0.439% * 0.0593% (0.60 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 50 21.53 +/- 5.01 0.402% * 0.0476% (0.48 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 50 19.65 +/- 4.90 0.439% * 0.0333% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.38 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 = 4.14, residual support = 29.6: O HA GLU- 50 - HN GLU- 50 2.77 +/- 0.19 84.793% * 99.0009% (0.95 10.0 4.14 29.56) = 99.984% kept HA VAL 99 - HN GLU- 50 13.58 +/- 2.95 5.426% * 0.0890% (0.86 1.0 0.02 0.02) = 0.006% HA ALA 103 - HN GLU- 50 14.52 +/- 3.79 2.389% * 0.0920% (0.89 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN GLU- 50 16.04 +/- 2.99 0.641% * 0.2973% (0.65 1.0 0.09 0.02) = 0.002% HA ILE 100 - HN GLU- 50 13.42 +/- 3.07 1.397% * 0.1017% (0.98 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HN GLU- 50 13.76 +/- 2.93 1.379% * 0.0947% (0.91 1.0 0.02 0.02) = 0.002% HA ILE 101 - HN GLU- 50 13.90 +/- 2.49 0.907% * 0.1024% (0.99 1.0 0.02 0.02) = 0.001% HB THR 24 - HN GLU- 50 12.35 +/- 2.67 1.713% * 0.0203% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN GLU- 50 19.35 +/- 3.14 0.323% * 0.0990% (0.95 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 50 17.16 +/- 3.03 0.464% * 0.0669% (0.64 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 50 20.28 +/- 3.64 0.286% * 0.0180% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLU- 50 22.51 +/- 4.81 0.282% * 0.0180% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.375, support = 2.17, residual support = 2.72: HA ILE 48 - HN GLU- 50 4.21 +/- 0.73 75.943% * 30.3848% (0.13 2.76 3.58) = 71.081% kept HA LYS+ 44 - HN GLU- 50 9.38 +/- 2.10 15.927% * 57.5809% (0.97 0.72 0.61) = 28.250% kept HA ASN 89 - HN GLU- 50 16.04 +/- 2.99 2.280% * 7.0244% (0.97 0.09 0.02) = 0.493% kept HA ALA 93 - HN GLU- 50 20.21 +/- 3.59 1.091% * 1.6123% (0.98 0.02 0.02) = 0.054% HA1 GLY 114 - HN GLU- 50 19.36 +/- 4.61 1.739% * 0.9209% (0.56 0.02 0.02) = 0.049% HB3 SER 77 - HN GLU- 50 21.23 +/- 3.97 0.874% * 1.5722% (0.96 0.02 0.02) = 0.042% HB THR 95 - HN GLU- 50 19.38 +/- 3.25 1.103% * 0.4523% (0.27 0.02 0.02) = 0.015% HA1 GLY 92 - HN GLU- 50 20.08 +/- 3.40 1.042% * 0.4523% (0.27 0.02 0.02) = 0.015% Distance limit 4.65 A violated in 0 structures by 0.06 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 = 0.964, support = 3.15, residual support = 6.58: * HB2 SER 49 - HN GLU- 50 3.84 +/- 0.78 78.231% * 81.6067% (0.97 3.22 6.75) = 97.273% kept HA LYS+ 44 - HN GLU- 50 9.38 +/- 2.10 11.227% * 15.2624% (0.81 0.72 0.61) = 2.611% kept HA ASN 89 - HN GLU- 50 16.04 +/- 2.99 2.266% * 2.2860% (0.99 0.09 0.02) = 0.079% HA LYS+ 63 - HN GLU- 50 11.85 +/- 2.07 4.539% * 0.4323% (0.83 0.02 0.02) = 0.030% HB3 SER 85 - HN GLU- 50 18.69 +/- 4.17 1.358% * 0.1765% (0.34 0.02 0.02) = 0.004% HB3 SER 77 - HN GLU- 50 21.23 +/- 3.97 0.832% * 0.1562% (0.30 0.02 0.02) = 0.002% HA ALA 70 - HN GLU- 50 17.35 +/- 3.26 1.546% * 0.0799% (0.15 0.02 0.02) = 0.002% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 733 (1.53, 8.23, 118.79 ppm): 36 chemical-shift based assignments, quality = 0.812, support = 2.12, residual support = 14.9: * QG2 VAL 80 - HN LYS+ 81 2.99 +/- 0.88 33.848% * 73.5256% (0.86 2.17 15.72) = 94.054% kept HG3 LYS+ 72 - HN THR 106 10.44 +/- 5.62 10.376% * 4.7761% (0.13 0.90 0.02) = 1.873% kept HG LEU 43 - HN GLU- 45 5.78 +/- 0.89 8.130% * 4.1220% (0.05 1.99 4.55) = 1.267% kept HD3 LYS+ 108 - HN THR 106 6.72 +/- 2.83 11.199% * 2.3165% (0.07 0.87 5.65) = 0.980% kept HG LEU 74 - HN THR 106 10.15 +/- 2.61 3.671% * 6.3326% (0.07 2.32 0.91) = 0.879% kept HB3 LEU 90 - HN THR 106 10.12 +/- 2.61 7.092% * 1.7641% (0.12 0.37 0.02) = 0.473% kept HB2 LYS+ 72 - HN THR 106 9.98 +/- 4.65 3.937% * 2.1623% (0.10 0.56 0.02) = 0.322% kept QG2 VAL 80 - HN THR 106 10.36 +/- 3.98 5.338% * 0.3449% (0.44 0.02 0.02) = 0.070% HG LEU 9 - HN LYS+ 81 26.40 +/- 5.55 0.429% * 0.6071% (0.77 0.02 0.02) = 0.010% HB3 LEU 9 - HN LYS+ 81 26.14 +/- 6.29 1.047% * 0.1882% (0.24 0.02 0.02) = 0.007% HG3 LYS+ 72 - HN LYS+ 81 14.73 +/- 3.90 0.836% * 0.2089% (0.26 0.02 0.02) = 0.007% HB2 LYS+ 72 - HN LYS+ 81 13.98 +/- 3.78 1.151% * 0.1507% (0.19 0.02 0.02) = 0.007% HB3 LEU 23 - HN LYS+ 81 20.85 +/- 4.60 0.251% * 0.5655% (0.72 0.02 0.02) = 0.005% QG2 THR 24 - HN LYS+ 81 19.04 +/- 4.64 0.395% * 0.3295% (0.42 0.02 0.02) = 0.005% HB3 LEU 90 - HN LYS+ 81 15.21 +/- 3.73 0.656% * 0.1882% (0.24 0.02 0.02) = 0.005% QG2 THR 24 - HN THR 106 16.55 +/- 3.42 0.708% * 0.1679% (0.21 0.02 0.02) = 0.004% HG LEU 9 - HN THR 106 22.80 +/- 5.57 0.353% * 0.3093% (0.39 0.02 0.02) = 0.004% HG LEU 43 - HN LYS+ 81 22.37 +/- 4.55 0.255% * 0.4106% (0.52 0.02 0.02) = 0.004% HG LEU 43 - HN THR 106 17.56 +/- 3.09 0.469% * 0.2092% (0.26 0.02 0.02) = 0.004% HB3 LEU 23 - HN THR 106 17.39 +/- 3.16 0.340% * 0.2881% (0.36 0.02 0.02) = 0.004% HG LEU 74 - HN LYS+ 81 12.17 +/- 1.42 0.760% * 0.1073% (0.14 0.02 0.02) = 0.003% HG13 ILE 29 - HN GLU- 45 10.36 +/- 2.66 2.276% * 0.0256% (0.03 0.02 0.02) = 0.002% HD3 LYS+ 108 - HN LYS+ 81 16.22 +/- 5.26 0.526% * 0.1045% (0.13 0.02 0.02) = 0.002% HB3 LEU 9 - HN THR 106 22.61 +/- 6.23 0.531% * 0.0959% (0.12 0.02 0.02) = 0.002% HG13 ILE 29 - HN LYS+ 81 22.10 +/- 4.80 0.163% * 0.2541% (0.32 0.02 0.02) = 0.002% HG13 ILE 29 - HN THR 106 17.68 +/- 2.34 0.314% * 0.1295% (0.16 0.02 0.02) = 0.002% HB3 LEU 23 - HN GLU- 45 14.17 +/- 2.23 0.603% * 0.0571% (0.07 0.02 0.02) = 0.001% HG LEU 9 - HN GLU- 45 17.60 +/- 5.32 0.420% * 0.0613% (0.08 0.02 0.02) = 0.001% QG2 VAL 80 - HN GLU- 45 18.60 +/- 3.59 0.344% * 0.0683% (0.09 0.02 0.02) = 0.001% QG2 THR 24 - HN GLU- 45 14.68 +/- 2.39 0.540% * 0.0333% (0.04 0.02 0.02) = 0.001% HG3 LYS+ 72 - HN GLU- 45 14.41 +/- 3.56 0.644% * 0.0211% (0.03 0.02 0.02) = 0.001% HB2 LYS+ 72 - HN GLU- 45 14.30 +/- 3.07 0.664% * 0.0152% (0.02 0.02 0.02) = 0.000% HB3 LEU 9 - HN GLU- 45 17.77 +/- 5.52 0.506% * 0.0190% (0.02 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 45 13.90 +/- 2.87 0.696% * 0.0108% (0.01 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 45 18.59 +/- 4.40 0.366% * 0.0190% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN GLU- 45 22.80 +/- 3.85 0.163% * 0.0105% (0.01 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.523, support = 1.73, residual support = 4.08: HA ASN 76 - HN LYS+ 81 8.90 +/- 3.41 12.766% * 18.0805% (0.74 0.89 0.58) = 24.159% kept HA CYS 123 - HN LYS+ 81 14.26 +/- 7.83 15.108% * 12.3337% (0.84 0.54 0.11) = 19.504% kept HA ASN 89 - HN THR 106 7.45 +/- 1.13 7.352% * 23.7266% (0.26 3.28 5.73) = 18.257% kept HA VAL 73 - HN THR 106 8.98 +/- 3.57 9.767% * 14.8331% (0.19 2.83 3.45) = 15.164% kept HB THR 46 - HN GLU- 45 4.57 +/- 0.82 23.508% * 4.5470% (0.07 2.40 20.76) = 11.188% kept HA SER 77 - HN LYS+ 81 8.65 +/- 1.23 4.516% * 23.1446% (0.86 0.99 0.23) = 10.939% kept HA ALA 103 - HN THR 106 7.87 +/- 0.77 5.689% * 0.7316% (0.07 0.40 0.02) = 0.436% kept HA SER 77 - HN THR 106 14.22 +/- 4.49 3.992% * 0.2387% (0.44 0.02 0.02) = 0.100% HA CYS 123 - HN THR 106 17.90 +/- 5.03 2.364% * 0.2339% (0.43 0.02 0.02) = 0.058% HA VAL 73 - HN LYS+ 81 11.73 +/- 2.53 2.023% * 0.2055% (0.38 0.02 0.02) = 0.044% HA ASN 76 - HN THR 106 12.98 +/- 3.85 1.657% * 0.2070% (0.38 0.02 0.02) = 0.036% HA ASN 89 - HN LYS+ 81 13.72 +/- 2.12 1.021% * 0.2841% (0.52 0.02 0.02) = 0.030% HA LYS+ 55 - HN THR 106 20.26 +/- 6.42 1.239% * 0.1911% (0.35 0.02 0.02) = 0.025% HB THR 46 - HN THR 106 19.99 +/- 4.72 0.735% * 0.1911% (0.35 0.02 0.02) = 0.015% HA LYS+ 55 - HN LYS+ 81 23.96 +/- 5.59 0.314% * 0.3751% (0.69 0.02 0.02) = 0.012% HB THR 46 - HN LYS+ 81 24.17 +/- 4.70 0.218% * 0.3751% (0.69 0.02 0.02) = 0.009% HA ALA 103 - HN LYS+ 81 14.57 +/- 2.59 1.047% * 0.0723% (0.13 0.02 0.02) = 0.008% HA LYS+ 55 - HN GLU- 45 14.22 +/- 2.82 1.166% * 0.0378% (0.07 0.02 0.02) = 0.005% HA ASN 89 - HN GLU- 45 15.76 +/- 3.01 1.280% * 0.0287% (0.05 0.02 0.02) = 0.004% HA CYS 123 - HN GLU- 45 22.63 +/- 6.38 0.580% * 0.0463% (0.08 0.02 0.02) = 0.003% HA SER 77 - HN GLU- 45 21.25 +/- 3.69 0.365% * 0.0473% (0.09 0.02 0.02) = 0.002% HA VAL 73 - HN GLU- 45 15.34 +/- 2.29 0.778% * 0.0207% (0.04 0.02 0.02) = 0.002% HA ALA 103 - HN GLU- 45 14.89 +/- 3.98 2.177% * 0.0073% (0.01 0.02 0.02) = 0.002% HA ASN 76 - HN GLU- 45 20.04 +/- 3.12 0.336% * 0.0410% (0.08 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.04 A, kept. Peak 735 (2.25, 8.23, 118.79 ppm): 21 chemical-shift based assignments, quality = 0.847, support = 4.36, residual support = 15.6: * HB VAL 80 - HN LYS+ 81 3.45 +/- 0.46 58.935% * 94.6084% (0.85 4.38 15.72) = 99.549% kept HG3 GLU- 75 - HN THR 106 12.37 +/- 3.43 8.405% * 1.8432% (0.18 0.40 0.02) = 0.277% kept HG3 GLU- 75 - HN LYS+ 81 10.08 +/- 2.25 4.077% * 1.7151% (0.35 0.19 0.02) = 0.125% kept HB VAL 80 - HN THR 106 12.80 +/- 4.86 6.680% * 0.2200% (0.43 0.02 0.02) = 0.026% HG2 GLU- 56 - HN GLU- 45 14.49 +/- 4.48 7.671% * 0.0319% (0.06 0.02 0.02) = 0.004% HG2 GLU- 56 - HN THR 106 20.98 +/- 6.86 1.176% * 0.1612% (0.32 0.02 0.02) = 0.003% HG3 MET 118 - HN LYS+ 81 16.45 +/- 5.97 2.076% * 0.0672% (0.13 0.02 0.02) = 0.002% HA1 GLY 58 - HN THR 106 18.46 +/- 4.50 1.315% * 0.0936% (0.18 0.02 0.02) = 0.002% HG3 GLU- 10 - HN LYS+ 81 26.72 +/- 4.89 0.356% * 0.2993% (0.59 0.02 0.02) = 0.002% HG2 GLU- 56 - HN LYS+ 81 25.14 +/- 6.43 0.323% * 0.3164% (0.62 0.02 0.02) = 0.002% HA1 GLY 58 - HN LYS+ 81 22.10 +/- 4.89 0.456% * 0.1837% (0.36 0.02 0.02) = 0.001% HG3 GLU- 10 - HN THR 106 22.49 +/- 5.78 0.467% * 0.1525% (0.30 0.02 0.02) = 0.001% HG3 MET 118 - HN THR 106 15.83 +/- 4.30 1.982% * 0.0343% (0.07 0.02 0.02) = 0.001% HA1 GLY 58 - HN GLU- 45 11.91 +/- 1.80 1.795% * 0.0185% (0.04 0.02 0.02) = 0.001% HG3 GLU- 10 - HN GLU- 45 19.06 +/- 4.64 0.961% * 0.0302% (0.06 0.02 0.02) = 0.001% HB3 PRO 52 - HN LYS+ 81 26.52 +/- 6.05 0.251% * 0.0970% (0.19 0.02 0.02) = 0.000% HB3 PRO 52 - HN THR 106 23.86 +/- 5.04 0.452% * 0.0494% (0.10 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 45 21.83 +/- 4.67 0.417% * 0.0436% (0.09 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 45 18.51 +/- 3.91 0.757% * 0.0181% (0.04 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 45 15.65 +/- 2.30 0.936% * 0.0098% (0.02 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 45 20.26 +/- 5.01 0.512% * 0.0068% (0.01 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 736 (4.27, 8.23, 118.79 ppm): 48 chemical-shift based assignments, quality = 0.217, support = 3.63, residual support = 23.2: O HA THR 106 - HN THR 106 2.87 +/- 0.06 41.796% * 48.8353% (0.20 10.0 3.78 25.08) = 91.335% kept HA VAL 73 - HN THR 106 8.98 +/- 3.57 5.627% * 9.4053% (0.27 1.0 2.83 3.45) = 2.368% kept HA ASN 89 - HN THR 106 7.45 +/- 1.13 3.232% * 15.9152% (0.39 1.0 3.28 5.73) = 2.302% kept HA ARG+ 84 - HN LYS+ 81 6.45 +/- 0.92 4.424% * 7.8581% (0.84 1.0 0.75 5.42) = 1.556% kept HA ARG+ 84 - HN THR 106 9.70 +/- 4.42 7.337% * 2.5506% (0.43 1.0 0.48 1.44) = 0.837% kept HA SER 85 - HN THR 106 8.57 +/- 3.48 6.100% * 1.7415% (0.40 1.0 0.35 0.02) = 0.475% kept HA LYS+ 108 - HN THR 106 7.69 +/- 0.97 2.949% * 3.4169% (0.16 1.0 1.67 5.65) = 0.451% kept HA SER 85 - HN LYS+ 81 9.66 +/- 1.22 1.706% * 3.0299% (0.79 1.0 0.31 0.02) = 0.231% kept HA GLU- 75 - HN THR 106 11.71 +/- 3.36 2.310% * 2.0060% (0.41 1.0 0.39 0.02) = 0.207% kept HA GLU- 75 - HN LYS+ 81 10.04 +/- 2.16 1.499% * 1.9365% (0.81 1.0 0.19 0.02) = 0.130% kept HA LEU 90 - HN THR 106 9.38 +/- 1.79 1.937% * 0.4295% (0.13 1.0 0.26 0.02) = 0.037% HA ALA 91 - HN THR 106 9.53 +/- 2.19 2.524% * 0.0977% (0.39 1.0 0.02 0.02) = 0.011% HA ALA 91 - HN LYS+ 81 14.84 +/- 3.75 0.782% * 0.1917% (0.77 1.0 0.02 0.02) = 0.007% HA VAL 73 - HN LYS+ 81 11.73 +/- 2.53 1.133% * 0.1303% (0.52 1.0 0.02 0.02) = 0.007% HA PRO 59 - HN GLU- 45 11.61 +/- 2.15 0.991% * 0.1403% (0.03 1.0 0.38 0.02) = 0.006% HA THR 106 - HN LYS+ 81 13.01 +/- 4.63 1.117% * 0.0958% (0.38 1.0 0.02 0.02) = 0.005% HA ASN 89 - HN LYS+ 81 13.72 +/- 2.12 0.491% * 0.1906% (0.76 1.0 0.02 0.02) = 0.004% HA2 GLY 114 - HN THR 106 13.18 +/- 3.56 1.302% * 0.0705% (0.28 1.0 0.02 0.02) = 0.004% HA LYS+ 108 - HN LYS+ 81 16.36 +/- 5.77 0.799% * 0.0802% (0.32 1.0 0.02 0.02) = 0.003% HA VAL 65 - HN LYS+ 81 22.88 +/- 6.69 0.305% * 0.2063% (0.83 1.0 0.02 0.02) = 0.003% HA LEU 90 - HN LYS+ 81 14.61 +/- 3.62 0.686% * 0.0660% (0.26 1.0 0.02 0.02) = 0.002% HA VAL 65 - HN GLU- 45 10.85 +/- 2.12 1.748% * 0.0208% (0.08 1.0 0.02 0.02) = 0.002% HA2 GLY 114 - HN LYS+ 81 17.94 +/- 3.04 0.244% * 0.1383% (0.55 1.0 0.02 0.02) = 0.002% HA HIS+ 4 - HN LYS+ 81 26.52 +/- 7.39 0.279% * 0.1125% (0.45 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN THR 106 20.50 +/- 6.31 0.366% * 0.0832% (0.33 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN THR 106 18.93 +/- 4.75 0.282% * 0.1051% (0.42 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN LYS+ 81 23.54 +/- 5.39 0.132% * 0.1973% (0.79 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN THR 106 19.74 +/- 4.07 0.259% * 0.1006% (0.40 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN LYS+ 81 25.73 +/- 5.35 0.130% * 0.1973% (0.79 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN GLU- 45 14.35 +/- 3.68 1.351% * 0.0165% (0.07 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN LYS+ 81 24.05 +/- 6.06 0.122% * 0.1634% (0.66 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN THR 106 19.51 +/- 4.68 0.525% * 0.0372% (0.15 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN GLU- 45 12.40 +/- 2.16 0.770% * 0.0199% (0.08 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN THR 106 22.75 +/- 4.84 0.151% * 0.1006% (0.40 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN LYS+ 81 23.10 +/- 5.51 0.167% * 0.0729% (0.29 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN GLU- 45 14.32 +/- 2.14 0.545% * 0.0199% (0.08 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 45 15.76 +/- 3.01 0.450% * 0.0192% (0.08 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 45 19.34 +/- 4.88 0.411% * 0.0193% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 45 17.46 +/- 3.80 0.365% * 0.0204% (0.08 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HN THR 106 23.29 +/- 5.31 0.110% * 0.0573% (0.23 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HN GLU- 45 18.31 +/- 5.89 0.490% * 0.0113% (0.05 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 45 18.19 +/- 4.41 0.720% * 0.0067% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 45 15.34 +/- 2.29 0.362% * 0.0131% (0.05 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 45 19.80 +/- 4.97 0.311% * 0.0140% (0.06 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 45 19.17 +/- 3.21 0.202% * 0.0199% (0.08 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 45 20.44 +/- 3.76 0.183% * 0.0211% (0.08 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 45 20.11 +/- 3.11 0.157% * 0.0097% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 45 23.02 +/- 4.00 0.120% * 0.0081% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 737 (2.49, 8.23, 118.79 ppm): 15 chemical-shift based assignments, quality = 0.857, support = 1.99, residual support = 6.77: * O HB3 LYS+ 81 - HN LYS+ 81 2.74 +/- 0.52 81.852% * 99.5556% (0.86 10.0 1.99 6.77) = 99.996% kept HB3 LYS+ 81 - HN THR 106 14.00 +/- 4.50 1.776% * 0.0511% (0.44 1.0 0.02 0.02) = 0.001% HG3 PRO 35 - HN THR 106 19.21 +/- 5.17 1.168% * 0.0483% (0.41 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN THR 106 18.46 +/- 4.50 0.948% * 0.0450% (0.38 1.0 0.02 0.02) = 0.001% HB VAL 40 - HN GLU- 45 8.45 +/- 1.33 8.444% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 81 22.10 +/- 4.89 0.300% * 0.0883% (0.76 1.0 0.02 0.02) = 0.000% HB VAL 40 - HN THR 106 19.38 +/- 4.26 0.831% * 0.0210% (0.18 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HN LYS+ 81 25.87 +/- 4.51 0.170% * 0.0949% (0.81 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 45 11.91 +/- 1.80 1.567% * 0.0089% (0.08 1.0 0.02 0.02) = 0.000% HB VAL 40 - HN LYS+ 81 24.00 +/- 5.07 0.333% * 0.0412% (0.35 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HN GLU- 45 16.18 +/- 3.36 0.783% * 0.0096% (0.08 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HN THR 106 21.29 +/- 4.94 0.544% * 0.0069% (0.06 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HN LYS+ 81 27.34 +/- 5.15 0.156% * 0.0136% (0.12 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN GLU- 45 24.42 +/- 3.72 0.152% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HN GLU- 45 15.46 +/- 2.57 0.977% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.98, 8.23, 118.79 ppm): 36 chemical-shift based assignments, quality = 0.228, support = 3.59, residual support = 12.8: HB VAL 105 - HN THR 106 3.82 +/- 0.54 29.886% * 20.2631% (0.12 4.60 19.95) = 55.988% kept HB2 LYS+ 108 - HN THR 106 7.46 +/- 1.13 5.760% * 39.7867% (0.43 2.53 5.65) = 21.188% kept HG3 PRO 104 - HN THR 106 6.99 +/- 0.94 7.005% * 29.3950% (0.33 2.43 2.21) = 19.037% kept HG2 PRO 86 - HN THR 106 9.32 +/- 3.23 6.510% * 1.6684% (0.16 0.28 0.02) = 1.004% kept HB3 GLU- 109 - HN THR 106 8.94 +/- 2.10 5.584% * 1.8587% (0.12 0.42 0.02) = 0.960% kept HB3 GLU- 75 - HN THR 106 11.46 +/- 3.63 5.753% * 0.9339% (0.07 0.38 0.02) = 0.497% kept HB3 GLU- 75 - HN LYS+ 81 10.33 +/- 2.41 4.309% * 0.9238% (0.13 0.19 0.02) = 0.368% kept HB VAL 122 - HN LYS+ 81 14.81 +/- 6.90 2.700% * 1.2026% (0.21 0.16 0.02) = 0.300% kept HG3 PRO 116 - HN THR 106 11.38 +/- 4.02 2.943% * 0.7968% (0.08 0.29 0.02) = 0.217% kept HB2 GLU- 18 - HN THR 106 11.97 +/- 5.00 3.651% * 0.2726% (0.10 0.08 0.02) = 0.092% HG3 PRO 104 - HN LYS+ 81 12.30 +/- 2.71 1.684% * 0.4752% (0.66 0.02 0.02) = 0.074% HG2 PRO 86 - HN LYS+ 81 12.75 +/- 2.11 3.254% * 0.2334% (0.32 0.02 0.02) = 0.070% HB2 LYS+ 108 - HN LYS+ 81 16.22 +/- 5.66 1.185% * 0.6163% (0.85 0.02 0.02) = 0.068% HB VAL 105 - HN LYS+ 81 14.13 +/- 4.42 3.411% * 0.1729% (0.24 0.02 0.02) = 0.055% HB3 GLU- 109 - HN LYS+ 81 16.92 +/- 5.49 0.966% * 0.1729% (0.24 0.02 0.02) = 0.015% HB VAL 13 - HN THR 106 17.88 +/- 5.50 1.904% * 0.0627% (0.09 0.02 0.02) = 0.011% HB2 HIS+ 14 - HN THR 106 17.98 +/- 4.83 1.121% * 0.0978% (0.13 0.02 0.02) = 0.010% HG3 PRO 116 - HN LYS+ 81 15.26 +/- 3.78 0.840% * 0.1089% (0.15 0.02 0.02) = 0.008% HB VAL 122 - HN THR 106 17.01 +/- 4.85 0.855% * 0.0790% (0.11 0.02 0.02) = 0.006% HB2 GLU- 18 - HN LYS+ 81 18.59 +/- 3.40 0.406% * 0.1384% (0.19 0.02 0.02) = 0.005% HB2 HIS+ 14 - HN LYS+ 81 22.82 +/- 3.52 0.223% * 0.1919% (0.26 0.02 0.02) = 0.004% HG3 PRO 104 - HN GLU- 45 15.74 +/- 2.38 0.683% * 0.0480% (0.07 0.02 0.02) = 0.003% HG2 GLU- 64 - HN LYS+ 81 25.40 +/- 6.15 0.277% * 0.1089% (0.15 0.02 0.02) = 0.003% HB VAL 13 - HN LYS+ 81 23.14 +/- 3.81 0.229% * 0.1231% (0.17 0.02 0.02) = 0.003% HB2 GLU- 18 - HN GLU- 45 14.65 +/- 3.90 1.741% * 0.0140% (0.02 0.02 0.02) = 0.002% HB VAL 122 - HN GLU- 45 21.89 +/- 6.83 1.515% * 0.0156% (0.02 0.02 0.02) = 0.002% HB2 LYS+ 108 - HN GLU- 45 23.52 +/- 3.92 0.326% * 0.0622% (0.09 0.02 0.02) = 0.002% HG2 GLU- 64 - HN GLU- 45 11.50 +/- 1.86 1.598% * 0.0110% (0.02 0.02 0.02) = 0.002% HG2 GLU- 64 - HN THR 106 21.85 +/- 4.06 0.266% * 0.0555% (0.08 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 45 17.76 +/- 3.94 0.718% * 0.0174% (0.02 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 45 18.47 +/- 2.90 0.423% * 0.0235% (0.03 0.02 0.02) = 0.001% HB3 GLU- 109 - HN GLU- 45 21.63 +/- 4.99 0.431% * 0.0174% (0.02 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 45 17.12 +/- 3.85 0.717% * 0.0097% (0.01 0.02 0.02) = 0.001% HB VAL 13 - HN GLU- 45 19.37 +/- 3.46 0.419% * 0.0124% (0.02 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 45 20.45 +/- 3.02 0.265% * 0.0194% (0.03 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 45 18.04 +/- 3.60 0.442% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 739 (0.94, 8.23, 118.79 ppm): 30 chemical-shift based assignments, quality = 0.396, support = 3.48, residual support = 17.2: * QG1 VAL 105 - HN THR 106 3.08 +/- 0.74 30.417% * 48.9826% (0.44 3.85 19.95) = 82.330% kept QG2 VAL 73 - HN THR 106 7.36 +/- 3.58 13.221% * 11.0766% (0.26 1.44 3.45) = 8.092% kept QG2 VAL 62 - HN GLU- 45 4.99 +/- 2.40 15.227% * 5.3268% (0.07 2.53 10.22) = 4.482% kept HG LEU 74 - HN THR 106 10.15 +/- 2.61 2.142% * 19.4144% (0.29 2.32 0.91) = 2.297% kept HG12 ILE 68 - HN GLU- 45 7.94 +/- 2.01 7.776% * 2.2103% (0.07 1.15 0.38) = 0.950% kept QG2 VAL 73 - HN LYS+ 81 9.11 +/- 3.06 3.130% * 4.4639% (0.52 0.30 0.02) = 0.772% kept HG3 LYS+ 63 - HN GLU- 45 10.37 +/- 2.89 4.514% * 2.0199% (0.06 1.24 0.02) = 0.504% kept QG2 ILE 29 - HN GLU- 45 8.22 +/- 2.54 8.621% * 0.7484% (0.07 0.39 0.02) = 0.357% kept HG12 ILE 29 - HN GLU- 45 10.40 +/- 2.19 1.483% * 0.5741% (0.08 0.26 0.02) = 0.047% QD1 LEU 17 - HN THR 106 10.45 +/- 4.41 2.611% * 0.2536% (0.44 0.02 0.02) = 0.037% QG1 VAL 105 - HN LYS+ 81 12.17 +/- 3.91 1.253% * 0.4988% (0.86 0.02 0.02) = 0.035% QD1 LEU 17 - HN LYS+ 81 15.38 +/- 3.51 0.743% * 0.4977% (0.86 0.02 0.02) = 0.020% HG LEU 74 - HN LYS+ 81 12.17 +/- 1.42 0.611% * 0.3291% (0.57 0.02 0.02) = 0.011% QG2 VAL 99 - HN LYS+ 81 14.30 +/- 3.27 0.496% * 0.3227% (0.55 0.02 0.02) = 0.009% HG12 ILE 29 - HN LYS+ 81 21.57 +/- 4.73 0.350% * 0.4327% (0.74 0.02 0.02) = 0.008% HG12 ILE 68 - HN THR 106 13.51 +/- 2.42 0.572% * 0.1942% (0.33 0.02 0.02) = 0.006% QG2 ILE 29 - HN THR 106 13.88 +/- 1.98 0.557% * 0.1942% (0.33 0.02 0.02) = 0.006% QG2 ILE 29 - HN LYS+ 81 18.30 +/- 3.56 0.283% * 0.3812% (0.66 0.02 0.02) = 0.006% HG12 ILE 68 - HN LYS+ 81 18.53 +/- 3.62 0.228% * 0.3812% (0.66 0.02 0.02) = 0.005% QG2 VAL 99 - HN THR 106 13.42 +/- 1.83 0.515% * 0.1644% (0.28 0.02 0.02) = 0.005% HG12 ILE 29 - HN THR 106 17.24 +/- 2.42 0.267% * 0.2205% (0.38 0.02 0.02) = 0.003% QG2 VAL 62 - HN LYS+ 81 20.42 +/- 3.70 0.141% * 0.4166% (0.72 0.02 0.02) = 0.003% QD1 LEU 17 - HN GLU- 45 13.69 +/- 3.25 1.140% * 0.0502% (0.09 0.02 0.02) = 0.003% QG2 VAL 62 - HN THR 106 17.02 +/- 2.49 0.246% * 0.2123% (0.36 0.02 0.02) = 0.003% QG2 VAL 99 - HN GLU- 45 12.35 +/- 2.75 1.564% * 0.0326% (0.06 0.02 0.02) = 0.003% QG1 VAL 105 - HN GLU- 45 15.44 +/- 3.16 0.563% * 0.0503% (0.09 0.02 0.02) = 0.002% QG2 VAL 73 - HN GLU- 45 14.41 +/- 2.30 0.647% * 0.0305% (0.05 0.02 0.02) = 0.001% HG3 LYS+ 63 - HN LYS+ 81 27.23 +/- 5.03 0.061% * 0.3227% (0.55 0.02 0.02) = 0.001% HG3 LYS+ 63 - HN THR 106 23.11 +/- 3.62 0.105% * 0.1644% (0.28 0.02 0.02) = 0.001% HG LEU 74 - HN GLU- 45 13.90 +/- 2.87 0.514% * 0.0332% (0.06 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.44, 8.23, 118.79 ppm): 30 chemical-shift based assignments, quality = 0.202, support = 2.92, residual support = 8.79: HG3 LYS+ 108 - HN THR 106 7.58 +/- 2.01 7.944% * 48.1552% (0.25 3.59 5.65) = 45.564% kept HD3 LYS+ 44 - HN GLU- 45 4.21 +/- 1.14 29.175% * 8.6568% (0.05 3.25 20.14) = 30.084% kept HG LEU 90 - HN THR 106 10.61 +/- 2.76 6.961% * 16.4259% (0.44 0.69 0.02) = 13.620% kept HG LEU 74 - HN THR 106 10.15 +/- 2.61 3.967% * 18.5738% (0.15 2.32 0.91) = 8.777% kept QB ALA 42 - HN GLU- 45 5.31 +/- 0.97 19.461% * 0.4912% (0.01 0.68 5.98) = 1.139% kept HG LEU 90 - HN LYS+ 81 15.69 +/- 4.36 2.098% * 0.9290% (0.86 0.02 0.02) = 0.232% kept HD3 LYS+ 113 - HN THR 106 14.59 +/- 3.07 1.654% * 0.4115% (0.38 0.02 0.02) = 0.081% HG3 LYS+ 108 - HN LYS+ 81 16.66 +/- 5.74 1.123% * 0.5271% (0.49 0.02 0.02) = 0.071% HG LEU 74 - HN LYS+ 81 12.17 +/- 1.42 1.716% * 0.3148% (0.29 0.02 0.02) = 0.064% HB3 LYS+ 60 - HN LYS+ 81 23.47 +/- 6.04 0.477% * 0.9290% (0.86 0.02 0.02) = 0.053% HG3 LYS+ 55 - HN THR 106 20.68 +/- 6.38 0.822% * 0.4255% (0.39 0.02 0.02) = 0.042% HD3 LYS+ 113 - HN LYS+ 81 19.82 +/- 3.80 0.392% * 0.8076% (0.74 0.02 0.02) = 0.038% HB3 LYS+ 60 - HN GLU- 45 11.03 +/- 1.51 2.455% * 0.0937% (0.09 0.02 0.02) = 0.027% HG3 LYS+ 55 - HN LYS+ 81 24.42 +/- 4.97 0.221% * 0.8350% (0.77 0.02 0.02) = 0.022% HB3 LYS+ 60 - HN THR 106 20.00 +/- 3.79 0.373% * 0.4733% (0.44 0.02 0.02) = 0.021% HG LEU 90 - HN GLU- 45 19.07 +/- 4.46 1.765% * 0.0937% (0.09 0.02 0.02) = 0.020% HG3 LYS+ 55 - HN GLU- 45 14.05 +/- 3.52 1.935% * 0.0843% (0.08 0.02 0.02) = 0.019% QG2 THR 38 - HN GLU- 45 7.97 +/- 1.70 7.798% * 0.0186% (0.02 0.02 0.02) = 0.017% QG2 THR 38 - HN THR 106 14.73 +/- 3.19 1.479% * 0.0939% (0.09 0.02 0.02) = 0.017% HD3 LYS+ 44 - HN THR 106 20.89 +/- 3.36 0.484% * 0.2686% (0.25 0.02 0.02) = 0.015% HD3 LYS+ 44 - HN LYS+ 81 24.25 +/- 4.34 0.238% * 0.5271% (0.49 0.02 0.02) = 0.015% QG2 THR 38 - HN LYS+ 81 19.64 +/- 3.59 0.568% * 0.1843% (0.17 0.02 0.02) = 0.012% QB ALA 42 - HN LYS+ 81 20.49 +/- 3.87 0.603% * 0.1437% (0.13 0.02 0.02) = 0.010% QB ALA 37 - HN THR 106 18.49 +/- 3.76 0.686% * 0.0939% (0.09 0.02 0.02) = 0.008% QB ALA 42 - HN THR 106 16.55 +/- 2.72 0.877% * 0.0732% (0.07 0.02 0.02) = 0.008% QB ALA 37 - HN LYS+ 81 23.00 +/- 4.38 0.307% * 0.1843% (0.17 0.02 0.02) = 0.007% HG LEU 74 - HN GLU- 45 13.90 +/- 2.87 1.696% * 0.0318% (0.03 0.02 0.02) = 0.006% HD3 LYS+ 113 - HN GLU- 45 21.07 +/- 5.32 0.601% * 0.0815% (0.08 0.02 0.02) = 0.006% QB ALA 37 - HN GLU- 45 12.02 +/- 1.49 1.710% * 0.0186% (0.02 0.02 0.02) = 0.004% HG3 LYS+ 108 - HN GLU- 45 23.08 +/- 4.13 0.415% * 0.0532% (0.05 0.02 0.02) = 0.003% Distance limit 5.14 A violated in 0 structures by 0.02 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): 11 chemical-shift based assignments, quality = 0.918, support = 0.595, residual support = 0.197: QG2 ILE 48 - HN VAL 65 7.09 +/- 2.03 20.136% * 36.0417% (0.83 0.75 0.26) = 39.676% kept HG LEU 67 - HN VAL 65 6.95 +/- 1.62 20.771% * 27.3023% (0.98 0.48 0.18) = 31.004% kept HG2 PRO 59 - HN VAL 65 9.26 +/- 3.03 16.713% * 30.2782% (0.99 0.53 0.14) = 27.665% kept QG2 ILE 101 - HN VAL 65 13.98 +/- 4.24 8.113% * 1.0622% (0.92 0.02 0.02) = 0.471% kept QD1 ILE 68 - HN VAL 65 10.34 +/- 0.96 3.672% * 1.6521% (0.20 0.15 0.02) = 0.332% kept HB2 LEU 9 - HN VAL 65 19.86 +/- 7.28 5.217% * 1.1405% (0.99 0.02 0.02) = 0.325% kept QD2 LEU 9 - HN VAL 65 16.51 +/- 6.46 13.497% * 0.2277% (0.20 0.02 0.02) = 0.168% kept QD1 ILE 19 - HN VAL 65 12.00 +/- 1.91 3.539% * 0.6979% (0.61 0.02 0.02) = 0.135% kept QG2 VAL 40 - HN VAL 65 10.80 +/- 2.75 5.087% * 0.4319% (0.37 0.02 0.02) = 0.120% kept HG12 ILE 19 - HN VAL 65 14.24 +/- 2.02 1.695% * 0.5601% (0.49 0.02 0.02) = 0.052% QG2 VAL 94 - HN VAL 65 13.91 +/- 2.20 1.562% * 0.6054% (0.53 0.02 0.02) = 0.052% Distance limit 3.87 A violated in 1 structures by 0.65 A, kept. Peak 743 (2.00, 7.57, 118.56 ppm): 13 chemical-shift based assignments, quality = 0.646, support = 3.35, residual support = 22.3: * HG2 GLU- 64 - HN VAL 65 3.29 +/- 0.46 85.161% * 94.4681% (0.65 3.35 22.30) = 99.937% kept HB2 LYS+ 44 - HN VAL 65 11.31 +/- 2.18 4.294% * 0.2425% (0.28 0.02 0.02) = 0.013% HB3 PRO 31 - HN VAL 65 12.42 +/- 3.40 3.900% * 0.2425% (0.28 0.02 0.02) = 0.012% HB2 GLU- 18 - HN VAL 65 17.32 +/- 3.71 1.056% * 0.6334% (0.73 0.02 0.02) = 0.008% HB VAL 105 - HN VAL 65 19.10 +/- 4.40 0.708% * 0.6985% (0.80 0.02 0.02) = 0.006% HG2 PRO 86 - HN VAL 65 20.61 +/- 3.27 0.539% * 0.7823% (0.90 0.02 0.02) = 0.005% HB2 HIS+ 14 - HN VAL 65 22.12 +/- 3.72 0.427% * 0.7286% (0.83 0.02 0.02) = 0.004% HG3 PRO 104 - HN VAL 65 17.55 +/- 3.19 1.237% * 0.2175% (0.25 0.02 0.02) = 0.003% HG2 PRO 116 - HN VAL 65 21.16 +/- 4.00 0.580% * 0.4246% (0.49 0.02 0.02) = 0.003% HB3 GLU- 75 - HN VAL 65 18.16 +/- 5.07 1.147% * 0.2102% (0.24 0.02 0.02) = 0.003% HB2 LYS+ 108 - HN VAL 65 24.58 +/- 4.42 0.288% * 0.6334% (0.73 0.02 0.02) = 0.002% HB3 PRO 112 - HN VAL 65 24.01 +/- 3.84 0.332% * 0.3911% (0.45 0.02 0.02) = 0.002% HB2 PRO 112 - HN VAL 65 23.94 +/- 3.51 0.331% * 0.3274% (0.37 0.02 0.02) = 0.001% Distance limit 3.75 A violated in 0 structures by 0.04 A, kept. Peak 744 (7.39, 7.57, 118.56 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 4.06, residual support = 22.3: * T HN GLU- 64 - HN VAL 65 2.82 +/- 1.03 93.287% * 99.9516% (0.92 10.00 4.06 22.30) = 99.998% kept HE22 GLN 102 - HN VAL 65 15.65 +/- 5.16 5.844% * 0.0214% (0.20 1.00 0.02 0.02) = 0.001% HE ARG+ 53 - HN VAL 65 18.13 +/- 3.86 0.869% * 0.0270% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.06 A, kept. Peak 745 (4.19, 7.57, 118.56 ppm): 13 chemical-shift based assignments, quality = 0.999, support = 3.43, residual support = 22.3: * O HA GLU- 64 - HN VAL 65 3.28 +/- 0.31 77.010% * 99.4185% (1.00 10.0 3.43 22.30) = 99.985% kept HA MET 126 - HN VAL 65 24.84 +/-10.34 6.996% * 0.0892% (0.90 1.0 0.02 0.02) = 0.008% HA ASP- 82 - HN VAL 65 23.58 +/- 6.38 1.257% * 0.0892% (0.90 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN VAL 65 10.30 +/- 1.89 3.844% * 0.0265% (0.27 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 65 17.73 +/- 2.89 0.831% * 0.0946% (0.95 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN VAL 65 12.07 +/- 2.71 2.950% * 0.0248% (0.25 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN VAL 65 13.40 +/- 2.54 3.424% * 0.0197% (0.20 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN VAL 65 22.47 +/- 6.25 0.819% * 0.0446% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 65 17.34 +/- 3.81 1.479% * 0.0226% (0.23 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 65 23.23 +/- 3.99 0.336% * 0.0643% (0.65 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN VAL 65 21.60 +/- 3.93 0.376% * 0.0563% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN VAL 65 22.59 +/- 4.72 0.382% * 0.0276% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN VAL 65 24.16 +/- 4.03 0.297% * 0.0221% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.27, 7.57, 118.56 ppm): 16 chemical-shift based assignments, quality = 0.998, support = 3.43, residual support = 5.2: * O HA VAL 65 - HN VAL 65 2.91 +/- 0.02 77.626% * 93.1709% (1.00 10.0 3.45 5.22) = 99.571% kept HD3 PRO 59 - HN VAL 65 9.37 +/- 2.49 5.574% * 4.4492% (0.99 1.0 0.96 0.14) = 0.341% kept HA GLU- 56 - HN VAL 65 13.74 +/- 4.19 3.663% * 1.5687% (0.61 1.0 0.56 0.02) = 0.079% HA PRO 59 - HN VAL 65 8.78 +/- 2.11 5.824% * 0.0207% (0.22 1.0 0.02 0.14) = 0.002% HA ALA 91 - HN VAL 65 20.90 +/- 4.12 1.031% * 0.0913% (0.98 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN VAL 65 15.87 +/- 3.13 0.999% * 0.0923% (0.99 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN VAL 65 17.98 +/- 5.72 1.057% * 0.0778% (0.83 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 65 17.73 +/- 2.89 0.646% * 0.0827% (0.89 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN VAL 65 17.34 +/- 3.81 0.832% * 0.0590% (0.63 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN VAL 65 21.89 +/- 5.29 0.455% * 0.0930% (1.00 1.0 0.02 0.02) = 0.001% HA SER 85 - HN VAL 65 20.88 +/- 4.40 0.389% * 0.0923% (0.99 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN VAL 65 19.81 +/- 3.85 0.522% * 0.0418% (0.45 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HN VAL 65 20.18 +/- 6.85 0.597% * 0.0350% (0.37 1.0 0.02 0.02) = 0.000% HA THR 106 - HN VAL 65 21.18 +/- 4.15 0.345% * 0.0565% (0.61 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN VAL 65 22.90 +/- 4.06 0.253% * 0.0454% (0.49 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 65 24.30 +/- 4.43 0.186% * 0.0232% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 747 (2.10, 7.57, 118.56 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 1.8, residual support = 5.22: * O HB VAL 65 - HN VAL 65 3.17 +/- 0.53 82.292% * 98.7210% (1.00 10.0 1.80 5.22) = 99.961% kept HA1 GLY 58 - HN VAL 65 10.80 +/- 2.28 3.773% * 0.5153% (0.19 1.0 0.51 0.02) = 0.024% HB2 LEU 43 - HN VAL 65 10.76 +/- 1.53 3.268% * 0.0918% (0.83 1.0 0.02 0.02) = 0.004% HB VAL 125 - HN VAL 65 25.26 +/- 8.95 3.019% * 0.0953% (0.87 1.0 0.02 0.02) = 0.004% HB3 LEU 43 - HN VAL 65 11.10 +/- 1.79 2.710% * 0.0840% (0.76 1.0 0.02 0.02) = 0.003% HG3 GLU- 56 - HN VAL 65 13.65 +/- 3.06 2.340% * 0.0798% (0.73 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN VAL 65 18.16 +/- 5.07 1.126% * 0.1096% (1.00 1.0 0.02 0.02) = 0.002% HB VAL 87 - HN VAL 65 21.05 +/- 3.87 0.430% * 0.1097% (1.00 1.0 0.02 0.02) = 0.001% HB2 LYS+ 110 - HN VAL 65 24.22 +/- 4.25 0.299% * 0.0840% (0.76 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN VAL 65 25.00 +/- 5.16 0.306% * 0.0755% (0.69 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN VAL 65 23.97 +/- 6.17 0.436% * 0.0339% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.98 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 = 0.962, support = 4.04, residual support = 22.2: * HG3 GLU- 64 - HN VAL 65 2.86 +/- 0.91 91.315% * 92.7126% (0.96 4.06 22.30) = 99.583% kept HA1 GLY 58 - HN VAL 65 10.80 +/- 2.28 5.483% * 6.3197% (0.53 0.51 0.02) = 0.408% kept HB2 TYR 83 - HN VAL 65 20.27 +/- 6.11 2.243% * 0.1946% (0.41 0.02 0.02) = 0.005% HB3 PRO 86 - HN VAL 65 21.43 +/- 3.01 0.444% * 0.4478% (0.94 0.02 0.02) = 0.002% HB2 PRO 86 - HN VAL 65 21.32 +/- 3.30 0.516% * 0.3252% (0.69 0.02 0.02) = 0.002% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 749 (2.44, 8.21, 118.40 ppm): 4 chemical-shift based assignments, quality = 0.907, support = 4.84, residual support = 32.7: * HG3 GLU- 45 - HN GLU- 45 2.58 +/- 0.69 51.329% * 56.5413% (0.99 4.94 32.69) = 58.665% kept HG2 GLU- 45 - HN GLU- 45 2.75 +/- 0.74 47.367% * 43.1666% (0.79 4.71 32.69) = 41.331% kept HA1 GLY 58 - HN GLU- 45 11.91 +/- 1.80 0.594% * 0.1806% (0.78 0.02 0.02) = 0.002% HB2 MET 1 - HN GLU- 45 21.91 +/- 8.63 0.710% * 0.1115% (0.48 0.02 0.02) = 0.002% Distance limit 3.95 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 = 0.834, support = 2.16, residual support = 7.77: QG2 VAL 62 - HN GLU- 45 4.99 +/- 2.40 41.723% * 47.8422% (0.86 2.53 10.22) = 75.499% kept HG12 ILE 68 - HN GLU- 45 7.94 +/- 2.01 17.355% * 20.0292% (0.79 1.15 0.38) = 13.147% kept HG3 LYS+ 63 - HN GLU- 45 10.37 +/- 2.89 8.274% * 18.5490% (0.68 1.24 0.02) = 5.805% kept QG2 ILE 29 - HN GLU- 45 8.22 +/- 2.54 18.481% * 6.7820% (0.79 0.39 0.02) = 4.741% kept HG12 ILE 29 - HN GLU- 45 10.40 +/- 2.19 3.485% * 5.1330% (0.89 0.26 0.02) = 0.677% kept QD1 LEU 17 - HN GLU- 45 13.69 +/- 3.25 2.544% * 0.4314% (0.98 0.02 0.02) = 0.042% QG2 VAL 99 - HN GLU- 45 12.35 +/- 2.75 3.905% * 0.2640% (0.60 0.02 0.02) = 0.039% QG1 VAL 105 - HN GLU- 45 15.44 +/- 3.16 1.397% * 0.4343% (0.99 0.02 0.02) = 0.023% HG LEU 74 - HN GLU- 45 13.90 +/- 2.87 1.478% * 0.2884% (0.65 0.02 0.02) = 0.016% QG2 VAL 73 - HN GLU- 45 14.41 +/- 2.30 1.358% * 0.2464% (0.56 0.02 0.02) = 0.013% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.26, 8.21, 118.40 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 0.02, residual support = 0.02: HG2 GLU- 56 - HN GLU- 45 14.49 +/- 4.48 21.814% * 20.4711% (0.64 0.02 0.02) = 28.811% kept HA1 GLY 58 - HN GLU- 45 11.91 +/- 1.80 27.833% * 13.4598% (0.42 0.02 0.02) = 24.170% kept HG3 GLU- 10 - HN GLU- 45 19.06 +/- 4.64 13.266% * 19.1935% (0.60 0.02 0.02) = 16.428% kept HB VAL 80 - HN GLU- 45 21.83 +/- 4.67 7.899% * 30.5393% (0.95 0.02 0.02) = 15.563% kept HG3 GLU- 75 - HN GLU- 45 18.51 +/- 3.91 13.548% * 10.7943% (0.34 0.02 0.02) = 9.435% kept HB3 PRO 52 - HN GLU- 45 15.65 +/- 2.30 15.642% * 5.5420% (0.17 0.02 0.02) = 5.593% kept Distance limit 3.94 A violated in 17 structures by 5.68 A, eliminated. Peak unassigned. Peak 752 (1.49, 8.21, 118.40 ppm): 7 chemical-shift based assignments, quality = 0.279, support = 1.85, residual support = 4.21: HG LEU 43 - HN GLU- 45 5.78 +/- 0.89 36.597% * 85.1939% (0.27 1.99 4.55) = 92.412% kept HB3 LEU 67 - HN GLU- 45 5.77 +/- 1.71 38.706% * 5.3291% (0.25 0.14 0.02) = 6.114% kept QB ALA 70 - HN GLU- 45 10.31 +/- 2.30 11.151% * 2.4663% (0.79 0.02 0.02) = 0.815% kept HG3 LYS+ 72 - HN GLU- 45 14.41 +/- 3.56 6.018% * 1.7438% (0.56 0.02 0.02) = 0.311% kept HB2 LYS+ 72 - HN GLU- 45 14.30 +/- 3.07 3.724% * 2.1157% (0.68 0.02 0.02) = 0.234% kept HG LEU 74 - HN GLU- 45 13.90 +/- 2.87 3.104% * 0.6850% (0.22 0.02 0.02) = 0.063% HD3 LYS+ 108 - HN GLU- 45 22.80 +/- 3.85 0.699% * 2.4663% (0.79 0.02 0.02) = 0.051% Distance limit 4.57 A violated in 0 structures by 0.34 A, kept. Peak 753 (7.81, 8.21, 118.40 ppm): 5 chemical-shift based assignments, quality = 0.337, support = 4.73, residual support = 20.7: * T HN THR 46 - HN GLU- 45 2.53 +/- 0.48 94.076% * 89.8599% (0.34 10.00 4.75 20.76) = 99.637% kept HN LYS+ 63 - HN GLU- 45 8.71 +/- 1.89 3.971% * 7.4176% (0.41 1.00 1.37 0.02) = 0.347% kept T HN ALA 93 - HN GLU- 45 18.21 +/- 4.05 0.455% * 2.3626% (0.89 10.00 0.02 0.02) = 0.013% HN LYS+ 55 - HN GLU- 45 14.75 +/- 2.75 0.796% * 0.2611% (0.98 1.00 0.02 0.02) = 0.002% HN VAL 87 - HN GLU- 45 18.07 +/- 3.16 0.701% * 0.0989% (0.37 1.00 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.93, 8.21, 118.40 ppm): 1 chemical-shift based assignment, quality = 0.22, support = 0.02, residual support = 0.02: HN LYS+ 72 - HN GLU- 45 13.09 +/- 2.41 100.000% *100.0000% (0.22 0.02 0.02) = 100.000% kept Distance limit 4.73 A violated in 20 structures by 8.36 A, eliminated. Peak unassigned. Peak 755 (2.02, 8.21, 118.40 ppm): 18 chemical-shift based assignments, quality = 0.814, support = 5.34, residual support = 31.2: O HB3 GLU- 45 - HN GLU- 45 3.13 +/- 0.46 35.411% * 65.6870% (0.91 10.0 5.45 32.69) = 74.266% kept O HB2 GLU- 45 - HN GLU- 45 3.27 +/- 0.48 31.997% * 14.0821% (0.20 10.0 5.38 32.69) = 14.386% kept * HB2 LYS+ 44 - HN GLU- 45 4.02 +/- 0.62 20.146% * 16.7538% (0.99 1.0 4.71 20.14) = 10.776% kept HB VAL 62 - HN GLU- 45 6.96 +/- 2.22 6.305% * 2.7861% (0.41 1.0 1.90 10.22) = 0.561% kept HB3 PRO 31 - HN GLU- 45 9.99 +/- 2.47 1.884% * 0.0712% (0.99 1.0 0.02 0.02) = 0.004% HG2 GLU- 64 - HN GLU- 45 11.50 +/- 1.86 0.758% * 0.0570% (0.79 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN GLU- 45 14.65 +/- 3.90 0.833% * 0.0517% (0.72 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 45 17.76 +/- 3.94 0.377% * 0.0460% (0.64 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 45 18.30 +/- 3.83 0.217% * 0.0657% (0.91 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 17.12 +/- 3.85 0.363% * 0.0318% (0.44 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 21.69 +/- 4.69 0.158% * 0.0673% (0.93 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 45 21.40 +/- 4.65 0.152% * 0.0697% (0.97 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 45 19.34 +/- 4.21 0.506% * 0.0177% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 23.06 +/- 3.96 0.136% * 0.0570% (0.79 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 18.47 +/- 2.90 0.203% * 0.0374% (0.52 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 21.68 +/- 5.01 0.162% * 0.0460% (0.64 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 17.82 +/- 3.00 0.250% * 0.0293% (0.41 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 45 20.45 +/- 3.02 0.141% * 0.0432% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 756 (4.51, 8.28, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 757 (1.47, 8.28, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 758 (8.21, 8.22, 118.42 ppm): 1 diagonal assignment: * HN GLU- 45 - HN GLU- 45 (0.95) kept Peak 759 (2.43, 8.22, 118.42 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 4.82, residual support = 32.7: * HG2 GLU- 45 - HN GLU- 45 2.75 +/- 0.74 47.367% * 54.1477% (0.96 4.71 32.69) = 52.351% kept HG3 GLU- 45 - HN GLU- 45 2.58 +/- 0.69 51.329% * 45.4756% (0.77 4.94 32.69) = 47.644% kept HB2 MET 1 - HN GLU- 45 21.91 +/- 8.63 0.710% * 0.1995% (0.83 0.02 0.02) = 0.003% HA1 GLY 58 - HN GLU- 45 11.91 +/- 1.80 0.594% * 0.1772% (0.74 0.02 0.02) = 0.002% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 760 (7.83, 8.22, 118.42 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 1.36, residual support = 0.02: HN LYS+ 63 - HN GLU- 45 8.71 +/- 1.89 53.333% * 97.0140% (0.95 1.00 1.37 0.02) = 99.239% kept T HN ALA 93 - HN GLU- 45 18.21 +/- 4.05 11.702% * 2.2050% (0.15 10.00 0.02 0.02) = 0.495% kept HN LYS+ 55 - HN GLU- 45 14.75 +/- 2.75 18.003% * 0.5875% (0.39 1.00 0.02 0.02) = 0.203% kept HD22 ASN 89 - HN GLU- 45 16.72 +/- 4.28 16.962% * 0.1934% (0.13 1.00 0.02 0.02) = 0.063% Reference assignment not found: HN LYS+ 44 - HN GLU- 45 Distance limit 4.43 A violated in 19 structures by 3.93 A, eliminated. Peak unassigned. Peak 761 (0.93, 8.22, 118.42 ppm): 12 chemical-shift based assignments, quality = 0.692, support = 2.17, residual support = 7.67: QG2 VAL 62 - HN GLU- 45 4.99 +/- 2.40 38.531% * 44.4208% (0.73 2.53 10.22) = 74.528% kept HG12 ILE 68 - HN GLU- 45 7.94 +/- 2.01 15.209% * 18.1075% (0.66 1.15 0.38) = 11.992% kept HG3 LYS+ 63 - HN GLU- 45 10.37 +/- 2.89 7.663% * 16.1118% (0.54 1.24 0.02) = 5.376% kept QG2 ILE 29 - HN GLU- 45 8.22 +/- 2.54 17.086% * 6.1313% (0.66 0.39 0.02) = 4.562% kept HG13 ILE 68 - HN GLU- 45 8.39 +/- 1.82 7.353% * 8.4672% (0.17 2.11 0.38) = 2.711% kept HG12 ILE 29 - HN GLU- 45 10.40 +/- 2.19 3.185% * 4.8299% (0.77 0.26 0.02) = 0.670% kept QG2 VAL 99 - HN GLU- 45 12.35 +/- 2.75 3.577% * 0.3331% (0.69 0.02 0.02) = 0.052% QD1 LEU 17 - HN GLU- 45 13.69 +/- 3.25 2.339% * 0.4577% (0.95 0.02 0.02) = 0.047% QG1 VAL 105 - HN GLU- 45 15.44 +/- 3.16 1.251% * 0.4547% (0.95 0.02 0.02) = 0.025% HG LEU 74 - HN GLU- 45 13.90 +/- 2.87 1.338% * 0.3000% (0.62 0.02 0.02) = 0.017% QG2 VAL 73 - HN GLU- 45 14.41 +/- 2.30 1.245% * 0.3151% (0.66 0.02 0.02) = 0.017% QG2 VAL 87 - HN GLU- 45 15.66 +/- 3.09 1.223% * 0.0708% (0.15 0.02 0.02) = 0.004% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.49, 8.22, 118.42 ppm): 7 chemical-shift based assignments, quality = 0.204, support = 1.7, residual support = 3.85: HG LEU 43 - HN GLU- 45 5.78 +/- 0.89 36.597% * 76.5362% (0.17 1.99 4.55) = 84.530% kept HB3 LEU 67 - HN GLU- 45 5.77 +/- 1.71 38.706% * 11.4402% (0.36 0.14 0.02) = 13.363% kept QB ALA 70 - HN GLU- 45 10.31 +/- 2.30 11.151% * 4.0552% (0.88 0.02 0.02) = 1.365% kept HG3 LYS+ 72 - HN GLU- 45 14.41 +/- 3.56 6.018% * 1.8060% (0.39 0.02 0.02) = 0.328% kept HB2 LYS+ 72 - HN GLU- 45 14.30 +/- 3.07 3.724% * 2.3112% (0.50 0.02 0.02) = 0.260% kept HG LEU 74 - HN GLU- 45 13.90 +/- 2.87 3.104% * 1.0095% (0.22 0.02 0.02) = 0.095% HD3 LYS+ 108 - HN GLU- 45 22.80 +/- 3.85 0.699% * 2.8418% (0.62 0.02 0.02) = 0.060% Distance limit 4.71 A violated in 0 structures by 0.27 A, kept. Peak 763 (4.22, 8.22, 118.42 ppm): 18 chemical-shift based assignments, quality = 0.442, support = 4.82, residual support = 15.0: O HA LYS+ 44 - HN GLU- 45 3.25 +/- 0.37 49.359% * 40.0717% (0.18 10.0 5.79 20.14) = 64.954% kept HA ALA 42 - HN GLU- 45 4.82 +/- 1.31 26.627% * 34.4117% (0.95 1.0 3.30 5.98) = 30.090% kept HA SER 49 - HN GLU- 45 8.15 +/- 1.41 6.250% * 14.5916% (0.69 1.0 1.91 2.87) = 2.995% kept HB3 SER 49 - HN GLU- 45 7.90 +/- 2.01 6.940% * 8.2104% (0.96 1.0 0.78 2.87) = 1.871% kept HA PRO 59 - HN GLU- 45 11.61 +/- 2.15 1.621% * 0.8928% (0.21 1.0 0.38 0.02) = 0.048% HA GLU- 18 - HN GLU- 45 14.23 +/- 3.69 2.971% * 0.1607% (0.73 1.0 0.02 0.02) = 0.016% HA ASN 89 - HN GLU- 45 15.76 +/- 3.01 0.972% * 0.1964% (0.89 1.0 0.02 0.02) = 0.006% HA LYS+ 110 - HN GLU- 45 22.55 +/- 5.07 0.404% * 0.2099% (0.95 1.0 0.02 0.02) = 0.003% HA GLU- 64 - HN GLU- 45 11.76 +/- 2.19 1.446% * 0.0524% (0.24 1.0 0.02 0.02) = 0.002% HA ALA 11 - HN GLU- 45 20.54 +/- 4.28 0.374% * 0.1942% (0.88 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HN GLU- 45 16.33 +/- 3.04 0.528% * 0.1361% (0.62 1.0 0.02 0.02) = 0.002% HA GLU- 12 - HN GLU- 45 20.53 +/- 3.83 0.297% * 0.2099% (0.95 1.0 0.02 0.02) = 0.002% HA GLU- 109 - HN GLU- 45 21.69 +/- 4.80 0.353% * 0.1607% (0.73 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN GLU- 45 15.34 +/- 2.29 0.724% * 0.0711% (0.32 1.0 0.02 0.02) = 0.002% HA HIS+ 8 - HN GLU- 45 19.21 +/- 4.46 0.446% * 0.1107% (0.50 1.0 0.02 0.02) = 0.002% HB3 HIS+ 14 - HN GLU- 45 20.22 +/- 3.15 0.253% * 0.1757% (0.80 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN GLU- 45 22.40 +/- 3.74 0.210% * 0.1024% (0.47 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 45 23.02 +/- 4.00 0.226% * 0.0416% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 764 (2.02, 8.22, 118.42 ppm): 18 chemical-shift based assignments, quality = 0.811, support = 5.34, residual support = 31.3: O HB3 GLU- 45 - HN GLU- 45 3.13 +/- 0.46 35.411% * 63.3017% (0.94 10.0 5.45 32.69) = 71.455% kept * O HB2 GLU- 45 - HN GLU- 45 3.27 +/- 0.48 31.997% * 17.9558% (0.27 10.0 5.38 32.69) = 18.314% kept HB2 LYS+ 44 - HN GLU- 45 4.02 +/- 0.62 20.146% * 14.9041% (0.94 1.0 4.71 20.14) = 9.571% kept HB VAL 62 - HN GLU- 45 6.96 +/- 2.22 6.305% * 3.2360% (0.50 1.0 1.90 10.22) = 0.650% kept HB3 PRO 31 - HN GLU- 45 9.99 +/- 2.47 1.884% * 0.0633% (0.94 1.0 0.02 0.02) = 0.004% HG2 GLU- 64 - HN GLU- 45 11.50 +/- 1.86 0.758% * 0.0444% (0.66 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN GLU- 45 14.65 +/- 3.90 0.833% * 0.0392% (0.58 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 45 17.76 +/- 3.94 0.377% * 0.0340% (0.50 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 45 18.30 +/- 3.83 0.217% * 0.0539% (0.80 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 17.12 +/- 3.85 0.363% * 0.0308% (0.46 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 45 19.34 +/- 4.21 0.506% * 0.0220% (0.33 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 45 21.40 +/- 4.65 0.152% * 0.0596% (0.88 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 21.69 +/- 4.69 0.158% * 0.0560% (0.83 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 17.82 +/- 3.00 0.250% * 0.0340% (0.50 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 21.68 +/- 5.01 0.162% * 0.0494% (0.73 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 23.06 +/- 3.96 0.136% * 0.0579% (0.86 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 18.47 +/- 2.90 0.203% * 0.0265% (0.39 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 45 20.45 +/- 3.02 0.141% * 0.0314% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 765 (2.25, 8.22, 118.42 ppm): 7 chemical-shift based assignments, quality = 0.586, support = 0.02, residual support = 0.02: HG2 GLU- 56 - HN GLU- 45 14.49 +/- 4.48 19.877% * 20.0934% (0.69 0.02 0.02) = 28.785% kept HA1 GLY 58 - HN GLU- 45 11.91 +/- 1.80 25.246% * 11.6665% (0.40 0.02 0.02) = 21.227% kept HG3 GLU- 10 - HN GLU- 45 19.06 +/- 4.64 12.146% * 19.0076% (0.66 0.02 0.02) = 16.638% kept HB VAL 80 - HN GLU- 45 21.83 +/- 4.67 7.138% * 27.4264% (0.95 0.02 0.02) = 14.109% kept HG3 GLU- 75 - HN GLU- 45 18.51 +/- 3.91 12.419% * 11.3760% (0.39 0.02 0.02) = 10.182% kept HB3 PRO 52 - HN GLU- 45 15.65 +/- 2.30 14.151% * 6.1606% (0.21 0.02 0.02) = 6.283% kept HG3 MET 118 - HN GLU- 45 20.26 +/- 5.01 9.023% * 4.2695% (0.15 0.02 0.02) = 2.776% kept Distance limit 4.17 A violated in 17 structures by 5.35 A, eliminated. Peak unassigned. Peak 766 (4.14, 8.12, 118.45 ppm): 7 chemical-shift based assignments, quality = 0.984, support = 4.94, residual support = 19.6: * O HB2 SER 88 - HN SER 88 3.02 +/- 0.42 66.685% * 81.2345% (0.99 10.0 4.97 19.47) = 92.783% kept HA ASN 89 - HN SER 88 4.61 +/- 0.46 22.696% * 18.5472% (0.97 1.0 4.66 21.23) = 7.210% kept HA2 GLY 71 - HN SER 88 12.91 +/- 4.36 2.705% * 0.0750% (0.91 1.0 0.02 0.02) = 0.003% HB THR 106 - HN SER 88 9.41 +/- 3.09 5.524% * 0.0181% (0.22 1.0 0.02 0.23) = 0.002% HD2 PRO 59 - HN SER 88 18.13 +/- 4.44 1.032% * 0.0621% (0.75 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN SER 88 16.80 +/- 3.50 0.607% * 0.0381% (0.46 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN SER 88 20.79 +/- 5.92 0.751% * 0.0251% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.12, 118.45 ppm): 12 chemical-shift based assignments, quality = 0.558, support = 3.25, residual support = 26.6: * O HA VAL 87 - HN SER 88 3.22 +/- 0.33 23.721% * 40.7231% (0.56 10.0 2.66 35.28) = 53.082% kept O HB3 SER 88 - HN SER 88 3.64 +/- 0.37 18.558% * 32.2482% (0.44 10.0 4.29 19.47) = 32.886% kept HA ASN 89 - HN SER 88 4.61 +/- 0.46 7.847% * 15.4593% (0.91 1.0 4.66 21.23) = 6.666% kept HB2 SER 85 - HN SER 88 4.98 +/- 1.73 15.498% * 4.7551% (0.85 1.0 1.52 0.40) = 4.049% kept HD2 PRO 86 - HN SER 88 5.05 +/- 1.10 6.501% * 5.5537% (0.97 1.0 1.58 2.28) = 1.984% kept HD3 PRO 86 - HN SER 88 3.70 +/- 1.48 23.797% * 1.0087% (0.13 1.0 2.07 2.28) = 1.319% kept HD2 PRO 116 - HN SER 88 8.42 +/- 3.48 3.006% * 0.0718% (0.98 1.0 0.02 0.02) = 0.012% HA LYS+ 44 - HN SER 88 16.80 +/- 3.50 0.276% * 0.0515% (0.71 1.0 0.02 0.02) = 0.001% HA VAL 125 - HN SER 88 20.25 +/- 4.64 0.161% * 0.0718% (0.98 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN SER 88 16.22 +/- 2.68 0.266% * 0.0269% (0.37 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 88 16.32 +/- 2.02 0.198% * 0.0173% (0.24 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 88 17.01 +/- 1.87 0.170% * 0.0126% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 768 (8.11, 8.12, 118.45 ppm): 1 diagonal assignment: * HN SER 88 - HN SER 88 (0.93) kept Peak 769 (7.79, 8.12, 118.45 ppm): 4 chemical-shift based assignments, quality = 0.976, support = 4.88, residual support = 35.2: * T HN VAL 87 - HN SER 88 2.08 +/- 0.63 89.160% * 97.1967% (0.98 10.00 4.90 35.28) = 99.696% kept HN ALA 93 - HN SER 88 8.74 +/- 1.90 9.879% * 2.6704% (0.72 1.00 0.75 0.02) = 0.303% kept HN THR 46 - HN SER 88 17.47 +/- 3.78 0.353% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HN LYS+ 55 - HN SER 88 18.65 +/- 6.63 0.607% * 0.0368% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.78, 8.12, 118.45 ppm): 6 chemical-shift based assignments, quality = 0.333, support = 4.17, residual support = 18.9: HA ASN 89 - HN SER 88 4.61 +/- 0.46 50.997% * 66.5573% (0.25 4.66 21.23) = 88.987% kept HA PRO 116 - HN SER 88 8.29 +/- 3.31 18.595% * 15.0618% (0.98 0.27 0.02) = 7.343% kept HA ASP- 115 - HN SER 88 10.25 +/- 3.20 7.772% * 16.0874% (0.97 0.30 0.02) = 3.278% kept HA LYS+ 113 - HN SER 88 11.34 +/- 3.48 9.823% * 0.9927% (0.88 0.02 0.02) = 0.256% kept HA ASN 15 - HN SER 88 15.00 +/- 4.11 3.012% * 1.1069% (0.99 0.02 0.02) = 0.087% HA VAL 40 - HN SER 88 16.83 +/- 5.23 9.802% * 0.1938% (0.17 0.02 0.02) = 0.050% Distance limit 4.99 A violated in 0 structures by 0.05 A, kept. Peak 771 (4.39, 8.12, 118.45 ppm): 14 chemical-shift based assignments, quality = 0.975, support = 4.61, residual support = 19.5: * O HA SER 88 - HN SER 88 2.73 +/- 0.18 67.817% * 84.7949% (0.99 10.0 4.61 19.47) = 96.037% kept HA ASN 89 - HN SER 88 4.61 +/- 0.46 16.041% * 14.7492% (0.74 1.0 4.66 21.23) = 3.951% kept HA ASN 57 - HN SER 88 18.42 +/- 6.72 4.479% * 0.0514% (0.60 1.0 0.02 0.02) = 0.004% HA VAL 73 - HN SER 88 10.62 +/- 1.40 1.394% * 0.0822% (0.96 1.0 0.02 0.02) = 0.002% HA TRP 51 - HN SER 88 18.40 +/- 4.43 1.430% * 0.0708% (0.82 1.0 0.02 0.02) = 0.002% HA ALA 37 - HN SER 88 20.28 +/- 6.18 1.906% * 0.0480% (0.56 1.0 0.02 0.02) = 0.002% HA THR 24 - HN SER 88 17.08 +/- 4.88 1.884% * 0.0349% (0.41 1.0 0.02 0.02) = 0.001% HA THR 38 - HN SER 88 18.55 +/- 5.76 1.213% * 0.0318% (0.37 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN SER 88 13.44 +/- 2.63 1.165% * 0.0149% (0.17 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HN SER 88 17.17 +/- 3.99 0.523% * 0.0318% (0.37 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN SER 88 16.00 +/- 4.05 1.251% * 0.0131% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 88 18.79 +/- 3.60 0.294% * 0.0413% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN SER 88 16.83 +/- 2.62 0.357% * 0.0168% (0.19 1.0 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN SER 88 21.76 +/- 5.31 0.246% * 0.0189% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 772 (4.90, 8.12, 118.45 ppm): 6 chemical-shift based assignments, quality = 0.159, support = 4.61, residual support = 21.0: HA ASN 89 - HN SER 88 4.61 +/- 0.46 54.315% * 93.6811% (0.16 4.66 21.23) = 98.899% kept HA GLN 102 - HN SER 88 9.01 +/- 2.47 17.156% * 1.7551% (0.68 0.02 0.84) = 0.585% kept HA ALA 33 - HN SER 88 14.65 +/- 4.77 4.596% * 1.7551% (0.68 0.02 0.02) = 0.157% kept HA SER 69 - HN SER 88 13.90 +/- 3.82 7.872% * 0.9589% (0.37 0.02 0.02) = 0.147% kept HA ILE 19 - HN SER 88 10.77 +/- 4.15 12.746% * 0.5056% (0.19 0.02 0.21) = 0.125% kept HA HIS+ 98 - HN SER 88 16.09 +/- 2.91 3.315% * 1.3442% (0.52 0.02 0.02) = 0.087% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 773 (0.91, 8.12, 118.45 ppm): 14 chemical-shift based assignments, quality = 0.887, support = 5.43, residual support = 31.2: * QG2 VAL 87 - HN SER 88 3.22 +/- 0.76 43.878% * 67.0018% (0.91 5.95 35.28) = 85.450% kept QG2 VAL 105 - HN SER 88 6.21 +/- 2.20 18.791% * 24.4093% (0.79 2.50 7.81) = 13.332% kept QD1 LEU 17 - HN SER 88 8.88 +/- 4.91 7.147% * 2.5434% (0.27 0.75 0.02) = 0.528% kept HG LEU 74 - HN SER 88 9.83 +/- 2.03 3.833% * 3.9697% (0.58 0.55 0.02) = 0.442% kept QG1 VAL 105 - HN SER 88 7.63 +/- 1.98 6.493% * 0.7924% (0.25 0.26 7.81) = 0.150% kept QG2 VAL 99 - HN SER 88 13.47 +/- 3.14 7.545% * 0.1864% (0.75 0.02 0.02) = 0.041% HG13 ILE 68 - HN SER 88 12.30 +/- 3.62 2.468% * 0.2308% (0.93 0.02 0.02) = 0.017% QG2 VAL 73 - HN SER 88 9.71 +/- 1.37 2.341% * 0.1953% (0.79 0.02 0.02) = 0.013% QG1 VAL 47 - HN SER 88 13.30 +/- 3.55 1.824% * 0.2038% (0.82 0.02 0.02) = 0.011% QD1 LEU 67 - HN SER 88 13.36 +/- 3.06 1.329% * 0.2188% (0.88 0.02 0.02) = 0.008% QG1 VAL 80 - HN SER 88 11.06 +/- 1.99 1.484% * 0.1003% (0.41 0.02 0.02) = 0.004% QG1 VAL 122 - HN SER 88 13.42 +/- 2.84 1.293% * 0.0678% (0.27 0.02 0.02) = 0.003% QG2 VAL 47 - HN SER 88 13.49 +/- 3.22 1.121% * 0.0427% (0.17 0.02 0.02) = 0.001% QG2 VAL 125 - HN SER 88 17.57 +/- 3.87 0.454% * 0.0376% (0.15 0.02 0.02) = 0.000% Distance limit 5.05 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): 7 chemical-shift based assignments, quality = 0.878, support = 2.82, residual support = 20.5: * HG3 LYS+ 44 - HN LYS+ 44 3.55 +/- 0.85 58.028% * 89.3314% (0.90 2.87 20.85) = 96.649% kept QD1 ILE 68 - HN LYS+ 44 6.23 +/- 1.46 21.687% * 7.8200% (0.14 1.63 10.22) = 3.162% kept HG3 LYS+ 66 - HN LYS+ 44 10.81 +/- 1.56 3.211% * 1.9031% (0.37 0.15 0.02) = 0.114% kept HG12 ILE 100 - HN LYS+ 44 13.61 +/- 4.27 4.037% * 0.5408% (0.78 0.02 0.02) = 0.041% QD1 LEU 9 - HN LYS+ 44 13.31 +/- 5.10 6.751% * 0.1733% (0.25 0.02 0.02) = 0.022% QD2 LEU 9 - HN LYS+ 44 13.99 +/- 5.01 4.161% * 0.0962% (0.14 0.02 0.02) = 0.007% HG LEU 74 - HN LYS+ 44 13.65 +/- 2.62 2.125% * 0.1352% (0.20 0.02 0.02) = 0.005% Distance limit 4.29 A violated in 0 structures by 0.02 A, kept. Peak 776 (2.26, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 0.02, residual support = 0.0538: HA1 GLY 58 - HN LYS+ 44 12.75 +/- 2.26 29.296% * 21.1488% (0.40 0.02 0.12) = 32.485% kept HB VAL 80 - HN LYS+ 44 21.55 +/- 4.85 12.093% * 36.8577% (0.69 0.02 0.02) = 23.369% kept HG2 GLU- 56 - HN LYS+ 44 15.72 +/- 4.68 22.965% * 18.1008% (0.34 0.02 0.02) = 21.794% kept HG3 GLU- 10 - HN LYS+ 44 18.19 +/- 4.45 17.878% * 16.4512% (0.31 0.02 0.02) = 15.420% kept HG3 GLU- 75 - HN LYS+ 44 18.16 +/- 3.71 17.768% * 7.4415% (0.14 0.02 0.02) = 6.932% kept Distance limit 4.20 A violated in 19 structures by 6.10 A, eliminated. Peak unassigned. Peak 777 (3.50, 7.90, 118.11 ppm): 6 chemical-shift based assignments, quality = 0.437, support = 0.268, residual support = 0.117: HA ILE 48 - HN LYS+ 44 8.40 +/- 1.54 25.311% * 70.1466% (0.34 0.34 0.15) = 77.041% kept HB3 SER 69 - HN LYS+ 44 8.64 +/- 1.60 22.047% * 10.4624% (0.85 0.02 0.02) = 10.009% kept HA1 GLY 30 - HN LYS+ 44 9.51 +/- 2.35 20.392% * 10.8411% (0.89 0.02 0.02) = 9.593% kept HD3 PRO 31 - HN LYS+ 44 9.15 +/- 1.58 17.666% * 1.9370% (0.16 0.02 0.02) = 1.485% kept HA ASN 89 - HN LYS+ 44 15.40 +/- 2.74 5.714% * 4.9064% (0.40 0.02 0.02) = 1.216% kept HA1 GLY 71 - HN LYS+ 44 12.11 +/- 2.16 8.871% * 1.7065% (0.14 0.02 0.02) = 0.657% kept Distance limit 4.47 A violated in 15 structures by 1.89 A, eliminated. Peak unassigned. Peak 778 (2.08, 7.90, 118.11 ppm): 12 chemical-shift based assignments, quality = 0.672, support = 4.27, residual support = 10.0: * HB2 LEU 43 - HN LYS+ 44 3.99 +/- 0.58 39.690% * 70.1666% (0.85 3.89 10.05) = 71.047% kept HB3 LEU 43 - HN LYS+ 44 3.79 +/- 0.72 45.048% * 24.9396% (0.23 5.24 10.05) = 28.661% kept HG3 GLU- 56 - HN LYS+ 44 15.15 +/- 4.26 3.599% * 2.3331% (0.20 0.55 0.02) = 0.214% kept HB VAL 65 - HN LYS+ 44 11.35 +/- 2.03 4.157% * 0.2468% (0.58 0.02 0.02) = 0.026% HB3 GLU- 75 - HN LYS+ 44 16.69 +/- 3.58 1.941% * 0.3758% (0.89 0.02 0.02) = 0.019% HB VAL 125 - HN LYS+ 44 23.73 +/- 7.90 1.143% * 0.3522% (0.83 0.02 0.02) = 0.010% HB VAL 87 - HN LYS+ 44 18.33 +/- 4.82 0.814% * 0.2621% (0.62 0.02 0.02) = 0.005% HB3 LYS+ 120 - HN LYS+ 44 21.38 +/- 5.67 0.581% * 0.3187% (0.75 0.02 0.02) = 0.005% HG3 ARG+ 53 - HN LYS+ 44 16.86 +/- 3.49 0.749% * 0.1857% (0.44 0.02 0.02) = 0.004% HA1 GLY 58 - HN LYS+ 44 12.75 +/- 2.26 1.700% * 0.0649% (0.15 0.02 0.12) = 0.003% HD3 LYS+ 110 - HN LYS+ 44 22.98 +/- 5.00 0.289% * 0.3807% (0.90 0.02 0.02) = 0.003% HB2 LYS+ 110 - HN LYS+ 44 22.22 +/- 4.25 0.289% * 0.3739% (0.89 0.02 0.02) = 0.003% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.20, 7.90, 118.11 ppm): 8 chemical-shift based assignments, quality = 0.621, support = 4.64, residual support = 20.1: * HN GLU- 45 - HN LYS+ 44 3.05 +/- 0.57 92.382% * 97.0938% (0.62 4.65 20.14) = 99.963% kept HN ALA 33 - HN LYS+ 44 12.19 +/- 2.17 2.041% * 0.5872% (0.87 0.02 0.02) = 0.013% HN LYS+ 117 - HN LYS+ 44 17.86 +/- 4.81 0.993% * 0.6031% (0.90 0.02 0.02) = 0.007% HN ASN 119 - HN LYS+ 44 19.59 +/- 5.53 0.758% * 0.5278% (0.78 0.02 0.02) = 0.004% HN ALA 11 - HN LYS+ 44 18.60 +/- 4.17 1.043% * 0.3690% (0.55 0.02 0.02) = 0.004% HN VAL 94 - HN LYS+ 44 15.88 +/- 3.24 1.264% * 0.2501% (0.37 0.02 0.02) = 0.004% HN LYS+ 120 - HN LYS+ 44 20.47 +/- 5.35 0.807% * 0.2962% (0.44 0.02 0.02) = 0.003% HN VAL 105 - HN LYS+ 44 16.77 +/- 2.86 0.713% * 0.2728% (0.41 0.02 0.02) = 0.002% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.52, 7.90, 118.11 ppm): 8 chemical-shift based assignments, quality = 0.903, support = 4.04, residual support = 10.0: * HG LEU 43 - HN LYS+ 44 3.67 +/- 0.89 83.425% * 97.9593% (0.90 4.04 10.05) = 99.939% kept HG3 LYS+ 72 - HN LYS+ 44 13.56 +/- 3.11 3.499% * 0.4203% (0.78 0.02 0.02) = 0.018% HB2 LYS+ 72 - HN LYS+ 44 13.51 +/- 2.53 3.196% * 0.3703% (0.69 0.02 0.02) = 0.014% HG LEU 9 - HN LYS+ 44 16.70 +/- 5.51 2.693% * 0.4203% (0.78 0.02 0.02) = 0.014% QG2 VAL 80 - HN LYS+ 44 18.37 +/- 3.87 1.519% * 0.2939% (0.55 0.02 0.02) = 0.005% HB3 LEU 23 - HN LYS+ 44 14.72 +/- 1.91 2.113% * 0.1347% (0.25 0.02 0.02) = 0.003% HG LEU 74 - HN LYS+ 44 13.65 +/- 2.62 2.848% * 0.0879% (0.16 0.02 0.02) = 0.003% HD3 LYS+ 108 - HN LYS+ 44 22.60 +/- 3.51 0.707% * 0.3134% (0.58 0.02 0.02) = 0.003% Distance limit 4.49 A violated in 0 structures by 0.03 A, kept. Peak 781 (0.91, 7.90, 118.11 ppm): 15 chemical-shift based assignments, quality = 0.839, support = 0.878, residual support = 4.32: QD1 LEU 67 - HN LYS+ 44 5.06 +/- 1.36 25.801% * 29.2950% (0.85 0.82 1.72) = 42.883% kept HG13 ILE 68 - HN LYS+ 44 7.26 +/- 1.75 13.624% * 43.9620% (0.89 1.18 10.22) = 33.981% kept QG1 VAL 47 - HN LYS+ 44 5.75 +/- 1.59 18.965% * 19.2046% (0.81 0.57 0.48) = 20.664% kept QG2 VAL 47 - HN LYS+ 44 6.57 +/- 1.50 10.098% * 3.4112% (0.20 0.40 0.48) = 1.954% kept QG1 VAL 40 - HN LYS+ 44 6.03 +/- 0.75 11.718% * 0.1326% (0.16 0.02 0.02) = 0.088% QG1 VAL 122 - HN LYS+ 44 17.79 +/- 6.47 5.829% * 0.2584% (0.31 0.02 0.02) = 0.085% QG2 VAL 99 - HN LYS+ 44 12.10 +/- 2.69 2.859% * 0.5203% (0.62 0.02 0.02) = 0.084% QG2 VAL 73 - HN LYS+ 44 13.75 +/- 2.17 2.076% * 0.5500% (0.66 0.02 0.02) = 0.065% QG2 VAL 105 - HN LYS+ 44 14.20 +/- 2.72 1.528% * 0.6570% (0.78 0.02 0.02) = 0.057% QG2 VAL 87 - HN LYS+ 44 15.59 +/- 3.76 1.255% * 0.7310% (0.87 0.02 0.02) = 0.052% HG LEU 74 - HN LYS+ 44 13.65 +/- 2.62 1.300% * 0.4409% (0.53 0.02 0.02) = 0.033% QD1 LEU 17 - HN LYS+ 44 12.98 +/- 2.76 2.542% * 0.1686% (0.20 0.02 0.02) = 0.024% QG1 VAL 80 - HN LYS+ 44 17.86 +/- 3.66 0.649% * 0.3687% (0.44 0.02 0.02) = 0.014% QG1 VAL 105 - HN LYS+ 44 15.34 +/- 2.71 1.091% * 0.1499% (0.18 0.02 0.02) = 0.009% QG2 VAL 125 - HN LYS+ 44 19.85 +/- 6.58 0.664% * 0.1499% (0.18 0.02 0.02) = 0.006% Distance limit 4.74 A violated in 0 structures by 0.03 A, kept. Peak 782 (1.80, 7.90, 118.11 ppm): 15 chemical-shift based assignments, quality = 0.872, support = 3.01, residual support = 20.8: O HB3 LYS+ 44 - HN LYS+ 44 2.98 +/- 0.54 78.230% * 99.0105% (0.87 10.0 3.02 20.85) = 99.980% kept HG2 PRO 31 - HN LYS+ 44 8.42 +/- 2.15 8.452% * 0.0822% (0.72 1.0 0.02 0.02) = 0.009% HB3 LYS+ 63 - HN LYS+ 44 11.52 +/- 2.21 2.046% * 0.0947% (0.83 1.0 0.02 0.02) = 0.003% HB3 LYS+ 117 - HN LYS+ 44 19.26 +/- 5.91 1.063% * 0.1024% (0.90 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 44 13.83 +/- 2.88 2.346% * 0.0460% (0.41 1.0 0.02 0.02) = 0.001% HB3 HIS+ 7 - HN LYS+ 44 19.31 +/- 4.64 0.977% * 0.1017% (0.90 1.0 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN LYS+ 44 19.12 +/- 5.82 0.953% * 0.1024% (0.90 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN LYS+ 44 17.81 +/- 4.05 0.783% * 0.0784% (0.69 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN LYS+ 44 14.10 +/- 3.35 1.413% * 0.0350% (0.31 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HN LYS+ 44 20.68 +/- 4.86 0.391% * 0.1024% (0.90 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HN LYS+ 44 21.96 +/- 4.64 0.636% * 0.0581% (0.51 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 44 23.51 +/- 3.59 0.314% * 0.1026% (0.90 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 44 20.05 +/- 6.27 0.972% * 0.0285% (0.25 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 44 16.80 +/- 3.07 0.655% * 0.0350% (0.31 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 44 16.31 +/- 2.26 0.771% * 0.0203% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.245, support = 5.75, residual support = 20.8: O HA LYS+ 44 - HN LYS+ 44 2.76 +/- 0.13 92.492% * 94.6019% (0.24 10.0 5.77 20.85) = 99.719% kept HA ILE 48 - HN LYS+ 44 8.40 +/- 1.54 4.957% * 4.8574% (0.73 1.0 0.34 0.15) = 0.274% kept HA ASN 89 - HN LYS+ 44 15.40 +/- 2.74 1.125% * 0.2868% (0.74 1.0 0.02 0.02) = 0.004% HB3 SER 27 - HN LYS+ 44 15.80 +/- 2.85 1.094% * 0.1845% (0.48 1.0 0.02 0.02) = 0.002% HD3 PRO 112 - HN LYS+ 44 21.64 +/- 4.24 0.332% * 0.0694% (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 784 (8.82, 8.83, 118.01 ppm): 1 diagonal assignment: * HN LYS+ 60 - HN LYS+ 60 (0.89) kept Peak 785 (4.26, 8.83, 118.01 ppm): 19 chemical-shift based assignments, quality = 0.613, support = 3.94, residual support = 17.4: O HA PRO 59 - HN LYS+ 60 3.17 +/- 0.27 42.327% * 80.3415% (0.60 10.0 3.97 17.47) = 88.079% kept HD3 PRO 59 - HN LYS+ 60 4.07 +/- 0.73 26.233% * 17.2255% (0.68 1.0 3.79 17.47) = 11.704% kept HA VAL 65 - HN LYS+ 60 8.51 +/- 2.24 5.811% * 1.1646% (0.76 1.0 0.23 0.02) = 0.175% kept HA GLU- 56 - HN LYS+ 60 9.21 +/- 2.30 3.425% * 0.1278% (0.96 1.0 0.02 0.02) = 0.011% HA PRO 52 - HN LYS+ 60 10.87 +/- 3.55 4.373% * 0.0910% (0.68 1.0 0.02 0.02) = 0.010% HA SER 49 - HN LYS+ 60 7.79 +/- 2.74 7.883% * 0.0204% (0.15 1.0 0.02 0.02) = 0.004% HA GLU- 75 - HN LYS+ 60 17.73 +/- 5.49 0.990% * 0.1313% (0.99 1.0 0.02 0.02) = 0.003% HA HIS+ 4 - HN LYS+ 60 18.58 +/- 7.54 1.184% * 0.1061% (0.80 1.0 0.02 0.02) = 0.003% HA GLU- 54 - HN LYS+ 60 11.52 +/- 3.72 3.506% * 0.0262% (0.20 1.0 0.02 0.02) = 0.002% HA HIS+ 8 - HN LYS+ 60 20.37 +/- 4.98 1.328% * 0.0368% (0.28 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 60 17.95 +/- 3.93 0.558% * 0.0752% (0.56 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 60 17.38 +/- 2.84 0.326% * 0.1190% (0.89 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN LYS+ 60 22.21 +/- 5.62 0.268% * 0.1188% (0.89 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN LYS+ 60 24.10 +/- 5.17 0.304% * 0.0857% (0.64 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN LYS+ 60 21.49 +/- 4.61 0.226% * 0.1061% (0.80 1.0 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 60 20.28 +/- 4.07 0.215% * 0.0910% (0.68 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 60 21.16 +/- 3.48 0.179% * 0.0857% (0.64 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 60 16.98 +/- 4.51 0.608% * 0.0179% (0.13 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 60 21.32 +/- 4.02 0.256% * 0.0295% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 786 (7.43, 8.83, 118.01 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 4.57, residual support = 16.5: * T HN THR 61 - HN LYS+ 60 3.42 +/- 0.56 83.489% * 99.5458% (0.96 10.00 4.57 16.52) = 99.910% kept HN GLU- 64 - HN LYS+ 60 6.96 +/- 1.77 16.511% * 0.4542% (0.20 1.00 0.44 0.02) = 0.090% Distance limit 3.76 A violated in 0 structures by 0.08 A, kept. Peak 787 (1.84, 8.83, 118.01 ppm): 10 chemical-shift based assignments, quality = 0.954, support = 4.21, residual support = 17.3: O HB2 PRO 59 - HN LYS+ 60 2.18 +/- 0.95 66.187% * 46.6647% (0.94 10.0 4.10 17.47) = 76.164% kept * O HB3 PRO 59 - HN LYS+ 60 3.47 +/- 0.57 18.728% * 49.3306% (1.00 10.0 4.70 17.47) = 22.782% kept HB2 LYS+ 66 - HN LYS+ 60 8.16 +/- 2.81 11.209% * 3.8065% (0.96 1.0 1.60 3.25) = 1.052% kept HB3 LYS+ 72 - HN LYS+ 60 17.09 +/- 3.91 0.698% * 0.0319% (0.64 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN LYS+ 60 19.67 +/- 4.09 0.440% * 0.0319% (0.64 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 60 23.36 +/- 5.83 1.088% * 0.0123% (0.25 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 60 17.97 +/- 4.20 0.738% * 0.0168% (0.34 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 60 23.19 +/- 5.59 0.204% * 0.0493% (1.00 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 60 22.34 +/- 6.06 0.380% * 0.0260% (0.52 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 60 18.54 +/- 3.04 0.328% * 0.0299% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 4.07 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 = 22.6: * O HB3 LYS+ 60 - HN LYS+ 60 3.25 +/- 0.47 65.620% * 94.9005% (0.48 10.0 4.60 22.62) = 99.826% kept HG LEU 74 - HN LYS+ 60 14.88 +/- 3.94 1.684% * 3.7920% (0.38 1.0 1.01 0.02) = 0.102% kept HG3 LYS+ 55 - HN LYS+ 60 9.01 +/- 3.89 21.208% * 0.1416% (0.72 1.0 0.02 0.38) = 0.048% HD3 LYS+ 44 - HN LYS+ 60 11.32 +/- 3.16 3.173% * 0.1911% (0.98 1.0 0.02 0.02) = 0.010% HD3 LYS+ 20 - HN LYS+ 60 13.35 +/- 3.64 4.067% * 0.0602% (0.31 1.0 0.02 0.02) = 0.004% QB ALA 42 - HN LYS+ 60 12.68 +/- 1.74 1.462% * 0.1561% (0.80 1.0 0.02 0.02) = 0.004% QG2 THR 38 - HN LYS+ 60 13.96 +/- 2.48 1.104% * 0.1691% (0.86 1.0 0.02 0.02) = 0.003% QB ALA 37 - HN LYS+ 60 18.19 +/- 2.45 0.447% * 0.1691% (0.86 1.0 0.02 0.02) = 0.001% HG3 LYS+ 108 - HN LYS+ 60 24.05 +/- 4.87 0.294% * 0.1911% (0.98 1.0 0.02 0.02) = 0.001% HG LEU 90 - HN LYS+ 60 20.29 +/- 5.02 0.657% * 0.0802% (0.41 1.0 0.02 0.02) = 0.001% HD3 LYS+ 113 - HN LYS+ 60 23.35 +/- 5.84 0.285% * 0.1490% (0.76 1.0 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.37, 8.83, 118.01 ppm): 14 chemical-shift based assignments, quality = 0.995, support = 5.15, residual support = 22.6: * O HA LYS+ 60 - HN LYS+ 60 2.54 +/- 0.31 84.439% * 99.0525% (1.00 10.0 5.15 22.62) = 99.985% kept HA ASN 57 - HN LYS+ 60 7.95 +/- 1.24 4.470% * 0.0971% (0.98 1.0 0.02 0.02) = 0.005% HA TRP 51 - HN LYS+ 60 10.52 +/- 3.10 2.517% * 0.0827% (0.83 1.0 0.02 0.02) = 0.002% HB3 HIS+ 4 - HN LYS+ 60 18.40 +/- 8.08 2.255% * 0.0859% (0.86 1.0 0.02 0.02) = 0.002% HA2 GLY 26 - HN LYS+ 60 13.10 +/- 4.22 1.520% * 0.0757% (0.76 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN LYS+ 60 13.43 +/- 3.96 1.352% * 0.0407% (0.41 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 60 17.95 +/- 3.93 0.552% * 0.0988% (0.99 1.0 0.02 0.02) = 0.001% HA THR 38 - HN LYS+ 60 18.57 +/- 2.73 0.415% * 0.0971% (0.98 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 60 17.38 +/- 2.84 0.382% * 0.0763% (0.77 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 60 20.95 +/- 2.99 0.265% * 0.0982% (0.99 1.0 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 60 18.32 +/- 3.79 0.525% * 0.0482% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN LYS+ 60 21.74 +/- 5.45 0.338% * 0.0641% (0.64 1.0 0.02 0.02) = 0.000% HA HIS+ 3 - HN LYS+ 60 19.34 +/- 7.58 0.632% * 0.0306% (0.31 1.0 0.02 0.02) = 0.000% HA MET 1 - HN LYS+ 60 21.27 +/- 7.42 0.339% * 0.0521% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.57, 8.83, 118.01 ppm): 9 chemical-shift based assignments, quality = 0.974, support = 4.6, residual support = 22.6: HD3 LYS+ 60 - HN LYS+ 60 3.29 +/- 1.37 49.152% * 50.7797% (0.96 4.76 22.62) = 59.555% kept * HG3 LYS+ 60 - HN LYS+ 60 3.80 +/- 0.72 35.120% * 48.2056% (1.00 4.36 22.62) = 40.397% kept HB3 LEU 9 - HN LYS+ 60 19.40 +/- 5.16 4.486% * 0.1341% (0.60 0.02 0.02) = 0.014% HG13 ILE 29 - HN LYS+ 60 9.98 +/- 3.21 5.234% * 0.1076% (0.48 0.02 0.10) = 0.013% HB ILE 19 - HN LYS+ 60 15.41 +/- 2.96 1.077% * 0.2206% (0.99 0.02 0.02) = 0.006% HG LEU 17 - HN LYS+ 60 18.19 +/- 4.65 0.957% * 0.2191% (0.99 0.02 0.02) = 0.005% HB3 LYS+ 32 - HN LYS+ 60 14.72 +/- 3.41 1.604% * 0.1163% (0.52 0.02 0.02) = 0.004% QG2 THR 24 - HN LYS+ 60 13.29 +/- 3.24 1.831% * 0.0830% (0.37 0.02 0.02) = 0.004% HB3 LEU 90 - HN LYS+ 60 19.98 +/- 4.86 0.541% * 0.1341% (0.60 0.02 0.02) = 0.002% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.70, 8.83, 118.01 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.8, residual support = 16.4: * HG2 PRO 59 - HN LYS+ 60 3.94 +/- 0.54 41.216% * 83.8247% (1.00 4.01 17.47) = 94.055% kept QG2 ILE 48 - HN LYS+ 60 5.78 +/- 1.71 22.622% * 8.4801% (0.76 0.53 0.02) = 5.223% kept HG LEU 67 - HN LYS+ 60 10.07 +/- 2.03 3.500% * 4.8009% (0.99 0.23 0.02) = 0.457% kept QG1 VAL 62 - HN LYS+ 60 8.48 +/- 0.68 4.040% * 1.0774% (0.15 0.33 0.14) = 0.118% kept QG2 ILE 101 - HN LYS+ 60 13.20 +/- 4.24 5.184% * 0.3628% (0.86 0.02 0.02) = 0.051% HB2 LEU 9 - HN LYS+ 60 19.38 +/- 5.30 2.328% * 0.4182% (1.00 0.02 0.02) = 0.027% QD1 ILE 19 - HN LYS+ 60 12.72 +/- 2.39 2.641% * 0.2873% (0.68 0.02 0.02) = 0.021% QD2 LEU 9 - HN LYS+ 60 16.29 +/- 4.74 10.034% * 0.0645% (0.15 0.02 0.02) = 0.018% QG2 VAL 40 - HN LYS+ 60 13.22 +/- 3.03 3.798% * 0.1291% (0.31 0.02 0.02) = 0.013% HG12 ILE 19 - HN LYS+ 60 14.93 +/- 2.34 1.001% * 0.2368% (0.56 0.02 0.02) = 0.006% QG2 VAL 94 - HN LYS+ 60 14.62 +/- 2.15 0.895% * 0.2537% (0.60 0.02 0.02) = 0.006% QD1 ILE 68 - HN LYS+ 60 10.82 +/- 1.80 2.740% * 0.0645% (0.15 0.02 0.02) = 0.005% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 792 (0.94, 8.16, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 793 (2.09, 8.16, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB VAL 87 - HN SER 88 Peak unassigned. Peak 794 (7.60, 7.61, 117.98 ppm): 1 diagonal assignment: * HN ASP- 25 - HN ASP- 25 (0.96) kept Peak 795 (8.11, 7.61, 117.98 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 3.1, residual support = 8.75: * T HN GLY 26 - HN ASP- 25 2.34 +/- 0.49 93.661% * 99.6008% (0.86 10.00 3.10 8.75) = 99.993% kept HN HIS+ 3 - HN ASP- 25 18.48 +/- 8.54 4.030% * 0.1108% (0.96 1.00 0.02 0.02) = 0.005% HN GLY 2 - HN ASP- 25 19.51 +/- 8.46 1.524% * 0.1108% (0.96 1.00 0.02 0.02) = 0.002% HN SER 88 - HN ASP- 25 16.57 +/- 4.45 0.544% * 0.1125% (0.98 1.00 0.02 0.02) = 0.001% HN VAL 122 - HN ASP- 25 21.38 +/- 4.28 0.241% * 0.0650% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 3.39, residual support = 24.8: * O HB2 ASP- 25 - HN ASP- 25 2.77 +/- 0.41 88.066% * 99.6725% (1.00 10.0 3.39 24.79) = 99.988% kept HA1 GLY 58 - HN ASP- 25 10.79 +/- 3.72 7.612% * 0.0992% (0.99 1.0 0.02 0.02) = 0.009% HE2 LYS+ 20 - HN ASP- 25 12.41 +/- 2.18 1.619% * 0.0995% (0.99 1.0 0.02 0.02) = 0.002% HB3 ASP- 82 - HN ASP- 25 21.22 +/- 5.83 1.706% * 0.0340% (0.34 1.0 0.02 0.02) = 0.001% HB3 ASP- 36 - HN ASP- 25 24.51 +/- 4.88 0.507% * 0.0501% (0.50 1.0 0.02 0.02) = 0.000% HB2 PHE 34 - HN ASP- 25 19.54 +/- 3.11 0.490% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.32 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 = 4.54, residual support = 15.5: * T HN THR 24 - HN ASP- 25 2.65 +/- 0.23 100.000% *100.0000% (0.76 10.00 4.54 15.45) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.60, 7.61, 117.98 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 3.99, residual support = 24.8: * O HA ASP- 25 - HN ASP- 25 2.89 +/- 0.03 94.327% * 99.7406% (0.86 10.0 3.99 24.79) = 99.996% kept HA ASN 89 - HN ASP- 25 15.39 +/- 4.29 2.481% * 0.0543% (0.47 1.0 0.02 0.02) = 0.001% HA LEU 9 - HN ASP- 25 16.51 +/- 5.68 1.559% * 0.0835% (0.72 1.0 0.02 0.02) = 0.001% HA HIS+ 6 - HN ASP- 25 19.33 +/- 7.88 1.260% * 0.0960% (0.83 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HN ASP- 25 20.16 +/- 2.92 0.373% * 0.0256% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.40 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 = 3.39, residual support = 24.8: * O HB3 ASP- 25 - HN ASP- 25 2.96 +/- 0.52 84.504% * 99.8708% (1.00 10.0 3.39 24.79) = 99.993% kept HA1 GLY 58 - HN ASP- 25 10.79 +/- 3.72 13.599% * 0.0328% (0.33 1.0 0.02 0.02) = 0.005% HA VAL 47 - HN ASP- 25 12.55 +/- 2.60 1.897% * 0.0964% (0.96 1.0 0.02 0.02) = 0.002% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.40, 7.61, 117.98 ppm): 12 chemical-shift based assignments, quality = 0.76, support = 3.14, residual support = 15.4: * O HA THR 24 - HN ASP- 25 3.53 +/- 0.10 65.060% * 99.2824% (0.76 10.0 3.14 15.45) = 99.959% kept HA HIS+ 14 - HN ASP- 25 15.13 +/- 8.56 13.145% * 0.0943% (0.72 1.0 0.02 0.02) = 0.019% HA SER 88 - HN ASP- 25 16.37 +/- 4.78 3.414% * 0.1085% (0.83 1.0 0.02 0.02) = 0.006% HA TRP 51 - HN ASP- 25 9.66 +/- 2.45 5.648% * 0.0632% (0.48 1.0 0.02 0.02) = 0.006% HA ASN 89 - HN ASP- 25 15.39 +/- 4.29 3.233% * 0.0955% (0.73 1.0 0.02 0.02) = 0.005% HA ASN 57 - HN ASP- 25 13.16 +/- 3.91 4.459% * 0.0361% (0.28 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN ASP- 25 18.13 +/- 2.48 0.598% * 0.1227% (0.94 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN ASP- 25 17.10 +/- 2.67 1.084% * 0.0632% (0.48 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN ASP- 25 15.39 +/- 3.88 1.387% * 0.0257% (0.20 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN ASP- 25 20.73 +/- 4.38 0.579% * 0.0582% (0.45 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN ASP- 25 24.69 +/- 4.00 0.490% * 0.0324% (0.25 1.0 0.02 0.02) = 0.000% HA THR 38 - HN ASP- 25 22.14 +/- 3.73 0.903% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 801 (1.73, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.885, support = 0.02, residual support = 0.02: HB3 GLU- 50 - HN ASP- 25 8.96 +/- 3.45 48.653% * 32.5151% (0.86 0.02 0.02) = 47.602% kept HB ILE 48 - HN ASP- 25 12.74 +/- 2.60 27.471% * 36.1752% (0.96 0.02 0.02) = 29.903% kept HB2 GLN 16 - HN ASP- 25 14.75 +/- 4.72 23.876% * 31.3097% (0.83 0.02 0.02) = 22.494% kept Distance limit 4.48 A violated in 15 structures by 3.13 A, eliminated. Peak unassigned. Peak 802 (1.92, 7.61, 117.98 ppm): 15 chemical-shift based assignments, quality = 0.989, support = 2.01, residual support = 2.74: HB2 LEU 23 - HN ASP- 25 4.12 +/- 0.67 54.743% * 92.5494% (0.99 2.02 2.75) = 99.449% kept HB ILE 29 - HN ASP- 25 8.72 +/- 2.21 13.928% * 0.7980% (0.86 0.02 0.02) = 0.218% kept HB3 GLU- 56 - HN ASP- 25 12.95 +/- 3.81 4.382% * 0.9199% (1.00 0.02 0.02) = 0.079% HB3 GLU- 54 - HN ASP- 25 12.28 +/- 3.80 5.799% * 0.6680% (0.72 0.02 0.02) = 0.076% HB3 GLN 102 - HN ASP- 25 14.26 +/- 3.38 2.800% * 0.7030% (0.76 0.02 0.02) = 0.039% HG2 PRO 112 - HN ASP- 25 18.73 +/- 6.49 3.690% * 0.4840% (0.52 0.02 0.02) = 0.035% HB2 PRO 116 - HN ASP- 25 16.26 +/- 5.60 2.797% * 0.5580% (0.60 0.02 0.02) = 0.031% HB3 PRO 35 - HN ASP- 25 23.68 +/- 4.05 1.002% * 0.8878% (0.96 0.02 0.02) = 0.017% HB3 MET 118 - HN ASP- 25 18.24 +/- 5.23 1.245% * 0.5208% (0.56 0.02 0.02) = 0.013% HD3 LYS+ 63 - HN ASP- 25 20.48 +/- 3.52 0.601% * 0.8492% (0.92 0.02 0.02) = 0.010% HB2 GLU- 75 - HN ASP- 25 18.34 +/- 4.31 1.578% * 0.2839% (0.31 0.02 0.02) = 0.009% HB3 LYS+ 55 - HN ASP- 25 13.68 +/- 2.43 2.587% * 0.1611% (0.17 0.02 0.02) = 0.008% HG2 GLU- 18 - HN ASP- 25 16.32 +/- 2.75 2.451% * 0.1611% (0.17 0.02 0.02) = 0.008% HG3 PRO 31 - HN ASP- 25 14.27 +/- 2.03 1.746% * 0.1419% (0.15 0.02 0.02) = 0.005% HB3 CYS 123 - HN ASP- 25 23.81 +/- 4.93 0.650% * 0.3138% (0.34 0.02 0.02) = 0.004% Distance limit 4.69 A violated in 0 structures by 0.03 A, kept. Peak 803 (1.55, 7.61, 117.98 ppm): 12 chemical-shift based assignments, quality = 0.958, support = 4.22, residual support = 11.8: QG2 THR 24 - HN ASP- 25 3.05 +/- 0.92 49.493% * 60.7758% (0.98 4.68 15.45) = 71.221% kept HB3 LEU 23 - HN ASP- 25 3.93 +/- 0.92 31.988% * 37.8931% (0.92 3.10 2.75) = 28.700% kept HG13 ILE 29 - HN ASP- 25 8.53 +/- 2.42 8.758% * 0.2449% (0.92 0.02 0.02) = 0.051% HB3 LEU 90 - HN ASP- 25 17.71 +/- 5.57 1.212% * 0.2216% (0.83 0.02 0.02) = 0.006% HB3 LEU 9 - HN ASP- 25 16.60 +/- 5.06 1.198% * 0.2216% (0.83 0.02 0.02) = 0.006% HB ILE 19 - HN ASP- 25 15.03 +/- 2.36 1.694% * 0.0819% (0.31 0.02 0.02) = 0.003% HG LEU 17 - HN ASP- 25 15.53 +/- 3.97 1.510% * 0.0905% (0.34 0.02 0.02) = 0.003% HG LEU 9 - HN ASP- 25 17.06 +/- 5.54 1.369% * 0.0905% (0.34 0.02 0.02) = 0.003% QG2 VAL 80 - HN ASP- 25 18.25 +/- 4.31 0.552% * 0.1609% (0.60 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN ASP- 25 15.04 +/- 4.50 0.761% * 0.1090% (0.41 0.02 0.02) = 0.002% HG3 LYS+ 60 - HN ASP- 25 15.95 +/- 4.81 0.683% * 0.0738% (0.28 0.02 0.02) = 0.001% HG LEU 74 - HN ASP- 25 14.48 +/- 2.68 0.782% * 0.0366% (0.14 0.02 0.02) = 0.001% Distance limit 4.82 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): 8 chemical-shift based assignments, quality = 0.974, support = 2.29, residual support = 7.8: * O HB THR 39 - HN THR 39 3.06 +/- 0.50 63.816% * 94.7685% (0.99 10.0 2.28 7.67) = 97.736% kept HB THR 38 - HN THR 39 4.14 +/- 0.37 29.537% * 4.7225% (0.34 1.0 2.92 13.55) = 2.254% kept HA LYS+ 44 - HN THR 39 9.39 +/- 1.05 2.896% * 0.0943% (0.98 1.0 0.02 0.02) = 0.004% HA ASN 89 - HN THR 39 16.55 +/- 3.89 1.056% * 0.0939% (0.98 1.0 0.02 0.02) = 0.002% HA1 GLY 92 - HN THR 39 18.04 +/- 5.16 1.011% * 0.0688% (0.72 1.0 0.02 0.02) = 0.001% HB THR 95 - HN THR 39 15.78 +/- 4.43 0.850% * 0.0688% (0.72 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN THR 39 22.82 +/- 3.81 0.464% * 0.0887% (0.93 1.0 0.02 0.02) = 0.001% HB3 HIS+ 5 - HN THR 39 22.54 +/- 5.91 0.370% * 0.0946% (0.99 1.0 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 806 (1.38, 8.59, 117.77 ppm): 10 chemical-shift based assignments, quality = 0.959, support = 2.23, residual support = 7.56: * QG2 THR 39 - HN THR 39 2.74 +/- 0.58 59.813% * 90.0898% (0.99 2.28 7.67) = 96.391% kept QB ALA 42 - HN THR 39 4.07 +/- 1.17 33.754% * 5.8923% (0.15 0.97 4.67) = 3.558% kept QB ALA 91 - HN THR 39 14.82 +/- 4.67 2.293% * 0.4153% (0.52 0.02 0.02) = 0.017% HB3 LYS+ 20 - HN THR 39 13.91 +/- 2.37 0.624% * 0.7286% (0.91 0.02 0.02) = 0.008% HB2 LYS+ 20 - HN THR 39 13.86 +/- 2.14 0.574% * 0.7823% (0.98 0.02 0.02) = 0.008% HG13 ILE 19 - HN THR 39 10.40 +/- 1.51 1.301% * 0.2436% (0.31 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN THR 39 14.90 +/- 2.47 0.587% * 0.4469% (0.56 0.02 0.02) = 0.005% HG LEU 74 - HN THR 39 16.45 +/- 2.65 0.448% * 0.3855% (0.48 0.02 0.02) = 0.003% HG2 LYS+ 78 - HN THR 39 25.26 +/- 4.94 0.194% * 0.7466% (0.94 0.02 0.02) = 0.003% HG3 ARG+ 22 - HN THR 39 17.75 +/- 3.81 0.412% * 0.2692% (0.34 0.02 0.02) = 0.002% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 807 (1.54, 8.59, 117.77 ppm): 13 chemical-shift based assignments, quality = 0.254, support = 0.695, residual support = 0.7: HG LEU 43 - HN THR 39 5.08 +/- 1.27 43.006% * 56.8749% (0.22 0.75 0.76) = 92.415% kept QG2 THR 24 - HN THR 39 18.32 +/- 3.91 7.277% * 6.1095% (0.89 0.02 0.02) = 1.680% kept HB3 LEU 9 - HN THR 39 17.93 +/- 7.90 6.774% * 4.6794% (0.68 0.02 0.02) = 1.198% kept QG2 VAL 80 - HN THR 39 19.63 +/- 4.58 5.302% * 5.2062% (0.76 0.02 0.02) = 1.043% kept HG13 ILE 29 - HN THR 39 14.72 +/- 3.63 4.880% * 5.4549% (0.79 0.02 0.02) = 1.006% kept HG LEU 9 - HN THR 39 17.58 +/- 7.78 4.791% * 3.3159% (0.48 0.02 0.02) = 0.600% kept HB3 LEU 90 - HN THR 39 18.33 +/- 4.76 3.123% * 4.6794% (0.68 0.02 0.02) = 0.552% kept HB ILE 19 - HN THR 39 11.26 +/- 1.95 6.938% * 1.3482% (0.20 0.02 0.02) = 0.353% kept HG3 LYS+ 60 - HN THR 39 17.75 +/- 3.77 7.659% * 1.1931% (0.17 0.02 0.02) = 0.345% kept HD3 LYS+ 60 - HN THR 39 17.86 +/- 3.37 4.178% * 1.8941% (0.27 0.02 0.02) = 0.299% kept HB3 LEU 23 - HN THR 39 18.92 +/- 3.00 1.065% * 6.7521% (0.98 0.02 0.02) = 0.272% kept HG LEU 17 - HN THR 39 15.44 +/- 3.15 2.566% * 1.5167% (0.22 0.02 0.02) = 0.147% kept HG LEU 74 - HN THR 39 16.45 +/- 2.65 2.442% * 0.9756% (0.14 0.02 0.02) = 0.090% Distance limit 4.23 A violated in 3 structures by 0.81 A, kept. Peak 808 (4.74, 8.59, 117.77 ppm): 7 chemical-shift based assignments, quality = 0.717, support = 1.04, residual support = 2.04: HA VAL 40 - HN THR 39 5.03 +/- 0.40 54.402% * 91.4081% (0.72 1.05 2.07) = 98.663% kept HA MET 118 - HN THR 39 20.76 +/- 7.94 16.116% * 1.9165% (0.79 0.02 0.02) = 0.613% kept HA PRO 31 - HN THR 39 10.93 +/- 3.51 16.630% * 1.1650% (0.48 0.02 0.02) = 0.384% kept HA HIS+ 7 - HN THR 39 20.27 +/- 6.35 4.459% * 2.3461% (0.97 0.02 0.02) = 0.208% kept HA2 GLY 30 - HN THR 39 13.37 +/- 3.05 4.710% * 0.5329% (0.22 0.02 0.02) = 0.050% HA HIS+ 5 - HN THR 39 21.84 +/- 5.33 1.253% * 1.9165% (0.79 0.02 0.02) = 0.048% HA ASN 89 - HN THR 39 16.55 +/- 3.89 2.430% * 0.7149% (0.30 0.02 0.02) = 0.034% Distance limit 4.74 A violated in 0 structures by 0.22 A, kept. Peak 809 (8.74, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.664, support = 0.02, residual support = 0.02: HN PHE 34 - HN THR 39 8.84 +/- 1.73 57.597% * 17.8046% (0.52 0.02 0.02) = 47.286% kept HN VAL 62 - HN THR 39 13.83 +/- 2.28 19.435% * 24.5738% (0.72 0.02 0.02) = 22.022% kept HN ILE 101 - HN THR 39 16.97 +/- 3.58 15.098% * 29.3549% (0.86 0.02 0.02) = 20.437% kept HN GLU- 56 - HN THR 39 19.75 +/- 3.78 7.869% * 28.2666% (0.83 0.02 0.02) = 10.256% kept Distance limit 5.37 A violated in 16 structures by 3.15 A, eliminated. Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 2 chemical-shift based assignments, quality = 0.6, support = 2.22, residual support = 4.67: T HN ALA 42 - HN THR 39 4.44 +/- 1.08 96.807% * 99.8480% (0.60 10.00 2.22 4.67) = 99.995% kept HN VAL 13 - HN THR 39 19.23 +/- 5.23 3.193% * 0.1520% (0.91 1.00 0.02 0.02) = 0.005% Distance limit 5.37 A violated in 0 structures by 0.06 A, kept. Peak 811 (7.88, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 3.92, residual support = 13.4: * T HN THR 38 - HN THR 39 4.51 +/- 0.06 73.289% * 95.2586% (0.64 10.00 3.97 13.55) = 98.634% kept HN LYS+ 44 - HN THR 39 7.30 +/- 1.04 21.211% * 4.5294% (0.89 1.00 0.69 0.02) = 1.357% kept HN LEU 90 - HN THR 39 17.54 +/- 4.53 3.263% * 0.1459% (0.98 1.00 0.02 0.02) = 0.007% HD22 ASN 89 - HN THR 39 18.00 +/- 4.38 2.237% * 0.0660% (0.44 1.00 0.02 0.02) = 0.002% 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): 15 chemical-shift based assignments, quality = 0.92, support = 2.65, residual support = 7.5: * O HA1 GLY 26 - HN SER 27 2.79 +/- 0.50 47.184% * 51.3616% (0.96 10.0 2.22 7.51) = 56.147% kept O HA2 GLY 26 - HN SER 27 2.98 +/- 0.51 40.679% * 46.4739% (0.87 10.0 3.20 7.51) = 43.799% kept HA ASN 89 - HN SER 27 14.61 +/- 3.80 1.157% * 1.7584% (0.77 1.0 0.86 0.02) = 0.047% HB3 HIS+ 4 - HN SER 27 18.08 +/- 8.24 1.255% * 0.0415% (0.78 1.0 0.02 0.02) = 0.001% HA HIS+ 3 - HN SER 27 17.65 +/- 8.42 0.909% * 0.0490% (0.92 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN SER 27 9.41 +/- 3.48 3.932% * 0.0103% (0.19 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN SER 27 12.79 +/- 3.09 1.686% * 0.0194% (0.36 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN SER 27 17.69 +/- 5.83 0.633% * 0.0500% (0.94 1.0 0.02 0.02) = 0.001% HA MET 1 - HN SER 27 20.43 +/- 7.76 0.403% * 0.0517% (0.97 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 27 14.03 +/- 4.01 0.741% * 0.0252% (0.47 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN SER 27 16.79 +/- 3.07 0.316% * 0.0515% (0.96 1.0 0.02 0.02) = 0.000% HB THR 61 - HN SER 27 14.99 +/- 3.45 0.414% * 0.0293% (0.55 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN SER 27 18.20 +/- 3.46 0.448% * 0.0252% (0.47 1.0 0.02 0.02) = 0.000% HA THR 38 - HN SER 27 20.53 +/- 3.47 0.141% * 0.0314% (0.59 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 22.92 +/- 3.65 0.099% * 0.0213% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.59, support = 2.96, residual support = 4.96: * O HB3 SER 27 - HN SER 27 2.99 +/- 0.50 81.562% * 84.4792% (0.59 10.0 2.98 5.02) = 98.761% kept HA ILE 48 - HN SER 27 10.20 +/- 3.13 7.100% * 10.5782% (0.79 1.0 1.86 0.02) = 1.077% kept HA ASN 89 - HN SER 27 14.61 +/- 3.80 2.290% * 4.8630% (0.79 1.0 0.86 0.02) = 0.160% kept HD3 PRO 104 - HN SER 27 13.73 +/- 3.63 7.171% * 0.0215% (0.15 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN SER 27 14.77 +/- 2.61 0.929% * 0.0366% (0.25 1.0 0.02 0.02) = 0.000% HD3 PRO 112 - HN SER 27 19.30 +/- 5.23 0.948% * 0.0215% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 815 (3.69, 8.02, 117.84 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 2.09, residual support = 4.98: * O HA SER 27 - HN SER 27 2.54 +/- 0.26 82.086% * 84.5371% (0.67 10.0 2.09 5.02) = 99.236% kept HA ILE 48 - HN SER 27 10.20 +/- 3.13 4.100% * 11.4337% (0.97 1.0 1.86 0.02) = 0.670% kept HA ASN 89 - HN SER 27 14.61 +/- 3.80 1.395% * 3.7280% (0.69 1.0 0.86 0.02) = 0.074% HD2 PRO 52 - HN SER 27 10.36 +/- 3.87 6.518% * 0.1188% (0.94 1.0 0.02 0.02) = 0.011% HA LYS+ 81 - HN SER 27 21.81 +/- 5.93 4.045% * 0.1028% (0.81 1.0 0.02 0.02) = 0.006% HB2 HIS+ 4 - HN SER 27 17.72 +/- 8.63 1.856% * 0.0796% (0.63 1.0 0.02 0.02) = 0.002% Distance limit 4.32 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 = 0.417, support = 1.61, residual support = 0.02: HA ILE 48 - HN SER 27 10.20 +/- 3.13 38.467% * 64.7213% (0.40 1.86 0.02) = 76.719% kept HA ASN 89 - HN SER 27 14.61 +/- 3.80 21.700% * 32.7723% (0.45 0.86 0.02) = 21.915% kept HA1 GLY 30 - HN SER 27 10.52 +/- 1.03 31.453% * 1.0112% (0.59 0.02 0.02) = 0.980% kept HB3 SER 69 - HN SER 27 17.35 +/- 2.65 8.380% * 1.4952% (0.87 0.02 0.02) = 0.386% kept Distance limit 4.81 A violated in 17 structures by 3.27 A, eliminated. Peak unassigned. Peak 817 (3.86, 8.02, 117.84 ppm): 12 chemical-shift based assignments, quality = 0.573, support = 1.55, residual support = 0.02: HA ILE 48 - HN SER 27 10.20 +/- 3.13 20.112% * 50.4104% (0.46 1.86 0.02) = 71.084% kept HA ASN 89 - HN SER 27 14.61 +/- 3.80 8.565% * 43.9904% (0.87 0.86 0.02) = 26.416% kept HB3 SER 88 - HN SER 27 15.07 +/- 3.69 7.578% * 1.0528% (0.89 0.02 0.02) = 0.559% kept HD3 PRO 86 - HN SER 27 16.12 +/- 3.98 4.965% * 1.0789% (0.92 0.02 0.02) = 0.376% kept HA VAL 13 - HN SER 27 15.99 +/- 7.85 16.780% * 0.2844% (0.24 0.02 0.02) = 0.335% kept HB2 SER 85 - HN SER 27 16.83 +/- 4.63 6.826% * 0.6000% (0.51 0.02 0.02) = 0.287% kept HA VAL 87 - HN SER 27 17.49 +/- 3.62 3.608% * 0.9526% (0.81 0.02 0.02) = 0.241% kept HA LYS+ 44 - HN SER 27 14.77 +/- 2.61 4.942% * 0.6837% (0.58 0.02 0.02) = 0.237% kept HD2 PRO 116 - HN SER 27 16.74 +/- 5.59 11.145% * 0.2539% (0.22 0.02 0.02) = 0.198% kept HA VAL 125 - HN SER 27 24.62 +/- 6.66 6.676% * 0.3171% (0.27 0.02 0.02) = 0.148% kept HD2 PRO 86 - HN SER 27 16.62 +/- 4.42 6.005% * 0.1997% (0.17 0.02 0.02) = 0.084% HA2 GLY 92 - HN SER 27 19.98 +/- 3.93 2.799% * 0.1760% (0.15 0.02 0.02) = 0.035% Distance limit 4.34 A violated in 15 structures by 2.70 A, eliminated. Peak unassigned. Peak 818 (1.71, 8.02, 117.84 ppm): 5 chemical-shift based assignments, quality = 0.537, support = 0.02, residual support = 0.02: HB2 GLN 16 - HN SER 27 13.36 +/- 5.42 20.557% * 37.0499% (0.78 0.02 0.02) = 39.934% kept HB ILE 48 - HN SER 27 11.26 +/- 3.04 16.711% * 28.0640% (0.59 0.02 0.02) = 24.590% kept HB3 GLU- 50 - HN SER 27 8.11 +/- 3.21 35.177% * 9.1567% (0.19 0.02 0.02) = 16.889% kept HB VAL 99 - HN SER 27 12.64 +/- 3.70 14.214% * 12.8647% (0.27 0.02 0.02) = 9.588% kept HD3 LYS+ 55 - HN SER 27 14.03 +/- 3.95 13.341% * 12.8647% (0.27 0.02 0.02) = 8.999% kept Distance limit 5.08 A violated in 7 structures by 1.09 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 819 (8.18, 8.02, 117.84 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 0.02, residual support = 0.02: HN ALA 33 - HN SER 27 15.40 +/- 2.85 19.363% * 18.6804% (0.70 0.02 0.02) = 27.056% kept HN ASN 119 - HN SER 27 18.94 +/- 5.39 12.273% * 22.3148% (0.84 0.02 0.02) = 20.485% kept HN LYS+ 117 - HN SER 27 16.54 +/- 5.26 19.140% * 12.5218% (0.47 0.02 0.02) = 17.927% kept HN LYS+ 120 - HN SER 27 19.99 +/- 5.11 9.149% * 25.4976% (0.96 0.02 0.02) = 17.449% kept HN SER 41 - HN SER 27 19.14 +/- 2.38 7.868% * 13.5346% (0.51 0.02 0.02) = 7.965% kept HN GLU- 45 - HN SER 27 14.79 +/- 3.01 20.050% * 3.9693% (0.15 0.02 0.02) = 5.953% kept HN SER 77 - HN SER 27 19.20 +/- 4.59 12.156% * 3.4815% (0.13 0.02 0.02) = 3.166% kept Distance limit 4.35 A violated in 20 structures by 6.06 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): 15 chemical-shift based assignments, quality = 0.953, support = 1.95, residual support = 1.78: HA2 GLY 26 - HN ASP- 28 4.38 +/- 0.77 32.160% * 51.7866% (0.98 2.24 1.81) = 61.235% kept HA1 GLY 26 - HN ASP- 28 4.41 +/- 0.60 30.980% * 32.8873% (0.92 1.51 1.81) = 37.461% kept HA ASN 89 - HN ASP- 28 12.99 +/- 2.88 2.148% * 11.4151% (0.79 0.62 0.23) = 0.901% kept HA HIS+ 3 - HN ASP- 28 16.86 +/- 7.41 7.737% * 0.3936% (0.83 0.02 0.02) = 0.112% kept HB3 HIS+ 4 - HN ASP- 28 17.29 +/- 7.13 3.235% * 0.4350% (0.92 0.02 0.02) = 0.052% HA LYS+ 117 - HN ASP- 28 16.53 +/- 5.99 2.819% * 0.4712% (1.00 0.02 0.02) = 0.049% HA LYS+ 60 - HN ASP- 28 12.73 +/- 3.96 4.122% * 0.3048% (0.65 0.02 0.02) = 0.046% HA TRP 51 - HN ASP- 28 9.83 +/- 2.91 7.238% * 0.1454% (0.31 0.02 0.02) = 0.039% HA ASN 57 - HN ASP- 28 12.28 +/- 2.85 3.297% * 0.2479% (0.53 0.02 0.02) = 0.030% HA MET 1 - HN ASP- 28 19.70 +/- 6.75 1.557% * 0.4619% (0.98 0.02 0.02) = 0.026% HA VAL 73 - HN ASP- 28 14.81 +/- 2.60 1.194% * 0.4700% (1.00 0.02 0.02) = 0.021% HB THR 61 - HN ASP- 28 13.65 +/- 3.29 1.780% * 0.1937% (0.41 0.02 0.02) = 0.013% HA THR 38 - HN ASP- 28 18.47 +/- 3.07 0.525% * 0.3601% (0.76 0.02 0.02) = 0.007% HA VAL 94 - HN ASP- 28 16.19 +/- 2.70 0.813% * 0.1607% (0.34 0.02 0.02) = 0.005% HA ALA 37 - HN ASP- 28 20.91 +/- 3.30 0.395% * 0.2668% (0.57 0.02 0.02) = 0.004% Distance limit 3.58 A violated in 0 structures by 0.30 A, kept. Peak 825 (8.29, 8.29, 117.49 ppm): 1 diagonal assignment: * HN ASP- 28 - HN ASP- 28 (1.00) kept Peak 826 (3.85, 8.29, 117.49 ppm): 10 chemical-shift based assignments, quality = 0.761, support = 0.565, residual support = 0.214: HA ASN 89 - HN ASP- 28 12.99 +/- 2.88 9.910% * 49.9786% (0.89 0.62 0.23) = 51.115% kept HB3 SER 88 - HN ASP- 28 13.34 +/- 3.22 10.274% * 36.8354% (0.65 0.63 0.24) = 39.057% kept HA VAL 87 - HN ASP- 28 16.08 +/- 3.17 4.551% * 6.9552% (0.53 0.15 0.02) = 3.267% kept HA ILE 48 - HN ASP- 28 9.00 +/- 3.12 24.057% * 0.9276% (0.51 0.02 0.02) = 2.303% kept HA VAL 13 - HN ASP- 28 15.27 +/- 6.49 14.755% * 0.9570% (0.53 0.02 0.02) = 1.457% kept HD3 PRO 86 - HN ASP- 28 14.77 +/- 3.32 5.367% * 1.7830% (0.98 0.02 0.02) = 0.988% kept HA LYS+ 44 - HN ASP- 28 12.96 +/- 2.58 5.907% * 1.0219% (0.56 0.02 0.02) = 0.623% kept HD3 PRO 116 - HN ASP- 28 15.56 +/- 5.65 13.504% * 0.4050% (0.22 0.02 0.02) = 0.564% kept HB2 SER 85 - HN ASP- 28 15.41 +/- 3.94 8.319% * 0.4536% (0.25 0.02 0.02) = 0.389% kept HA2 GLY 92 - HN ASP- 28 18.30 +/- 2.87 3.357% * 0.6827% (0.37 0.02 0.02) = 0.237% kept Distance limit 3.98 A violated in 14 structures by 2.63 A, kept. Peak 827 (3.75, 8.29, 117.49 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 3.09, residual support = 5.72: * HB3 SER 27 - HN ASP- 28 3.15 +/- 0.72 70.857% * 77.8488% (0.61 3.12 5.78) = 98.895% kept HA ASN 89 - HN ASP- 28 12.99 +/- 2.88 2.154% * 19.6960% (0.78 0.62 0.23) = 0.761% kept HA ILE 48 - HN ASP- 28 9.00 +/- 3.12 17.773% * 0.7539% (0.92 0.02 0.02) = 0.240% kept HD3 PRO 104 - HN ASP- 28 12.06 +/- 2.93 3.444% * 0.8203% (1.00 0.02 0.02) = 0.051% HA LEU 43 - HN ASP- 28 12.04 +/- 2.80 3.627% * 0.7373% (0.90 0.02 0.02) = 0.048% HA LYS+ 44 - HN ASP- 28 12.96 +/- 2.58 2.145% * 0.1437% (0.17 0.02 0.02) = 0.006% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 828 (2.11, 8.29, 117.49 ppm): 13 chemical-shift based assignments, quality = 0.34, support = 3.04, residual support = 36.6: O HB2 ASP- 28 - HN ASP- 28 3.41 +/- 0.57 50.375% * 95.0561% (0.34 10.0 3.06 36.90) = 99.247% kept HA1 GLY 58 - HN ASP- 28 9.35 +/- 3.35 13.992% * 1.9693% (0.20 1.0 0.70 0.02) = 0.571% kept HG3 GLU- 56 - HN ASP- 28 12.09 +/- 3.18 3.231% * 1.6905% (0.98 1.0 0.12 0.02) = 0.113% kept HB VAL 47 - HN ASP- 28 10.34 +/- 4.46 17.720% * 0.0951% (0.34 1.0 0.02 0.02) = 0.035% HG3 GLN 102 - HN ASP- 28 11.71 +/- 3.77 5.930% * 0.0551% (0.20 1.0 0.02 0.02) = 0.007% HB3 GLU- 75 - HN ASP- 28 14.90 +/- 3.55 1.204% * 0.2639% (0.95 1.0 0.02 0.02) = 0.007% HB3 LEU 43 - HN ASP- 28 12.58 +/- 1.90 1.160% * 0.2689% (0.96 1.0 0.02 0.02) = 0.006% HB VAL 87 - HN ASP- 28 15.91 +/- 3.67 1.331% * 0.1578% (0.57 1.0 0.02 0.02) = 0.004% HB VAL 65 - HN ASP- 28 15.34 +/- 2.80 0.889% * 0.1690% (0.61 1.0 0.02 0.02) = 0.003% HB2 LEU 43 - HN ASP- 28 11.87 +/- 2.14 1.423% * 0.0775% (0.28 1.0 0.02 0.02) = 0.002% HB VAL 125 - HN ASP- 28 24.16 +/- 6.08 1.052% * 0.0860% (0.31 1.0 0.02 0.02) = 0.002% HB2 LYS+ 110 - HN ASP- 28 18.97 +/- 5.14 0.977% * 0.0620% (0.22 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN ASP- 28 19.85 +/- 5.35 0.716% * 0.0488% (0.17 1.0 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.37, 8.29, 117.49 ppm): 6 chemical-shift based assignments, quality = 0.414, support = 3.57, residual support = 36.4: O HB3 ASP- 28 - HN ASP- 28 3.56 +/- 0.15 69.789% * 94.4177% (0.41 10.0 3.61 36.90) = 98.524% kept HA1 GLY 58 - HN ASP- 28 9.35 +/- 3.35 18.801% * 5.2065% (0.65 1.0 0.70 0.02) = 1.464% kept HG3 GLU- 50 - HN ASP- 28 9.33 +/- 2.37 7.445% * 0.0709% (0.31 1.0 0.02 0.02) = 0.008% HB2 CYS 121 - HN ASP- 28 19.02 +/- 5.39 0.978% * 0.1208% (0.53 1.0 0.02 0.02) = 0.002% HB2 LYS+ 78 - HN ASP- 28 19.47 +/- 4.36 0.786% * 0.1486% (0.65 1.0 0.02 0.02) = 0.002% HB2 HIS+ 3 - HN ASP- 28 17.67 +/- 6.70 2.201% * 0.0354% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.97, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.08, residual support = 36.9: O HA ASP- 28 - HN ASP- 28 2.86 +/- 0.03 100.000% *100.0000% (0.49 10.0 3.08 36.90) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 831 (3.66, 8.29, 117.49 ppm): 5 chemical-shift based assignments, quality = 0.686, support = 2.68, residual support = 5.77: * O HA SER 27 - HN ASP- 28 3.43 +/- 0.44 68.975% * 96.8237% (0.69 10.0 2.68 5.78) = 99.823% kept HA ASN 89 - HN ASP- 28 12.99 +/- 2.88 3.036% * 2.9152% (0.67 1.0 0.62 0.23) = 0.132% kept HA ILE 48 - HN ASP- 28 9.00 +/- 3.12 16.926% * 0.1388% (0.98 1.0 0.02 0.02) = 0.035% HD2 PRO 52 - HN ASP- 28 10.89 +/- 3.34 6.926% * 0.0481% (0.34 1.0 0.02 0.02) = 0.005% HA LYS+ 81 - HN ASP- 28 20.69 +/- 5.37 4.136% * 0.0742% (0.53 1.0 0.02 0.02) = 0.005% Distance limit 4.53 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 = 3.58, residual support = 13.7: O QB ALA 37 - HN ALA 37 2.55 +/- 0.37 71.039% * 89.8376% (0.96 10.0 3.63 13.92) = 96.799% kept QG2 THR 38 - HN ALA 37 4.69 +/- 0.89 21.792% * 9.6642% (0.96 1.0 2.15 7.99) = 3.194% kept QB ALA 42 - HN ALA 37 8.82 +/- 1.35 2.713% * 0.0859% (0.92 1.0 0.02 0.02) = 0.004% HG3 LYS+ 108 - HN ALA 37 23.85 +/- 6.18 0.984% * 0.0835% (0.89 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - HN ALA 37 14.91 +/- 2.48 0.603% * 0.0835% (0.89 1.0 0.02 0.02) = 0.001% HG LEU 90 - HN ALA 37 19.14 +/- 5.11 1.696% * 0.0259% (0.28 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN ALA 37 17.11 +/- 2.56 0.365% * 0.0417% (0.45 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ALA 37 23.35 +/- 7.12 0.244% * 0.0565% (0.60 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ALA 37 22.84 +/- 3.54 0.158% * 0.0527% (0.56 1.0 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 37 18.99 +/- 1.79 0.202% * 0.0367% (0.39 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ALA 37 20.27 +/- 3.28 0.204% * 0.0318% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.45 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): 15 chemical-shift based assignments, quality = 0.894, support = 3.0, residual support = 13.8: O HA ALA 37 - HN ALA 37 2.63 +/- 0.30 74.851% * 87.8654% (0.89 10.0 3.02 13.92) = 97.681% kept HA THR 38 - HN ALA 37 4.91 +/- 0.35 13.830% * 11.2276% (0.99 1.0 2.31 7.99) = 2.306% kept HA LYS+ 117 - HN ALA 37 22.18 +/- 8.32 7.540% * 0.0818% (0.83 1.0 0.02 0.02) = 0.009% HB3 HIS+ 4 - HN ALA 37 21.52 +/- 6.74 0.382% * 0.0960% (0.98 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ALA 37 17.97 +/- 3.52 0.428% * 0.0761% (0.77 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 37 17.51 +/- 2.34 0.312% * 0.0980% (0.99 1.0 0.02 0.02) = 0.000% HA MET 1 - HN ALA 37 24.31 +/- 7.99 0.369% * 0.0711% (0.72 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN ALA 37 20.26 +/- 3.39 0.257% * 0.0927% (0.94 1.0 0.02 0.02) = 0.000% HA SER 88 - HN ALA 37 18.92 +/- 5.22 0.684% * 0.0302% (0.31 1.0 0.02 0.02) = 0.000% HA HIS+ 3 - HN ALA 37 22.12 +/- 7.13 0.403% * 0.0477% (0.48 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN ALA 37 22.37 +/- 3.43 0.182% * 0.0904% (0.92 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN ALA 37 22.06 +/- 3.53 0.201% * 0.0634% (0.64 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ALA 37 22.99 +/- 3.07 0.135% * 0.0850% (0.86 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN ALA 37 22.56 +/- 3.71 0.178% * 0.0594% (0.60 1.0 0.02 0.02) = 0.000% HB THR 61 - HN ALA 37 19.11 +/- 2.99 0.248% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.04 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 = 2.85, residual support = 20.7: HB2 ASP- 36 - HN ALA 37 3.54 +/- 0.70 95.366% * 97.6610% (0.99 2.85 20.67) = 99.934% kept HB2 ASP- 115 - HN ALA 37 21.22 +/- 7.01 3.603% * 1.5814% (0.60 0.08 0.02) = 0.061% HA1 GLY 58 - HN ALA 37 20.87 +/- 2.36 0.698% * 0.6364% (0.91 0.02 0.02) = 0.005% HB3 LYS+ 81 - HN ALA 37 27.48 +/- 4.71 0.333% * 0.1212% (0.17 0.02 0.02) = 0.000% Reference assignment not found: HB3 ASP- 36 - HN ALA 37 Distance limit 4.41 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 = 4.65, residual support = 20.7: * T HN ASP- 36 - HN ALA 37 2.81 +/- 0.85 96.948% * 99.9225% (1.00 10.00 4.65 20.67) = 99.998% kept HN ILE 68 - HN ALA 37 12.61 +/- 2.52 2.550% * 0.0526% (0.52 1.00 0.02 0.02) = 0.001% HN GLN 102 - HN ALA 37 19.47 +/- 2.24 0.501% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.60 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 = 2.85, residual support = 20.7: HB3 ASP- 36 - HN ALA 37 3.57 +/- 0.43 96.915% * 91.5575% (0.24 2.85 20.67) = 99.931% kept HE2 LYS+ 20 - HN ALA 37 16.92 +/- 2.64 1.644% * 1.7343% (0.64 0.02 0.02) = 0.032% HA1 GLY 58 - HN ALA 37 20.87 +/- 2.36 0.623% * 2.6779% (0.99 0.02 0.02) = 0.019% HB3 ASP- 82 - HN ALA 37 26.11 +/- 3.79 0.363% * 2.4043% (0.89 0.02 0.02) = 0.010% HB2 ASP- 25 - HN ALA 37 24.99 +/- 4.18 0.456% * 1.6260% (0.60 0.02 0.02) = 0.008% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 840 (1.95, 7.75, 117.09 ppm): 12 chemical-shift based assignments, quality = 0.318, support = 2.14, residual support = 1.69: HB3 PRO 35 - HN ALA 37 4.96 +/- 1.49 51.800% * 43.1328% (0.20 2.54 2.05) = 82.134% kept HB VAL 13 - HN ALA 37 18.08 +/- 5.76 13.103% * 27.1415% (0.89 0.35 0.02) = 13.074% kept HG3 PRO 116 - HN ALA 37 20.72 +/- 6.42 5.180% * 18.8926% (0.92 0.24 0.02) = 3.597% kept HB2 PRO 116 - HN ALA 37 20.42 +/- 7.06 16.829% * 0.9727% (0.56 0.02 0.02) = 0.602% kept HG3 PRO 31 - HN ALA 37 13.74 +/- 1.77 2.821% * 1.7029% (0.99 0.02 0.02) = 0.177% kept HB VAL 122 - HN ALA 37 24.45 +/- 9.19 2.396% * 1.4351% (0.83 0.02 0.02) = 0.126% kept HB3 GLU- 109 - HN ALA 37 22.96 +/- 7.11 1.877% * 1.3758% (0.80 0.02 0.02) = 0.095% HG2 PRO 112 - HN ALA 37 23.42 +/- 6.76 1.283% * 1.1115% (0.64 0.02 0.02) = 0.052% HB3 LYS+ 55 - HN ALA 37 22.58 +/- 3.41 0.666% * 1.6841% (0.98 0.02 0.02) = 0.041% HB ILE 29 - HN ALA 37 17.20 +/- 3.13 2.108% * 0.5303% (0.31 0.02 0.02) = 0.041% HB2 GLU- 75 - HN ALA 37 21.42 +/- 2.36 0.656% * 1.4904% (0.86 0.02 0.02) = 0.036% HG3 PRO 104 - HN ALA 37 18.07 +/- 3.20 1.282% * 0.5303% (0.31 0.02 0.02) = 0.025% Distance limit 4.55 A violated in 0 structures by 0.24 A, kept. Peak 841 (4.01, 7.75, 117.09 ppm): 8 chemical-shift based assignments, quality = 0.759, support = 2.36, residual support = 7.71: HB THR 38 - HN ALA 37 4.54 +/- 0.52 68.703% * 84.3114% (0.76 2.44 7.99) = 96.464% kept HB THR 39 - HN ALA 37 8.46 +/- 1.50 17.152% * 11.9047% (0.76 0.34 0.02) = 3.400% kept HA LYS+ 44 - HN ALA 37 13.52 +/- 1.90 3.714% * 0.8902% (0.98 0.02 0.02) = 0.055% HA ASN 89 - HN ALA 37 17.97 +/- 3.52 1.943% * 0.9007% (0.99 0.02 0.02) = 0.029% HB THR 95 - HN ALA 37 16.66 +/- 4.92 4.186% * 0.2796% (0.31 0.02 0.02) = 0.019% HB3 HIS+ 5 - HN ALA 37 23.51 +/- 6.97 1.163% * 0.6578% (0.72 0.02 0.02) = 0.013% HA1 GLY 92 - HN ALA 37 18.44 +/- 4.61 2.539% * 0.2796% (0.31 0.02 0.02) = 0.012% HB3 SER 77 - HN ALA 37 24.70 +/- 3.73 0.602% * 0.7759% (0.85 0.02 0.02) = 0.008% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 842 (8.25, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 843 (4.30, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 844 (8.05, 8.04, 116.98 ppm): 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): 20 chemical-shift based assignments, quality = 0.992, support = 3.97, residual support = 14.8: * O HA GLU- 54 - HN GLU- 54 2.88 +/- 0.06 71.039% * 97.1755% (0.99 10.0 3.97 14.83) = 99.813% kept HA GLU- 56 - HN GLU- 54 6.80 +/- 0.86 6.345% * 1.8029% (0.34 1.0 1.09 0.33) = 0.165% kept HA SER 49 - HN GLU- 54 9.80 +/- 2.11 3.432% * 0.0955% (0.98 1.0 0.02 0.02) = 0.005% HA PRO 59 - HN GLU- 54 10.32 +/- 2.87 3.658% * 0.0744% (0.76 1.0 0.02 0.02) = 0.004% HB3 SER 49 - HN GLU- 54 10.83 +/- 2.31 3.059% * 0.0591% (0.60 1.0 0.02 0.02) = 0.003% HA HIS+ 8 - HN GLU- 54 19.72 +/- 6.85 1.605% * 0.0965% (0.99 1.0 0.02 0.02) = 0.002% HA HIS+ 4 - HN GLU- 54 18.34 +/- 9.78 2.554% * 0.0551% (0.56 1.0 0.02 0.02) = 0.002% HA LYS+ 110 - HN GLU- 54 24.11 +/- 8.36 1.678% * 0.0630% (0.64 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN GLU- 54 17.82 +/- 4.54 0.769% * 0.0940% (0.96 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLU- 54 17.90 +/- 4.89 0.765% * 0.0897% (0.92 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN GLU- 54 17.73 +/- 3.56 0.473% * 0.0669% (0.68 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 54 25.12 +/- 6.95 0.388% * 0.0707% (0.72 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 54 20.60 +/- 5.35 0.471% * 0.0551% (0.56 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 54 22.84 +/- 7.24 0.419% * 0.0437% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 54 23.84 +/- 7.55 0.835% * 0.0217% (0.22 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN GLU- 54 20.26 +/- 6.63 0.605% * 0.0271% (0.28 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 54 20.82 +/- 5.47 0.366% * 0.0366% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 54 15.44 +/- 3.20 0.889% * 0.0149% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 54 20.09 +/- 3.89 0.316% * 0.0406% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 54 19.80 +/- 3.74 0.333% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.80 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 = 4.46, residual support = 18.3: * T HN LYS+ 55 - HN GLU- 54 2.11 +/- 0.50 95.917% * 99.7406% (0.89 10.00 4.46 18.28) = 99.998% kept HN VAL 87 - HN GLU- 54 19.70 +/- 6.51 1.457% * 0.0630% (0.56 1.00 0.02 0.02) = 0.001% HN LYS+ 63 - HN GLU- 54 13.99 +/- 3.76 1.796% * 0.0277% (0.25 1.00 0.02 0.02) = 0.001% HN ALA 93 - HN GLU- 54 21.47 +/- 4.79 0.293% * 0.1102% (0.99 1.00 0.02 0.02) = 0.000% HN THR 46 - HN GLU- 54 14.55 +/- 2.41 0.537% * 0.0585% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 854 (2.22, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.66, support = 3.6, residual support = 11.1: * HG3 GLU- 54 - HN GLU- 54 3.53 +/- 0.78 43.826% * 51.4682% (0.60 4.10 14.83) = 74.082% kept HB3 PRO 52 - HN GLU- 54 5.80 +/- 0.99 17.718% * 41.2546% (0.86 2.30 0.51) = 24.006% kept HG2 GLU- 56 - HN GLU- 54 7.15 +/- 1.60 13.091% * 2.3664% (0.34 0.34 0.33) = 1.017% kept HA1 GLY 58 - HN GLU- 54 8.24 +/- 2.12 12.729% * 1.7757% (0.36 0.24 0.02) = 0.742% kept HB2 GLU- 50 - HN GLU- 54 9.27 +/- 1.73 4.872% * 0.4128% (0.99 0.02 0.02) = 0.066% HG3 MET 118 - HN GLU- 54 23.62 +/- 6.91 2.338% * 0.3913% (0.94 0.02 0.02) = 0.030% HG3 GLU- 109 - HN GLU- 54 24.08 +/- 7.39 1.382% * 0.3992% (0.96 0.02 0.02) = 0.018% HG3 GLU- 18 - HN GLU- 54 18.23 +/- 4.65 0.994% * 0.4128% (0.99 0.02 0.02) = 0.013% HG3 MET 126 - HN GLU- 54 27.35 +/-10.76 0.837% * 0.3819% (0.92 0.02 0.02) = 0.011% HG3 GLU- 75 - HN GLU- 54 20.90 +/- 4.16 0.334% * 0.2676% (0.64 0.02 0.02) = 0.003% HG3 GLU- 10 - HN GLU- 54 20.58 +/- 6.18 0.575% * 0.1553% (0.37 0.02 0.02) = 0.003% HG3 GLU- 107 - HN GLU- 54 25.72 +/- 5.90 0.211% * 0.4137% (1.00 0.02 0.02) = 0.003% HB2 LYS+ 113 - HN GLU- 54 24.02 +/- 7.96 0.468% * 0.1855% (0.45 0.02 0.02) = 0.003% HG2 MET 126 - HN GLU- 54 27.90 +/-10.63 0.625% * 0.1150% (0.28 0.02 0.02) = 0.002% Distance limit 4.14 A violated in 0 structures by 0.01 A, kept. Peak 855 (2.05, 9.07, 116.60 ppm): 13 chemical-shift based assignments, quality = 0.562, support = 3.46, residual support = 27.4: * HG3 ARG+ 53 - HN GLU- 54 3.82 +/- 0.56 61.355% * 83.8340% (0.56 3.49 27.73) = 98.898% kept HB VAL 62 - HN GLU- 54 14.52 +/- 4.04 2.522% * 10.1608% (0.83 0.29 0.02) = 0.493% kept HA1 GLY 58 - HN GLU- 54 8.24 +/- 2.12 15.364% * 1.3758% (0.14 0.24 0.02) = 0.406% kept HG3 PRO 86 - HN GLU- 54 18.90 +/- 6.78 4.888% * 0.7083% (0.83 0.02 0.02) = 0.067% HB3 LYS+ 110 - HN GLU- 54 23.16 +/- 8.25 4.355% * 0.5143% (0.60 0.02 0.02) = 0.043% HB2 GLU- 45 - HN GLU- 54 14.56 +/- 2.93 2.255% * 0.8405% (0.99 0.02 0.02) = 0.036% HB3 GLU- 10 - HN GLU- 54 20.43 +/- 6.37 1.160% * 0.8184% (0.96 0.02 0.02) = 0.018% HB3 GLU- 45 - HN GLU- 54 14.56 +/- 3.20 2.638% * 0.2617% (0.31 0.02 0.02) = 0.013% HB3 GLU- 75 - HN GLU- 54 19.85 +/- 3.81 0.755% * 0.6328% (0.74 0.02 0.02) = 0.009% HB2 LYS+ 44 - HN GLU- 54 16.43 +/- 3.49 2.022% * 0.1308% (0.15 0.02 0.02) = 0.005% HB3 GLU- 107 - HN GLU- 54 25.13 +/- 6.41 0.521% * 0.3802% (0.45 0.02 0.02) = 0.004% HB3 LYS+ 120 - HN GLU- 54 25.04 +/- 6.48 0.841% * 0.2115% (0.25 0.02 0.02) = 0.003% HB3 PRO 31 - HN GLU- 54 16.55 +/- 3.02 1.324% * 0.1308% (0.15 0.02 0.02) = 0.003% Distance limit 4.14 A violated in 0 structures by 0.03 A, kept. Peak 856 (1.91, 9.07, 116.60 ppm): 16 chemical-shift based assignments, quality = 0.993, support = 3.96, residual support = 14.8: * O HB3 GLU- 54 - HN GLU- 54 2.84 +/- 0.34 69.389% * 95.5326% (1.00 10.0 3.97 14.83) = 99.494% kept HB3 GLU- 56 - HN GLU- 54 6.78 +/- 1.20 8.622% * 3.7647% (0.72 1.0 1.09 0.33) = 0.487% kept HD3 LYS+ 63 - HN GLU- 54 15.79 +/- 5.23 5.514% * 0.0882% (0.92 1.0 0.02 0.02) = 0.007% HB2 LEU 23 - HN GLU- 54 10.88 +/- 2.75 3.148% * 0.0656% (0.68 1.0 0.02 0.02) = 0.003% HB3 MET 118 - HN GLU- 54 22.67 +/- 6.95 1.724% * 0.0922% (0.96 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HN GLU- 54 16.49 +/- 5.28 1.356% * 0.0953% (0.99 1.0 0.02 0.02) = 0.002% HB ILE 29 - HN GLU- 54 11.06 +/- 2.24 1.954% * 0.0393% (0.41 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 54 22.86 +/- 8.42 4.178% * 0.0147% (0.15 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN GLU- 54 18.49 +/- 4.61 1.102% * 0.0541% (0.56 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HN GLU- 54 20.26 +/- 6.53 1.413% * 0.0295% (0.31 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HN GLU- 54 18.20 +/- 4.03 0.393% * 0.0428% (0.45 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 54 23.91 +/- 3.53 0.191% * 0.0541% (0.56 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 54 27.10 +/- 5.97 0.123% * 0.0765% (0.80 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 54 21.14 +/- 5.38 0.348% * 0.0189% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 54 25.89 +/- 6.66 0.308% * 0.0167% (0.17 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 54 22.86 +/- 5.48 0.237% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.17 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 = 4.74, residual support = 27.7: * O HA ARG+ 53 - HN GLU- 54 3.53 +/- 0.17 73.014% * 99.4057% (0.96 10.0 4.74 27.73) = 99.978% kept HD2 PRO 59 - HN GLU- 54 9.20 +/- 2.99 13.399% * 0.0583% (0.56 1.0 0.02 0.02) = 0.011% HA THR 46 - HN GLU- 54 13.73 +/- 2.67 3.255% * 0.0974% (0.94 1.0 0.02 0.02) = 0.004% HA ASN 89 - HN GLU- 54 17.90 +/- 4.89 1.374% * 0.1021% (0.99 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN GLU- 54 15.44 +/- 3.20 1.643% * 0.0613% (0.59 1.0 0.02 0.02) = 0.001% HB2 SER 88 - HN GLU- 54 18.74 +/- 6.66 4.779% * 0.0204% (0.20 1.0 0.02 0.02) = 0.001% HB THR 106 - HN GLU- 54 22.51 +/- 5.77 0.678% * 0.1028% (0.99 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN GLU- 54 20.07 +/- 5.64 0.848% * 0.0748% (0.72 1.0 0.02 0.02) = 0.001% HA ALA 70 - HN GLU- 54 21.41 +/- 4.52 0.564% * 0.0387% (0.37 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN GLU- 54 22.22 +/- 4.65 0.446% * 0.0387% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 858 (8.43, 9.07, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.993, support = 3.7, residual support = 27.7: * T HN ARG+ 53 - HN GLU- 54 3.08 +/- 0.46 91.859% * 98.6817% (0.99 10.00 3.70 27.73) = 99.991% kept T HN CYS 123 - HN GLU- 54 26.34 +/- 5.99 0.352% * 0.9803% (0.99 10.00 0.02 0.02) = 0.004% HN HIS+ 6 - HN GLU- 54 19.79 +/- 9.36 2.351% * 0.0826% (0.83 1.00 0.02 0.02) = 0.002% HN GLU- 75 - HN GLU- 54 19.25 +/- 3.62 0.734% * 0.0980% (0.99 1.00 0.02 0.02) = 0.001% HN HIS+ 14 - HN GLU- 54 19.08 +/- 5.36 0.802% * 0.0858% (0.86 1.00 0.02 0.02) = 0.001% HN LYS+ 113 - HN GLU- 54 22.95 +/- 7.80 2.939% * 0.0196% (0.20 1.00 0.02 0.02) = 0.001% HN LEU 74 - HN GLU- 54 18.90 +/- 3.87 0.962% * 0.0520% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.78, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.975, support = 5.79, residual support = 27.7: * HB3 ARG+ 53 - HN GLU- 54 2.50 +/- 0.75 76.827% * 97.4543% (0.98 5.80 27.73) = 99.943% kept HB3 LYS+ 63 - HN GLU- 54 15.03 +/- 3.89 4.241% * 0.2356% (0.68 0.02 0.02) = 0.013% HB3 LYS+ 117 - HN GLU- 54 22.92 +/- 6.66 6.559% * 0.1410% (0.41 0.02 0.02) = 0.012% HB2 LYS+ 117 - HN GLU- 54 22.77 +/- 6.71 3.517% * 0.1669% (0.48 0.02 0.02) = 0.008% HB3 PRO 116 - HN GLU- 54 21.67 +/- 5.46 1.387% * 0.2975% (0.86 0.02 0.02) = 0.006% HB3 GLU- 18 - HN GLU- 54 18.55 +/- 4.32 0.841% * 0.3362% (0.98 0.02 0.02) = 0.004% HG2 PRO 31 - HN GLU- 54 15.74 +/- 2.78 0.968% * 0.2865% (0.83 0.02 0.02) = 0.004% HB3 LYS+ 44 - HN GLU- 54 16.24 +/- 3.29 2.099% * 0.1058% (0.31 0.02 0.02) = 0.003% HB3 HIS+ 7 - HN GLU- 54 20.27 +/- 7.58 0.737% * 0.1804% (0.52 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN GLU- 54 23.38 +/- 8.20 0.692% * 0.1669% (0.48 0.02 0.02) = 0.002% HB VAL 94 - HN GLU- 54 20.12 +/- 4.26 0.733% * 0.1410% (0.41 0.02 0.02) = 0.001% HB2 HIS+ 7 - HN GLU- 54 19.75 +/- 7.12 0.591% * 0.1538% (0.45 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN GLU- 54 22.48 +/- 5.73 0.439% * 0.1804% (0.52 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN GLU- 54 25.34 +/- 7.53 0.369% * 0.1538% (0.45 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 860 (4.02, 7.87, 116.41 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 4.23, residual support = 20.7: * O HB THR 38 - HN THR 38 2.56 +/- 0.43 89.154% * 95.3948% (1.00 10.0 4.24 20.69) = 99.629% kept HB THR 39 - HN THR 38 6.40 +/- 0.90 7.329% * 4.2901% (0.34 1.0 2.64 13.55) = 0.368% kept HA LYS+ 44 - HN THR 38 11.42 +/- 1.47 1.573% * 0.0919% (0.96 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN THR 38 16.97 +/- 3.47 0.772% * 0.0951% (1.00 1.0 0.02 0.02) = 0.001% HB3 SER 85 - HN THR 38 20.52 +/- 4.95 0.677% * 0.0265% (0.28 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 38 23.65 +/- 3.63 0.183% * 0.0721% (0.76 1.0 0.02 0.02) = 0.000% HB3 HIS+ 5 - HN THR 38 22.50 +/- 6.69 0.312% * 0.0294% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.68 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 = 3.43, residual support = 15.8: * QG2 THR 38 - HN THR 38 2.66 +/- 0.69 52.691% * 52.5523% (1.00 3.61 20.69) = 61.189% kept QB ALA 37 - HN THR 38 3.18 +/- 0.53 38.129% * 46.0067% (1.00 3.16 7.99) = 38.762% kept QB ALA 42 - HN THR 38 6.94 +/- 1.25 6.428% * 0.2890% (0.99 0.02 1.99) = 0.041% HD3 LYS+ 44 - HN THR 38 12.80 +/- 1.91 0.594% * 0.2228% (0.76 0.02 0.02) = 0.003% HD3 LYS+ 20 - HN THR 38 15.89 +/- 2.51 0.289% * 0.1768% (0.61 0.02 0.02) = 0.001% HG3 LYS+ 108 - HN THR 38 23.29 +/- 5.24 0.204% * 0.2228% (0.76 0.02 0.02) = 0.001% HG LEU 90 - HN THR 38 18.69 +/- 4.90 0.531% * 0.0511% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 113 - HN THR 38 22.31 +/- 6.46 0.184% * 0.1307% (0.45 0.02 0.02) = 0.001% HG LEU 74 - HN THR 38 17.62 +/- 1.94 0.190% * 0.1181% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN THR 38 21.43 +/- 3.73 0.183% * 0.1199% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN THR 38 14.90 +/- 2.03 0.341% * 0.0450% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN THR 38 18.55 +/- 2.93 0.236% * 0.0649% (0.22 0.02 0.02) = 0.000% Distance limit 4.15 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 18.82 +/- 3.80 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.48 A violated in 20 structures by 14.34 A, eliminated. Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 14 chemical-shift based assignments, quality = 0.624, support = 0.879, residual support = 0.562: QG1 VAL 40 - HN THR 38 4.74 +/- 1.60 41.227% * 20.1955% (0.34 1.22 0.94) = 54.011% kept QG2 VAL 87 - HN THR 38 16.52 +/- 6.29 13.211% * 25.4204% (0.99 0.53 0.24) = 21.786% kept QG1 VAL 47 - HN THR 38 11.56 +/- 2.76 9.094% * 20.1335% (1.00 0.42 0.02) = 11.877% kept QD1 LEU 67 - HN THR 38 9.94 +/- 2.73 6.153% * 23.7841% (1.00 0.49 0.02) = 9.493% kept QG2 VAL 47 - HN THR 38 11.86 +/- 2.95 5.812% * 5.3462% (0.41 0.27 0.02) = 2.016% kept HG13 ILE 68 - HN THR 38 10.47 +/- 1.87 4.615% * 0.9482% (0.98 0.02 0.02) = 0.284% kept QG1 VAL 122 - HN THR 38 19.53 +/- 7.89 4.022% * 0.5477% (0.57 0.02 0.02) = 0.143% kept QG2 VAL 105 - HN THR 38 15.44 +/- 2.35 1.409% * 0.9588% (0.99 0.02 0.02) = 0.088% QG2 VAL 99 - HN THR 38 15.92 +/- 3.84 3.037% * 0.4337% (0.45 0.02 0.02) = 0.085% QG2 VAL 122 - HN THR 38 19.73 +/- 7.81 6.915% * 0.1493% (0.15 0.02 0.02) = 0.067% QG1 VAL 80 - HN THR 38 19.78 +/- 3.99 1.074% * 0.7024% (0.73 0.02 0.02) = 0.049% QG2 VAL 73 - HN THR 38 15.14 +/- 2.52 1.589% * 0.4709% (0.49 0.02 0.02) = 0.049% HG LEU 74 - HN THR 38 17.62 +/- 1.94 0.769% * 0.5464% (0.56 0.02 0.02) = 0.027% QG2 VAL 125 - HN THR 38 21.32 +/- 7.63 1.075% * 0.3631% (0.37 0.02 0.02) = 0.025% Distance limit 4.65 A violated in 0 structures by 0.11 A, kept. Peak 865 (4.37, 7.87, 116.41 ppm): 14 chemical-shift based assignments, quality = 0.973, support = 2.36, residual support = 14.6: * O HA THR 38 - HN THR 38 2.93 +/- 0.03 47.856% * 51.1535% (1.00 10.0 2.40 20.69) = 52.141% kept O HA ALA 37 - HN THR 38 3.00 +/- 0.53 46.432% * 48.3892% (0.94 10.0 2.32 7.99) = 47.855% kept HA LYS+ 117 - HN THR 38 20.94 +/- 7.99 1.745% * 0.0391% (0.76 1.0 0.02 0.02) = 0.001% HB3 HIS+ 4 - HN THR 38 20.40 +/- 6.49 0.408% * 0.0484% (0.94 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 38 16.97 +/- 3.47 0.421% * 0.0396% (0.77 1.0 0.02 0.02) = 0.000% HA MET 1 - HN THR 38 23.16 +/- 7.86 0.485% * 0.0331% (0.65 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN THR 38 16.39 +/- 2.29 0.310% * 0.0511% (1.00 1.0 0.02 0.02) = 0.000% HA SER 88 - HN THR 38 17.89 +/- 5.11 0.809% * 0.0192% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 38 18.43 +/- 3.11 0.300% * 0.0501% (0.98 1.0 0.02 0.02) = 0.000% HA HIS+ 3 - HN THR 38 21.03 +/- 6.95 0.481% * 0.0210% (0.41 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN THR 38 21.46 +/- 3.08 0.197% * 0.0472% (0.92 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN THR 38 20.42 +/- 3.52 0.236% * 0.0371% (0.73 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 38 21.11 +/- 3.06 0.159% * 0.0444% (0.87 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN THR 38 21.31 +/- 3.35 0.160% * 0.0269% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.78 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 = 3.97, residual support = 13.6: * T HN THR 39 - HN THR 38 4.51 +/- 0.06 91.921% * 99.7514% (0.83 10.00 3.97 13.55) = 99.995% kept HN VAL 73 - HN THR 38 16.74 +/- 2.39 2.151% * 0.1153% (0.96 1.00 0.02 0.02) = 0.003% HN LYS+ 20 - HN THR 38 13.21 +/- 2.00 4.857% * 0.0298% (0.25 1.00 0.02 0.02) = 0.002% HN VAL 80 - HN THR 38 24.85 +/- 4.37 1.072% * 0.1036% (0.87 1.00 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.25, 7.87, 116.41 ppm): 9 chemical-shift based assignments, quality = 0.691, support = 0.02, residual support = 0.02: HG3 GLU- 10 - HN THR 38 17.75 +/- 7.32 16.718% * 18.2766% (0.87 0.02 0.02) = 29.224% kept HB VAL 80 - HN THR 38 23.84 +/- 4.94 7.874% * 20.6527% (0.98 0.02 0.02) = 15.554% kept HG2 GLU- 56 - HN THR 38 21.59 +/- 5.05 8.564% * 18.8961% (0.90 0.02 0.02) = 15.479% kept HG3 GLU- 75 - HN THR 38 21.18 +/- 2.66 8.999% * 12.7795% (0.61 0.02 0.02) = 10.999% kept HG3 MET 118 - HN THR 38 22.03 +/- 8.12 14.496% * 5.8582% (0.28 0.02 0.02) = 8.122% kept HG3 GLU- 18 - HN THR 38 13.31 +/- 4.00 22.924% * 3.6900% (0.17 0.02 0.02) = 8.090% kept HA1 GLY 58 - HN THR 38 19.27 +/- 2.28 7.376% * 8.6880% (0.41 0.02 0.02) = 6.129% kept HB3 PRO 52 - HN THR 38 23.59 +/- 3.88 5.266% * 7.9078% (0.37 0.02 0.02) = 3.983% kept HG3 GLU- 107 - HN THR 38 23.49 +/- 5.24 7.784% * 3.2510% (0.15 0.02 0.02) = 2.420% kept Distance limit 4.90 A violated in 18 structures by 4.94 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 = 0.923, support = 6.58, residual support = 28.0: * QG2 VAL 87 - HN VAL 87 2.40 +/- 0.36 74.721% * 80.8519% (0.92 6.71 28.68) = 97.644% kept QG2 VAL 105 - HN VAL 87 6.92 +/- 1.93 8.338% * 17.2044% (0.99 1.33 0.02) = 2.319% kept QG2 VAL 99 - HN VAL 87 14.08 +/- 3.41 5.502% * 0.0805% (0.31 0.02 0.02) = 0.007% QG1 VAL 80 - HN VAL 87 10.94 +/- 2.16 1.483% * 0.2264% (0.87 0.02 0.02) = 0.005% HG LEU 74 - HN VAL 87 10.60 +/- 2.15 1.937% * 0.1444% (0.55 0.02 0.02) = 0.005% QG1 VAL 47 - HN VAL 87 13.96 +/- 3.25 1.029% * 0.2558% (0.98 0.02 0.02) = 0.004% QG2 VAL 73 - HN VAL 87 10.28 +/- 1.78 2.180% * 0.0890% (0.34 0.02 0.02) = 0.003% HG13 ILE 68 - HN VAL 87 13.53 +/- 3.43 0.727% * 0.2341% (0.90 0.02 0.02) = 0.003% QD1 LEU 67 - HN VAL 87 14.25 +/- 2.81 0.676% * 0.2469% (0.94 0.02 0.02) = 0.003% QG1 VAL 122 - HN VAL 87 13.40 +/- 2.87 0.792% * 0.1895% (0.73 0.02 0.02) = 0.002% QG1 VAL 40 - HN VAL 87 16.13 +/- 4.82 0.941% * 0.1270% (0.49 0.02 0.02) = 0.002% QG2 VAL 47 - HN VAL 87 14.13 +/- 3.00 0.729% * 0.1478% (0.57 0.02 0.02) = 0.002% QG2 VAL 125 - HN VAL 87 17.61 +/- 3.93 0.323% * 0.1373% (0.53 0.02 0.02) = 0.001% QG2 VAL 122 - HN VAL 87 13.64 +/- 2.49 0.621% * 0.0651% (0.25 0.02 0.02) = 0.001% Distance limit 3.68 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 = 3.86, residual support = 21.1: * O HA PRO 86 - HN VAL 87 3.38 +/- 0.25 63.250% * 87.1263% (1.00 10.0 3.84 21.49) = 96.856% kept HA ASN 89 - HN VAL 87 5.91 +/- 0.72 14.409% * 12.2990% (0.65 1.0 4.34 7.73) = 3.115% kept HA ALA 103 - HN VAL 87 8.42 +/- 2.13 9.106% * 0.0854% (0.98 1.0 0.02 0.02) = 0.014% HA ILE 101 - HN VAL 87 11.61 +/- 2.79 3.097% * 0.0854% (0.98 1.0 0.02 0.02) = 0.005% HA LYS+ 32 - HN VAL 87 14.08 +/- 3.97 1.862% * 0.0864% (0.99 1.0 0.02 0.02) = 0.003% HA ILE 100 - HN VAL 87 14.12 +/- 3.13 1.732% * 0.0864% (0.99 1.0 0.02 0.02) = 0.003% HA VAL 73 - HN VAL 87 11.49 +/- 1.67 2.159% * 0.0547% (0.63 1.0 0.02 0.02) = 0.002% HA VAL 99 - HN VAL 87 16.37 +/- 3.46 1.657% * 0.0633% (0.73 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HN VAL 87 18.47 +/- 3.93 1.002% * 0.0756% (0.87 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN VAL 87 14.90 +/- 2.65 1.015% * 0.0242% (0.28 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN VAL 87 16.90 +/- 3.21 0.711% * 0.0134% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 3.86, residual support = 26.9: HB2 SER 88 - HN VAL 87 4.01 +/- 0.47 59.286% * 45.4585% (0.98 3.65 35.28) = 69.521% kept HA ASN 89 - HN VAL 87 5.91 +/- 0.72 21.858% * 53.9536% (0.98 4.34 7.73) = 30.422% kept HA2 GLY 71 - HN VAL 87 14.05 +/- 4.43 6.838% * 0.2121% (0.83 0.02 0.02) = 0.037% HB THR 106 - HN VAL 87 9.87 +/- 3.12 8.225% * 0.0392% (0.15 0.02 0.02) = 0.008% HD2 PRO 59 - HN VAL 87 18.93 +/- 4.60 1.358% * 0.1643% (0.65 0.02 0.02) = 0.006% HA LYS+ 44 - HN VAL 87 17.77 +/- 3.11 1.056% * 0.1158% (0.46 0.02 0.02) = 0.003% HA ARG+ 53 - HN VAL 87 21.22 +/- 6.46 1.378% * 0.0565% (0.22 0.02 0.02) = 0.002% Distance limit 4.04 A violated in 0 structures by 0.11 A, kept. Peak 872 (2.11, 7.79, 116.60 ppm): 12 chemical-shift based assignments, quality = 0.834, support = 4.35, residual support = 28.6: * O HB VAL 87 - HN VAL 87 3.42 +/- 0.43 69.776% * 96.5645% (0.83 10.0 4.36 28.68) = 99.798% kept HG3 GLU- 56 - HN VAL 87 19.63 +/- 7.26 4.317% * 2.8290% (0.96 1.0 0.51 0.02) = 0.181% kept HB2 LYS+ 110 - HN VAL 87 11.03 +/- 4.63 8.158% * 0.0518% (0.45 1.0 0.02 0.02) = 0.006% HD3 LYS+ 110 - HN VAL 87 12.60 +/- 4.90 6.098% * 0.0434% (0.37 1.0 0.02 0.02) = 0.004% HB3 GLU- 75 - HN VAL 87 13.54 +/- 2.00 1.717% * 0.1131% (0.98 1.0 0.02 0.02) = 0.003% HB3 LEU 43 - HN VAL 87 16.27 +/- 4.02 1.701% * 0.1133% (0.98 1.0 0.02 0.02) = 0.003% HB VAL 65 - HN VAL 87 19.85 +/- 4.07 1.220% * 0.1003% (0.87 1.0 0.02 0.02) = 0.002% HB2 LEU 43 - HN VAL 87 15.87 +/- 3.49 1.482% * 0.0608% (0.53 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HN VAL 87 13.68 +/- 3.32 2.196% * 0.0178% (0.15 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 87 17.47 +/- 4.87 1.479% * 0.0225% (0.19 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 87 21.13 +/- 4.33 0.490% * 0.0655% (0.57 1.0 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 87 16.87 +/- 3.59 1.366% * 0.0178% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.85, 7.79, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.652, support = 4.29, residual support = 26.3: * O HA VAL 87 - HN VAL 87 2.86 +/- 0.07 35.953% * 46.5943% (0.53 10.0 4.17 28.68) = 67.152% kept HD3 PRO 86 - HN VAL 87 3.23 +/- 0.88 31.042% * 20.1825% (0.98 1.0 4.65 21.49) = 25.114% kept HB3 SER 88 - HN VAL 87 5.00 +/- 0.51 7.235% * 13.5721% (0.65 1.0 4.74 35.28) = 3.936% kept HA ASN 89 - HN VAL 87 5.91 +/- 0.72 4.106% * 17.1666% (0.89 1.0 4.34 7.73) = 2.825% kept HB2 SER 85 - HN VAL 87 5.05 +/- 1.30 13.962% * 1.2881% (0.25 1.0 1.17 0.21) = 0.721% kept HD3 PRO 116 - HN VAL 87 7.45 +/- 4.41 6.091% * 1.0217% (0.22 1.0 1.04 0.02) = 0.249% kept HA2 GLY 92 - HN VAL 87 10.73 +/- 1.76 0.961% * 0.0332% (0.37 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN VAL 87 17.05 +/- 2.33 0.236% * 0.0452% (0.51 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 87 17.77 +/- 3.11 0.212% * 0.0498% (0.56 1.0 0.02 0.02) = 0.000% HA VAL 13 - HN VAL 87 18.76 +/- 4.34 0.203% * 0.0466% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 874 (8.12, 7.79, 116.60 ppm): 6 chemical-shift based assignments, quality = 0.922, support = 4.9, residual support = 35.3: * T HN SER 88 - HN VAL 87 2.08 +/- 0.63 96.792% * 99.7023% (0.92 10.00 4.90 35.28) = 99.998% kept HN GLY 26 - HN VAL 87 16.70 +/- 4.68 0.644% * 0.1078% (1.00 1.00 0.02 0.02) = 0.001% HN HIS+ 3 - HN VAL 87 22.84 +/- 6.15 0.753% * 0.0742% (0.69 1.00 0.02 0.02) = 0.001% HN GLY 2 - HN VAL 87 23.58 +/- 6.89 0.744% * 0.0742% (0.69 1.00 0.02 0.02) = 0.001% HN VAL 122 - HN VAL 87 14.35 +/- 2.79 0.639% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% HN SER 77 - HN VAL 87 15.41 +/- 1.62 0.428% * 0.0146% (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 875 (2.32, 7.79, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.631, support = 3.97, residual support = 21.5: O HB3 PRO 86 - HN VAL 87 3.43 +/- 0.68 35.451% * 81.8072% (0.80 10.0 3.53 21.49) = 72.966% kept O HB2 PRO 86 - HN VAL 87 2.67 +/- 0.82 60.040% * 17.8922% (0.17 10.0 5.16 21.49) = 27.028% kept HB2 TYR 83 - HN VAL 87 11.23 +/- 1.34 1.384% * 0.0966% (0.94 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HN VAL 87 17.47 +/- 4.87 0.745% * 0.0571% (0.56 1.0 0.02 0.02) = 0.001% HB2 CYS 121 - HN VAL 87 13.54 +/- 3.27 1.350% * 0.0158% (0.15 1.0 0.02 0.02) = 0.001% HG3 GLU- 50 - HN VAL 87 18.58 +/- 4.65 0.500% * 0.0315% (0.31 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 87 21.44 +/- 3.94 0.305% * 0.0458% (0.45 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN VAL 87 23.09 +/- 5.35 0.225% * 0.0538% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 5.00 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 = 15.4: * HN ARG+ 84 - HN TYR 83 3.03 +/- 0.44 95.810% * 98.1044% (0.96 3.94 15.38) = 99.987% kept QD PHE 34 - HN TYR 83 17.59 +/- 2.47 0.671% * 0.4627% (0.90 0.02 0.02) = 0.003% HN VAL 47 - HN TYR 83 20.47 +/- 3.85 0.509% * 0.4880% (0.94 0.02 0.02) = 0.003% HZ2 TRP 51 - HN TYR 83 18.89 +/- 4.07 0.882% * 0.2313% (0.45 0.02 0.02) = 0.002% QE PHE 34 - HN TYR 83 16.26 +/- 2.51 0.867% * 0.2313% (0.45 0.02 0.02) = 0.002% HZ PHE 34 - HN TYR 83 17.74 +/- 3.02 0.723% * 0.2313% (0.45 0.02 0.02) = 0.002% HN ILE 48 - HN TYR 83 19.70 +/- 3.67 0.538% * 0.2511% (0.49 0.02 0.02) = 0.001% Distance limit 3.74 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): 7 chemical-shift based assignments, quality = 0.8, support = 4.82, residual support = 70.4: O HB2 TYR 83 - HN TYR 83 2.91 +/- 0.55 93.226% * 99.6309% (0.80 10.0 4.82 70.42) = 99.995% kept HB3 PRO 86 - HN TYR 83 11.11 +/- 1.50 2.087% * 0.1177% (0.94 1.0 0.02 0.02) = 0.003% HG3 GLU- 64 - HN TYR 83 22.63 +/- 6.00 1.102% * 0.0805% (0.65 1.0 0.02 0.02) = 0.001% HB2 PRO 86 - HN TYR 83 11.64 +/- 1.44 1.967% * 0.0384% (0.31 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN TYR 83 19.57 +/- 4.47 0.586% * 0.0683% (0.55 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN TYR 83 21.16 +/- 4.73 0.754% * 0.0218% (0.17 1.0 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN TYR 83 25.22 +/- 6.04 0.278% * 0.0424% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 879 (7.05, 7.66, 116.50 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 5.59, residual support = 70.4: QD TYR 83 - HN TYR 83 3.11 +/- 0.92 89.581% * 99.2455% (0.87 5.59 70.42) = 99.956% kept QE PHE 21 - HN TYR 83 15.64 +/- 4.74 7.021% * 0.3672% (0.90 0.02 0.02) = 0.029% HE21 GLN 16 - HN TYR 83 18.33 +/- 4.91 3.398% * 0.3873% (0.94 0.02 0.02) = 0.015% Distance limit 4.15 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 = 70.4: * O HB3 TYR 83 - HN TYR 83 2.73 +/- 0.71 96.934% * 98.8532% (1.00 10.0 4.82 70.42) = 99.963% kept HA ASN 89 - HN TYR 83 11.06 +/- 1.88 3.066% * 1.1468% (0.29 1.0 0.80 0.02) = 0.037% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 881 (4.21, 7.66, 116.50 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 4.27, residual support = 23.5: * O HA ASP- 82 - HN TYR 83 3.47 +/- 0.25 75.013% * 93.8916% (0.73 10.0 4.28 23.59) = 99.757% kept HA ASN 89 - HN TYR 83 11.06 +/- 1.88 3.199% * 4.8827% (0.94 1.0 0.80 0.02) = 0.221% kept HA GLU- 109 - HN TYR 83 14.71 +/- 4.13 2.502% * 0.1223% (0.94 1.0 0.02 0.02) = 0.004% HA VAL 73 - HN TYR 83 9.25 +/- 2.05 7.191% * 0.0400% (0.31 1.0 0.02 0.98) = 0.004% HA LYS+ 110 - HN TYR 83 15.58 +/- 3.33 1.562% * 0.1160% (0.90 1.0 0.02 0.02) = 0.003% HA GLU- 18 - HN TYR 83 15.57 +/- 3.76 2.042% * 0.0680% (0.53 1.0 0.02 0.02) = 0.002% HB3 HIS+ 14 - HN TYR 83 20.29 +/- 4.59 0.848% * 0.1267% (0.98 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN TYR 83 21.59 +/- 5.00 0.728% * 0.1194% (0.92 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN TYR 83 22.43 +/- 3.77 0.630% * 0.1122% (0.87 1.0 0.02 0.02) = 0.001% HA SER 49 - HN TYR 83 20.74 +/- 5.05 0.967% * 0.0629% (0.49 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN TYR 83 22.93 +/- 4.53 0.445% * 0.1223% (0.94 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN TYR 83 23.92 +/- 4.59 0.403% * 0.1293% (1.00 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN TYR 83 23.33 +/- 6.00 0.845% * 0.0580% (0.45 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HN TYR 83 24.06 +/- 5.71 1.117% * 0.0399% (0.31 1.0 0.02 0.02) = 0.001% HA MET 126 - HN TYR 83 17.92 +/- 5.50 1.456% * 0.0288% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN TYR 83 22.93 +/- 5.60 0.516% * 0.0532% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN TYR 83 20.12 +/- 3.44 0.537% * 0.0268% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.16, 7.66, 116.50 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 4.72, residual support = 23.4: HB2 ASP- 82 - HN TYR 83 3.04 +/- 0.77 57.383% * 95.5285% (0.73 4.75 23.59) = 99.340% kept HB3 GLU- 75 - HN TYR 83 7.88 +/- 2.38 17.920% * 1.5979% (0.48 0.12 0.42) = 0.519% kept HB3 PRO 104 - HN TYR 83 10.13 +/- 2.83 8.414% * 0.2916% (0.53 0.02 0.02) = 0.044% HG2 PRO 104 - HN TYR 83 9.88 +/- 2.03 3.279% * 0.5530% (1.00 0.02 0.02) = 0.033% HB3 LYS+ 78 - HN TYR 83 7.52 +/- 1.34 5.806% * 0.2916% (0.53 0.02 2.46) = 0.031% HG2 GLN 102 - HN TYR 83 11.96 +/- 2.42 1.697% * 0.4235% (0.76 0.02 0.02) = 0.013% HG3 GLN 16 - HN TYR 83 17.84 +/- 3.81 0.659% * 0.5242% (0.94 0.02 0.02) = 0.006% HG3 GLN 102 - HN TYR 83 11.85 +/- 2.68 1.761% * 0.1541% (0.28 0.02 0.02) = 0.005% HG2 GLN 16 - HN TYR 83 17.59 +/- 3.76 0.790% * 0.3138% (0.57 0.02 0.02) = 0.004% HB2 ASP- 28 - HN TYR 83 16.26 +/- 4.17 1.467% * 0.0855% (0.15 0.02 0.02) = 0.002% HA1 GLY 58 - HN TYR 83 19.57 +/- 4.47 0.486% * 0.1508% (0.27 0.02 0.02) = 0.001% HB VAL 47 - HN TYR 83 20.10 +/- 3.94 0.339% * 0.0855% (0.15 0.02 0.02) = 0.001% Distance limit 4.86 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 = 4.49, residual support = 23.6: * HB3 ASP- 82 - HN TYR 83 3.64 +/- 0.63 85.744% * 99.2112% (0.98 4.49 23.59) = 99.975% kept HE2 LYS+ 20 - HN TYR 83 13.42 +/- 3.50 7.913% * 0.1253% (0.28 0.02 0.02) = 0.012% HA1 GLY 58 - HN TYR 83 19.57 +/- 4.47 1.358% * 0.4507% (1.00 0.02 0.02) = 0.007% HE2 LYS+ 120 - HN TYR 83 15.81 +/- 5.12 3.145% * 0.1004% (0.22 0.02 0.02) = 0.004% HB2 ASP- 25 - HN TYR 83 21.41 +/- 5.12 1.840% * 0.1124% (0.25 0.02 0.02) = 0.002% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 884 (7.51, 7.66, 116.50 ppm): 2 chemical-shift based assignments, quality = 0.606, support = 4.58, residual support = 23.6: * HN ASP- 82 - HN TYR 83 2.53 +/- 0.49 99.677% * 99.6223% (0.61 4.58 23.59) = 99.999% kept HE3 TRP 51 - HN TYR 83 19.87 +/- 4.04 0.323% * 0.3777% (0.53 0.02 0.02) = 0.001% Distance limit 4.09 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): 18 chemical-shift based assignments, quality = 0.636, support = 2.88, residual support = 7.29: * HG2 GLU- 64 - HN GLU- 64 2.65 +/- 0.64 69.636% * 49.5402% (0.64 2.95 8.17) = 87.310% kept HB VAL 62 - HN GLU- 64 5.97 +/- 0.84 12.398% * 37.5729% (0.56 2.55 1.35) = 11.790% kept HB3 GLU- 45 - HN GLU- 64 10.01 +/- 3.32 4.029% * 7.7909% (0.99 0.30 0.02) = 0.794% kept HB3 PRO 31 - HN GLU- 64 13.09 +/- 3.46 2.026% * 0.5018% (0.96 0.02 0.02) = 0.026% HB2 GLU- 45 - HN GLU- 64 10.35 +/- 3.44 5.368% * 0.1605% (0.31 0.02 0.02) = 0.022% HB2 LYS+ 44 - HN GLU- 64 10.77 +/- 2.20 1.536% * 0.5018% (0.96 0.02 0.02) = 0.020% HG2 PRO 116 - HN GLU- 64 21.48 +/- 4.29 0.490% * 0.4164% (0.80 0.02 0.02) = 0.005% HG3 PRO 86 - HN GLU- 64 20.54 +/- 3.41 0.662% * 0.2944% (0.56 0.02 0.02) = 0.005% HB VAL 105 - HN GLU- 64 19.75 +/- 4.44 0.725% * 0.2531% (0.48 0.02 0.02) = 0.005% HB2 GLU- 18 - HN GLU- 64 18.10 +/- 3.96 0.517% * 0.2944% (0.56 0.02 0.02) = 0.004% HB3 GLU- 75 - HN GLU- 64 18.98 +/- 4.90 0.575% * 0.2531% (0.48 0.02 0.02) = 0.004% HB3 LYS+ 110 - HN GLU- 64 24.03 +/- 5.11 0.330% * 0.4164% (0.80 0.02 0.02) = 0.003% HB3 PRO 112 - HN GLU- 64 24.33 +/- 4.35 0.281% * 0.4343% (0.83 0.02 0.02) = 0.003% HB3 GLU- 107 - HN GLU- 64 24.50 +/- 4.80 0.247% * 0.4800% (0.92 0.02 0.02) = 0.003% HB2 PRO 112 - HN GLU- 64 24.23 +/- 4.03 0.235% * 0.4663% (0.89 0.02 0.02) = 0.003% HG2 PRO 86 - HN GLU- 64 21.05 +/- 3.34 0.515% * 0.1952% (0.37 0.02 0.02) = 0.003% HB2 HIS+ 14 - HN GLU- 64 23.41 +/- 3.46 0.218% * 0.2331% (0.45 0.02 0.02) = 0.001% HB3 GLU- 10 - HN GLU- 64 22.42 +/- 5.20 0.213% * 0.1952% (0.37 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 0 structures by 0.02 A, kept. Peak 889 (2.30, 7.40, 116.14 ppm): 5 chemical-shift based assignments, quality = 0.936, support = 3.45, residual support = 8.06: * HG3 GLU- 64 - HN GLU- 64 3.38 +/- 0.52 90.069% * 85.6921% (0.94 3.48 8.17) = 98.701% kept HA1 GLY 58 - HN GLU- 64 10.70 +/- 2.38 7.540% * 13.3893% (0.51 1.01 0.02) = 1.291% kept HB2 PRO 86 - HN GLU- 64 21.70 +/- 3.30 0.628% * 0.5019% (0.96 0.02 0.02) = 0.004% HB3 PRO 86 - HN GLU- 64 21.79 +/- 3.12 0.541% * 0.3364% (0.64 0.02 0.02) = 0.002% HB2 TYR 83 - HN GLU- 64 20.99 +/- 5.58 1.221% * 0.0802% (0.15 0.02 0.02) = 0.001% Distance limit 4.28 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 = 3.17, residual support = 11.9: * T HN LYS+ 63 - HN GLU- 64 3.00 +/- 0.81 97.889% * 99.8914% (0.94 10.00 3.17 11.87) = 99.999% kept HN LYS+ 55 - HN GLU- 64 14.20 +/- 3.88 1.500% * 0.0725% (0.68 1.00 0.02 0.02) = 0.001% HN ALA 93 - HN GLU- 64 20.48 +/- 3.56 0.611% * 0.0360% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.01 A, kept. Peak 891 (7.57, 7.40, 116.14 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 4.06, residual support = 22.3: * T HN VAL 65 - HN GLU- 64 2.82 +/- 1.03 97.946% * 99.8175% (1.00 10.00 4.06 22.30) = 99.999% kept HD22 ASN 119 - HN GLU- 64 24.40 +/- 5.58 0.429% * 0.0998% (1.00 1.00 0.02 0.02) = 0.000% HN LYS+ 78 - HN GLU- 64 22.70 +/- 5.91 0.772% * 0.0486% (0.48 1.00 0.02 0.02) = 0.000% HD21 ASN 15 - HN GLU- 64 20.96 +/- 4.38 0.854% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.02 A, kept. Peak 892 (4.25, 7.40, 116.14 ppm): 18 chemical-shift based assignments, quality = 0.526, support = 1.9, residual support = 17.3: HA VAL 65 - HN GLU- 64 4.52 +/- 0.32 44.467% * 37.9501% (0.45 2.29 22.30) = 77.263% kept HA PRO 59 - HN GLU- 64 8.50 +/- 1.85 11.204% * 20.4368% (0.89 0.62 0.26) = 10.483% kept HA GLU- 56 - HN GLU- 64 13.23 +/- 4.07 6.477% * 25.1825% (0.96 0.71 0.12) = 7.468% kept HD3 PRO 59 - HN GLU- 64 9.34 +/- 2.65 12.619% * 5.2088% (0.37 0.38 0.26) = 3.009% kept HA SER 49 - HN GLU- 64 10.40 +/- 2.25 5.756% * 5.2544% (0.37 0.38 0.02) = 1.385% kept HA ASN 89 - HN GLU- 64 18.42 +/- 3.27 2.456% * 0.6695% (0.90 0.02 0.02) = 0.075% HA GLU- 54 - HN GLU- 64 15.67 +/- 4.30 3.498% * 0.3314% (0.45 0.02 0.02) = 0.053% HA HIS+ 4 - HN GLU- 64 20.73 +/- 6.86 1.424% * 0.7327% (0.99 0.02 0.02) = 0.048% HA GLU- 75 - HN GLU- 64 18.84 +/- 5.49 1.744% * 0.5920% (0.80 0.02 0.02) = 0.047% HA HIS+ 8 - HN GLU- 64 22.12 +/- 5.55 1.466% * 0.4185% (0.56 0.02 0.02) = 0.028% HA VAL 73 - HN GLU- 64 18.12 +/- 3.60 1.576% * 0.3841% (0.52 0.02 0.02) = 0.028% HA PRO 52 - HN GLU- 64 15.05 +/- 2.91 1.852% * 0.2775% (0.37 0.02 0.02) = 0.024% HA2 GLY 114 - HN GLU- 64 23.03 +/- 4.54 0.548% * 0.7376% (0.99 0.02 0.02) = 0.019% HA ALA 91 - HN GLU- 64 21.77 +/- 4.51 1.566% * 0.2522% (0.34 0.02 0.02) = 0.018% HA GLU- 18 - HN GLU- 64 17.72 +/- 3.83 1.253% * 0.2522% (0.34 0.02 0.02) = 0.014% HA LYS+ 108 - HN GLU- 64 24.79 +/- 4.79 0.437% * 0.6824% (0.92 0.02 0.02) = 0.014% HA ARG+ 84 - HN GLU- 64 22.54 +/- 4.85 0.762% * 0.3598% (0.48 0.02 0.02) = 0.013% HA SER 85 - HN GLU- 64 21.51 +/- 4.18 0.896% * 0.2775% (0.37 0.02 0.02) = 0.011% Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Peak 893 (1.80, 7.40, 116.14 ppm): 15 chemical-shift based assignments, quality = 0.722, support = 2.79, residual support = 11.8: * HB3 LYS+ 63 - HN GLU- 64 3.43 +/- 0.80 74.780% * 91.5916% (0.72 2.79 11.87) = 99.763% kept HB3 LYS+ 44 - HN GLU- 64 10.14 +/- 2.64 8.475% * 0.8948% (0.99 0.02 0.02) = 0.110% kept HG2 PRO 31 - HN GLU- 64 12.24 +/- 2.85 5.925% * 0.5111% (0.56 0.02 0.02) = 0.044% HD3 LYS+ 72 - HN GLU- 64 16.68 +/- 4.64 1.874% * 0.6201% (0.68 0.02 0.02) = 0.017% HB2 GLU- 109 - HN GLU- 64 24.25 +/- 4.99 1.063% * 0.7229% (0.80 0.02 0.02) = 0.011% HB3 LYS+ 117 - HN GLU- 64 22.67 +/- 5.21 0.664% * 0.8540% (0.94 0.02 0.02) = 0.008% HB3 HIS+ 7 - HN GLU- 64 22.92 +/- 5.68 0.645% * 0.7831% (0.86 0.02 0.02) = 0.007% HB3 LYS+ 113 - HN GLU- 64 23.83 +/- 4.91 0.620% * 0.8097% (0.89 0.02 0.02) = 0.007% HB2 LYS+ 117 - HN GLU- 64 22.68 +/- 5.02 0.577% * 0.8097% (0.89 0.02 0.02) = 0.007% HB3 PRO 116 - HN GLU- 64 21.48 +/- 4.39 0.784% * 0.4750% (0.52 0.02 0.02) = 0.005% HB3 LYS+ 108 - HN GLU- 64 25.32 +/- 4.82 0.401% * 0.8334% (0.92 0.02 0.02) = 0.005% HB3 ARG+ 53 - HN GLU- 64 15.86 +/- 4.04 1.719% * 0.1581% (0.17 0.02 0.02) = 0.004% HD3 LYS+ 117 - HN GLU- 64 23.19 +/- 5.74 0.598% * 0.4394% (0.48 0.02 0.02) = 0.004% HB VAL 73 - HN GLU- 64 19.77 +/- 3.69 0.644% * 0.3388% (0.37 0.02 0.02) = 0.003% HB3 GLU- 18 - HN GLU- 64 18.40 +/- 3.87 1.232% * 0.1581% (0.17 0.02 0.02) = 0.003% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 894 (0.70, 7.40, 116.14 ppm): 12 chemical-shift based assignments, quality = 0.826, support = 1.17, residual support = 0.66: QG2 ILE 48 - HN GLU- 64 6.45 +/- 1.51 18.560% * 38.8899% (0.80 1.49 1.01) = 47.893% kept HG2 PRO 59 - HN GLU- 64 9.24 +/- 3.00 12.161% * 33.2983% (0.99 1.02 0.26) = 26.869% kept HG LEU 67 - HN GLU- 64 7.29 +/- 1.98 12.057% * 21.0010% (0.99 0.65 0.02) = 16.801% kept QG1 VAL 62 - HN GLU- 64 4.70 +/- 0.87 29.823% * 3.9863% (0.13 0.90 1.35) = 7.888% kept QG2 ILE 101 - HN GLU- 64 14.59 +/- 4.07 4.119% * 0.5857% (0.89 0.02 0.02) = 0.160% kept QG2 VAL 40 - HN GLU- 64 11.03 +/- 3.02 7.024% * 0.2228% (0.34 0.02 0.02) = 0.104% kept HB2 LEU 9 - HN GLU- 64 20.91 +/- 6.50 2.142% * 0.6516% (0.99 0.02 0.02) = 0.093% QD1 ILE 19 - HN GLU- 64 12.61 +/- 2.14 2.450% * 0.4225% (0.64 0.02 0.02) = 0.069% QD2 LEU 9 - HN GLU- 64 17.34 +/- 5.89 6.866% * 0.1144% (0.17 0.02 0.02) = 0.052% QG2 VAL 94 - HN GLU- 64 14.58 +/- 2.10 1.103% * 0.3697% (0.56 0.02 0.02) = 0.027% HG12 ILE 19 - HN GLU- 64 15.01 +/- 2.40 1.118% * 0.3436% (0.52 0.02 0.02) = 0.025% QD1 ILE 68 - HN GLU- 64 10.75 +/- 0.87 2.577% * 0.1144% (0.17 0.02 0.02) = 0.020% Distance limit 4.92 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 (0.98) kept Peak 904 (2.63, 7.53, 115.71 ppm): 5 chemical-shift based assignments, quality = 0.969, support = 3.44, residual support = 33.1: * O HB3 ASP- 82 - HN ASP- 82 2.98 +/- 0.49 96.218% * 99.7839% (0.97 10.0 3.44 33.10) = 99.998% kept HE2 LYS+ 20 - HN ASP- 82 15.35 +/- 3.57 2.075% * 0.0496% (0.48 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN ASP- 82 21.21 +/- 4.73 0.585% * 0.1017% (0.99 1.0 0.02 0.02) = 0.001% HB2 ASP- 25 - HN ASP- 82 23.18 +/- 5.69 0.917% * 0.0456% (0.44 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 82 26.66 +/- 4.34 0.206% * 0.0192% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.15, 7.53, 115.71 ppm): 12 chemical-shift based assignments, quality = 0.316, support = 3.59, residual support = 32.5: O HB2 ASP- 82 - HN ASP- 82 2.67 +/- 0.59 73.479% * 85.1252% (0.31 10.0 3.64 33.10) = 98.132% kept HB3 LYS+ 78 - HN ASP- 82 7.51 +/- 1.40 8.584% * 12.7867% (0.91 1.0 1.00 1.20) = 1.722% kept HB3 GLU- 75 - HN ASP- 82 9.45 +/- 2.44 8.312% * 0.9855% (0.58 1.0 0.12 0.02) = 0.129% kept HG2 PRO 104 - HN ASP- 82 11.73 +/- 2.15 1.895% * 0.2208% (0.79 1.0 0.02 0.02) = 0.007% HG3 GLN 102 - HN ASP- 82 13.81 +/- 2.95 1.164% * 0.1894% (0.68 1.0 0.02 0.02) = 0.003% HB3 PRO 104 - HN ASP- 82 11.89 +/- 2.91 3.480% * 0.0483% (0.17 1.0 0.02 0.02) = 0.003% HG2 GLN 102 - HN ASP- 82 13.89 +/- 2.74 1.142% * 0.0941% (0.34 1.0 0.02 0.02) = 0.002% HB2 ASP- 28 - HN ASP- 82 18.13 +/- 4.40 0.502% * 0.1342% (0.48 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HN ASP- 82 19.68 +/- 3.63 0.398% * 0.1561% (0.56 1.0 0.02 0.02) = 0.001% HB VAL 47 - HN ASP- 82 21.84 +/- 4.15 0.255% * 0.1342% (0.48 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN ASP- 82 19.43 +/- 3.67 0.495% * 0.0546% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 82 21.21 +/- 4.73 0.294% * 0.0706% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 906 (4.19, 7.53, 115.71 ppm): 10 chemical-shift based assignments, quality = 0.718, support = 3.44, residual support = 33.1: * O HA ASP- 82 - HN ASP- 82 2.81 +/- 0.14 91.326% * 99.3650% (0.72 10.0 3.44 33.10) = 99.993% kept HA ASN 89 - HN ASP- 82 12.95 +/- 1.82 1.090% * 0.1307% (0.94 1.0 0.02 0.02) = 0.002% HA MET 126 - HN ASP- 82 18.40 +/- 5.65 0.975% * 0.1356% (0.98 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN ASP- 82 15.60 +/- 4.67 1.766% * 0.0613% (0.44 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN ASP- 82 10.89 +/- 2.47 3.140% * 0.0285% (0.21 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN ASP- 82 24.72 +/- 6.38 0.632% * 0.1294% (0.94 1.0 0.02 0.02) = 0.001% HB3 HIS+ 14 - HN ASP- 82 21.99 +/- 4.44 0.318% * 0.0514% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASP- 82 21.75 +/- 3.61 0.270% * 0.0388% (0.28 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN ASP- 82 25.60 +/- 4.85 0.243% * 0.0380% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN ASP- 82 24.64 +/- 4.77 0.239% * 0.0211% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.64, 7.53, 115.71 ppm): 10 chemical-shift based assignments, quality = 0.711, support = 3.38, residual support = 4.25: HG3 ARG+ 84 - HN ASP- 82 4.61 +/- 1.52 41.235% * 49.6331% (0.72 3.94 5.38) = 77.674% kept HB3 ARG+ 22 - HN ASP- 82 18.11 +/- 6.92 11.216% * 18.7566% (0.95 1.12 0.11) = 7.984% kept HB2 HIS+ 8 - HN ASP- 82 25.75 +/- 7.56 10.056% * 16.3023% (0.72 1.29 0.02) = 6.222% kept HG3 LYS+ 78 - HN ASP- 82 7.36 +/- 1.82 17.479% * 8.6815% (0.20 2.53 1.20) = 5.759% kept HB3 MET 97 - HN ASP- 82 15.55 +/- 4.33 10.337% * 5.8800% (0.91 0.37 0.02) = 2.307% kept HG12 ILE 101 - HN ASP- 82 11.79 +/- 2.27 3.341% * 0.1557% (0.44 0.02 0.02) = 0.020% HB ILE 100 - HN ASP- 82 14.57 +/- 3.46 2.446% * 0.1557% (0.44 0.02 0.02) = 0.014% HG LEU 23 - HN ASP- 82 19.52 +/- 4.32 1.255% * 0.1827% (0.52 0.02 0.02) = 0.009% HB3 MET 126 - HN ASP- 82 18.30 +/- 6.08 2.073% * 0.0966% (0.27 0.02 0.02) = 0.008% HB2 LEU 67 - HN ASP- 82 20.25 +/- 4.12 0.562% * 0.1557% (0.44 0.02 0.02) = 0.003% Distance limit 4.16 A violated in 0 structures by 0.07 A, kept. Peak 908 (8.23, 7.53, 115.71 ppm): 13 chemical-shift based assignments, quality = 0.935, support = 2.52, residual support = 5.04: * T HN LYS+ 81 - HN ASP- 82 2.79 +/- 0.28 88.886% * 98.8377% (0.94 10.00 2.52 5.05) = 99.978% kept T HN THR 106 - HN ASP- 82 12.27 +/- 4.42 3.308% * 0.4295% (0.41 10.00 0.02 0.02) = 0.016% HN MET 118 - HN ASP- 82 15.71 +/- 4.83 1.317% * 0.1008% (0.95 1.00 0.02 0.02) = 0.002% HN VAL 105 - HN ASP- 82 12.60 +/- 3.51 1.919% * 0.0550% (0.52 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN ASP- 82 13.12 +/- 3.00 1.323% * 0.0592% (0.56 1.00 0.02 0.02) = 0.001% HN LEU 67 - HN ASP- 82 19.84 +/- 4.54 0.713% * 0.0988% (0.94 1.00 0.02 0.02) = 0.001% HN GLY 58 - HN ASP- 82 22.10 +/- 4.91 0.340% * 0.1036% (0.98 1.00 0.02 0.02) = 0.000% HN SER 49 - HN ASP- 82 22.10 +/- 4.38 0.323% * 0.1036% (0.98 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN ASP- 82 16.56 +/- 2.89 0.603% * 0.0356% (0.34 1.00 0.02 0.02) = 0.000% HN GLU- 12 - HN ASP- 82 24.64 +/- 4.44 0.209% * 0.0906% (0.86 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN ASP- 82 25.33 +/- 4.68 0.348% * 0.0392% (0.37 1.00 0.02 0.02) = 0.000% HN GLU- 45 - HN ASP- 82 22.40 +/- 3.44 0.239% * 0.0322% (0.31 1.00 0.02 0.02) = 0.000% HN GLN 16 - HN ASP- 82 19.67 +/- 3.80 0.472% * 0.0141% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.98, support = 1.5, residual support = 7.68: T HN THR 79 - HN ASP- 82 4.74 +/- 1.02 97.523% * 99.8657% (0.98 10.00 1.50 7.68) = 99.997% kept HN GLY 30 - HN ASP- 82 20.01 +/- 3.83 2.477% * 0.1343% (0.99 1.00 0.02 0.02) = 0.003% Distance limit 4.82 A violated in 1 structures by 0.34 A, kept. Peak 910 (7.69, 7.53, 115.71 ppm): 2 chemical-shift based assignments, quality = 0.371, support = 4.58, residual support = 23.6: * T HN TYR 83 - HN ASP- 82 2.53 +/- 0.49 99.739% * 99.9260% (0.37 10.00 4.58 23.59) = 100.000% kept HN VAL 13 - HN ASP- 82 23.28 +/- 4.05 0.261% * 0.0740% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 911 (8.11, 8.11, 115.32 ppm): 1 diagonal assignment: * HN HIS+ 3 - HN HIS+ 3 (1.00) kept Peak 912 (4.34, 8.11, 115.32 ppm): 13 chemical-shift based assignments, quality = 0.893, support = 0.997, residual support = 1.02: * O HA HIS+ 3 - HN HIS+ 3 2.58 +/- 0.29 71.141% * 93.7077% (0.90 10.0 1.00 0.99) = 99.094% kept HB3 HIS+ 4 - HN HIS+ 3 6.19 +/- 1.15 12.286% * 3.3329% (0.34 1.0 0.94 6.42) = 0.609% kept HA MET 1 - HN HIS+ 3 5.44 +/- 1.04 11.394% * 1.7023% (0.69 1.0 0.24 0.02) = 0.288% kept HA LYS+ 117 - HN HIS+ 3 24.94 +/- 6.71 1.064% * 0.1183% (0.57 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HN HIS+ 3 18.90 +/- 7.58 0.584% * 0.1673% (0.80 1.0 0.02 0.02) = 0.001% HB THR 61 - HN HIS+ 3 20.53 +/- 7.04 0.418% * 0.2017% (0.97 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN HIS+ 3 20.62 +/- 5.89 0.484% * 0.1687% (0.81 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN HIS+ 3 21.03 +/- 5.20 0.350% * 0.2036% (0.97 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN HIS+ 3 18.75 +/- 7.50 0.646% * 0.0937% (0.45 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN HIS+ 3 21.83 +/- 5.96 0.272% * 0.1929% (0.92 1.0 0.02 0.02) = 0.001% HA THR 38 - HN HIS+ 3 21.44 +/- 7.73 0.685% * 0.0414% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN HIS+ 3 25.67 +/- 7.82 0.345% * 0.0414% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN HIS+ 3 20.25 +/- 6.24 0.331% * 0.0283% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 913 (9.02, 9.03, 115.09 ppm): 1 diagonal assignment: * HN GLY 30 - HN GLY 30 (0.89) kept Peak 914 (4.30, 9.03, 115.09 ppm): 13 chemical-shift based assignments, quality = 0.644, support = 2.84, residual support = 12.8: O HA ILE 29 - HN GLY 30 2.37 +/- 0.17 80.343% * 99.0200% (0.64 10.0 2.84 12.80) = 99.984% kept HD3 PRO 59 - HN GLY 30 9.53 +/- 3.52 8.965% * 0.0472% (0.31 1.0 0.02 0.02) = 0.005% HA PRO 104 - HN GLY 30 12.35 +/- 3.24 1.289% * 0.1413% (0.92 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN GLY 30 11.40 +/- 2.78 1.255% * 0.1319% (0.86 1.0 0.02 0.02) = 0.002% HA LEU 90 - HN GLY 30 13.77 +/- 3.06 0.803% * 0.1413% (0.92 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN GLY 30 13.02 +/- 2.68 0.810% * 0.1193% (0.78 1.0 0.02 0.15) = 0.001% HA VAL 65 - HN GLY 30 12.21 +/- 3.00 2.412% * 0.0382% (0.25 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN GLY 30 12.47 +/- 2.64 1.742% * 0.0472% (0.31 1.0 0.02 0.02) = 0.001% HA THR 106 - HN GLY 30 16.44 +/- 2.81 0.313% * 0.1226% (0.80 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLY 30 15.58 +/- 3.50 0.694% * 0.0472% (0.31 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLY 30 17.48 +/- 4.15 0.664% * 0.0341% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLY 30 18.14 +/- 4.37 0.339% * 0.0574% (0.37 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 30 15.63 +/- 2.34 0.372% * 0.0522% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.43, support = 3.18, residual support = 8.85: O HA1 GLY 30 - HN GLY 30 2.72 +/- 0.23 59.780% * 59.0818% (0.25 10.0 3.11 10.06) = 75.548% kept * HD3 PRO 31 - HN GLY 30 3.96 +/- 0.98 28.334% * 40.3051% (1.00 1.0 3.40 5.10) = 24.427% kept HA1 GLY 71 - HN GLY 30 13.03 +/- 3.63 2.020% * 0.2364% (0.99 1.0 0.02 0.02) = 0.010% HA ILE 48 - HN GLY 30 7.34 +/- 2.09 6.482% * 0.0645% (0.27 1.0 0.02 0.02) = 0.009% HA ASN 89 - HN GLY 30 11.40 +/- 2.78 1.508% * 0.0967% (0.41 1.0 0.02 0.02) = 0.003% HA VAL 62 - HN GLY 30 10.82 +/- 2.65 1.577% * 0.0528% (0.22 1.0 0.02 0.02) = 0.002% HA VAL 80 - HN GLY 30 18.52 +/- 3.87 0.298% * 0.1628% (0.68 1.0 0.02 0.02) = 0.001% Distance limit 4.10 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 = 0.981, support = 3.86, residual support = 12.8: QG2 ILE 29 - HN GLY 30 2.90 +/- 0.90 42.843% * 48.7777% (0.98 3.87 12.80) = 65.130% kept * HG12 ILE 29 - HN GLY 30 4.27 +/- 0.77 22.358% * 49.6963% (1.00 3.87 12.80) = 34.629% kept HG12 ILE 68 - HN GLY 30 7.07 +/- 2.68 15.972% * 0.2520% (0.98 0.02 2.46) = 0.125% kept QG2 VAL 62 - HN GLY 30 9.14 +/- 2.48 5.483% * 0.2565% (0.99 0.02 0.02) = 0.044% QD1 LEU 17 - HN GLY 30 9.00 +/- 2.58 3.937% * 0.2147% (0.83 0.02 0.02) = 0.026% HG LEU 74 - HN GLY 30 10.73 +/- 3.02 3.956% * 0.1755% (0.68 0.02 0.02) = 0.022% HG3 LYS+ 63 - HN GLY 30 14.00 +/- 3.66 1.235% * 0.2373% (0.92 0.02 0.02) = 0.009% QG2 VAL 99 - HN GLY 30 10.13 +/- 2.43 2.407% * 0.0877% (0.34 0.02 0.02) = 0.007% QG1 VAL 105 - HN GLY 30 12.26 +/- 2.44 0.783% * 0.2230% (0.86 0.02 0.02) = 0.005% QG2 VAL 73 - HN GLY 30 12.52 +/- 2.31 1.026% * 0.0793% (0.31 0.02 0.15) = 0.003% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.71, 9.03, 115.09 ppm): 7 chemical-shift based assignments, quality = 0.933, support = 3.07, residual support = 9.91: O HA2 GLY 30 - HN GLY 30 2.70 +/- 0.24 67.581% * 86.9658% (0.94 10.0 3.04 10.06) = 97.018% kept * HA PRO 31 - HN GLY 30 4.83 +/- 0.49 13.952% * 12.9073% (0.68 1.0 4.09 5.10) = 2.973% kept HA THR 61 - HN GLY 30 9.80 +/- 3.09 12.215% * 0.0284% (0.31 1.0 0.02 0.02) = 0.006% HA GLN 16 - HN GLY 30 10.52 +/- 3.43 3.795% * 0.0314% (0.34 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN GLY 30 11.40 +/- 2.78 1.625% * 0.0306% (0.33 1.0 0.02 0.02) = 0.001% HA HIS+ 7 - HN GLY 30 16.36 +/- 4.67 0.522% * 0.0161% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN GLY 30 18.62 +/- 3.69 0.310% * 0.0205% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.79 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 = 0.721, support = 1.25, residual support = 2.8: HN LYS+ 32 - HN GLY 30 6.13 +/- 0.68 42.369% * 96.1183% (0.72 1.27 2.85) = 98.421% kept HN ASN 57 - HN GLY 30 10.56 +/- 3.37 19.674% * 1.7422% (0.83 0.02 0.02) = 0.828% kept HN LYS+ 60 - HN GLY 30 10.23 +/- 3.36 18.570% * 1.0153% (0.48 0.02 0.02) = 0.456% kept HN SER 69 - HN GLY 30 9.71 +/- 2.06 14.084% * 0.7115% (0.34 0.02 0.02) = 0.242% kept HN THR 95 - HN GLY 30 13.40 +/- 2.25 5.302% * 0.4128% (0.20 0.02 0.02) = 0.053% Distance limit 5.50 A violated in 0 structures by 0.30 A, kept. Peak 921 (4.06, 8.23, 114.86 ppm): 6 chemical-shift based assignments, quality = 0.985, support = 5.19, residual support = 21.4: * O HB2 SER 49 - HN SER 49 3.18 +/- 0.45 78.657% * 94.9584% (0.99 10.0 5.23 21.63) = 98.981% kept HA LYS+ 44 - HN SER 49 6.91 +/- 1.67 15.952% * 4.8004% (0.84 1.0 1.19 0.52) = 1.015% kept HA LYS+ 63 - HN SER 49 10.37 +/- 1.97 3.175% * 0.0620% (0.64 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN SER 49 15.83 +/- 2.42 1.038% * 0.0958% (0.99 1.0 0.02 0.02) = 0.001% HB3 SER 85 - HN SER 49 18.44 +/- 4.05 0.812% * 0.0504% (0.52 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN SER 49 21.13 +/- 4.02 0.367% * 0.0330% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.91 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): 3 chemical-shift based assignments, quality = 0.973, support = 6.02, residual support = 52.9: * HB ILE 48 - HN SER 49 3.62 +/- 0.50 75.690% * 76.7858% (1.00 6.32 56.98) = 91.950% kept HB3 GLU- 50 - HN SER 49 6.05 +/- 0.68 22.117% * 22.9845% (0.72 2.61 6.75) = 8.042% kept HB2 GLN 16 - HN SER 49 15.52 +/- 3.53 2.193% * 0.2297% (0.94 0.02 0.02) = 0.008% Distance limit 4.09 A violated in 0 structures by 0.01 A, kept. Peak 924 (4.22, 8.23, 114.86 ppm): 18 chemical-shift based assignments, quality = 0.874, support = 4.29, residual support = 21.6: * O HB3 SER 49 - HN SER 49 2.84 +/- 0.71 41.924% * 57.2281% (1.00 10.0 3.83 21.63) = 55.880% kept O HA SER 49 - HN SER 49 2.59 +/- 0.26 45.518% * 41.5561% (0.72 10.0 4.87 21.63) = 44.056% kept HA LYS+ 44 - HN SER 49 6.91 +/- 1.67 3.828% * 0.6507% (0.19 1.0 1.19 0.52) = 0.058% HA ALA 42 - HN SER 49 9.81 +/- 1.88 1.161% * 0.0567% (0.99 1.0 0.02 0.02) = 0.002% HA PRO 59 - HN SER 49 8.46 +/- 2.70 3.005% * 0.0127% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN SER 49 12.00 +/- 1.94 0.654% * 0.0370% (0.64 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN SER 49 21.74 +/- 4.84 0.499% * 0.0437% (0.76 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN SER 49 14.93 +/- 3.11 0.483% * 0.0437% (0.76 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN SER 49 11.55 +/- 2.46 1.065% * 0.0143% (0.25 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN SER 49 15.83 +/- 2.42 0.251% * 0.0534% (0.93 1.0 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN SER 49 19.65 +/- 5.20 0.211% * 0.0478% (0.83 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN SER 49 20.20 +/- 3.73 0.174% * 0.0571% (0.99 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN SER 49 22.45 +/- 5.00 0.158% * 0.0571% (0.99 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN SER 49 20.36 +/- 4.03 0.152% * 0.0528% (0.92 1.0 0.02 0.02) = 0.000% HA HIS+ 8 - HN SER 49 19.12 +/- 4.27 0.256% * 0.0301% (0.52 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN SER 49 16.49 +/- 2.56 0.243% * 0.0194% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN SER 49 21.90 +/- 4.76 0.164% * 0.0279% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 49 23.15 +/- 4.36 0.253% * 0.0113% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.71, 8.23, 114.86 ppm): 14 chemical-shift based assignments, quality = 0.985, support = 7.08, residual support = 56.9: * QG2 ILE 48 - HN SER 49 2.96 +/- 0.78 63.345% * 98.2230% (0.99 7.08 56.98) = 99.913% kept HG LEU 67 - HN SER 49 9.08 +/- 2.25 7.195% * 0.2241% (0.80 0.02 0.02) = 0.026% HG2 PRO 59 - HN SER 49 9.66 +/- 2.37 4.697% * 0.2337% (0.83 0.02 0.02) = 0.018% QD1 ILE 68 - HN SER 49 8.21 +/- 1.94 7.468% * 0.1150% (0.41 0.02 0.02) = 0.014% QG2 ILE 101 - HN SER 49 12.30 +/- 2.94 1.567% * 0.2792% (0.99 0.02 0.02) = 0.007% QG2 VAL 40 - HN SER 49 11.33 +/- 1.58 1.684% * 0.1810% (0.64 0.02 0.02) = 0.005% QD1 ILE 19 - HN SER 49 10.71 +/- 2.14 2.873% * 0.0954% (0.34 0.02 0.02) = 0.004% HB2 LEU 9 - HN SER 49 17.77 +/- 4.24 0.906% * 0.2337% (0.83 0.02 0.02) = 0.003% HG3 LYS+ 66 - HN SER 49 11.19 +/- 2.15 3.609% * 0.0432% (0.15 0.02 0.02) = 0.003% HG12 ILE 19 - HN SER 49 12.59 +/- 2.25 1.863% * 0.0698% (0.25 0.02 0.02) = 0.002% QD2 LEU 9 - HN SER 49 15.06 +/- 3.92 0.978% * 0.1150% (0.41 0.02 0.02) = 0.002% QG2 VAL 94 - HN SER 49 13.40 +/- 1.67 1.378% * 0.0778% (0.28 0.02 0.02) = 0.002% QD1 LEU 9 - HN SER 49 14.39 +/- 3.52 1.233% * 0.0698% (0.25 0.02 0.02) = 0.001% HG LEU 74 - HN SER 49 13.68 +/- 3.15 1.206% * 0.0393% (0.14 0.02 0.02) = 0.001% Distance limit 4.27 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 = 0.959, support = 5.75, residual support = 54.9: * HN ILE 48 - HN SER 49 2.92 +/- 0.14 72.088% * 90.3800% (0.99 5.87 56.98) = 96.331% kept HN VAL 47 - HN SER 49 4.18 +/- 0.35 26.187% * 9.4722% (0.25 2.45 0.02) = 3.667% kept QD PHE 34 - HN SER 49 12.19 +/- 1.72 1.376% * 0.0615% (0.20 0.02 0.02) = 0.001% HN ARG+ 84 - HN SER 49 20.20 +/- 3.94 0.349% * 0.0863% (0.28 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.218, support = 6.64, residual support = 51.4: * O HA ILE 48 - HN SER 49 3.56 +/- 0.06 75.963% * 68.3075% (0.13 10.0 7.24 56.98) = 90.068% kept HA LYS+ 44 - HN SER 49 6.91 +/- 1.67 19.245% * 29.6446% (0.98 1.0 1.19 0.52) = 9.903% kept HA ASN 89 - HN SER 49 15.83 +/- 2.42 1.213% * 0.4933% (0.97 1.0 0.02 0.02) = 0.010% HA ALA 93 - HN SER 49 19.63 +/- 3.12 0.645% * 0.5003% (0.99 1.0 0.02 0.02) = 0.006% HA1 GLY 114 - HN SER 49 19.17 +/- 4.19 1.035% * 0.2858% (0.56 1.0 0.02 0.02) = 0.005% HB3 SER 77 - HN SER 49 21.13 +/- 4.02 0.559% * 0.4878% (0.96 1.0 0.02 0.02) = 0.005% HB THR 95 - HN SER 49 18.43 +/- 3.03 0.716% * 0.1403% (0.28 1.0 0.02 0.02) = 0.002% HA1 GLY 92 - HN SER 49 19.69 +/- 3.09 0.623% * 0.1403% (0.28 1.0 0.02 0.02) = 0.002% Distance limit 4.17 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 = 0.749, support = 6.02, residual support = 57.0: * HG13 ILE 48 - HN SER 49 4.29 +/- 1.02 32.606% * 74.4321% (0.96 5.91 56.98) = 73.816% kept QD1 ILE 48 - HN SER 49 4.10 +/- 1.11 35.270% * 12.5646% (0.15 6.24 56.98) = 13.479% kept HG12 ILE 48 - HN SER 49 4.16 +/- 1.10 32.125% * 13.0033% (0.15 6.45 56.98) = 12.705% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.16, 8.16, 114.88 ppm): 1 diagonal assignment: * HN SER 41 - HN SER 41 (0.92) kept Peak 930 (3.81, 8.16, 114.88 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 2.64, residual support = 2.64: * O HB3 SER 41 - HN SER 41 2.47 +/- 0.28 88.914% * 99.4536% (1.00 10.0 2.64 2.64) = 99.992% kept HA GLU- 45 - HN SER 41 9.27 +/- 1.02 2.164% * 0.0992% (1.00 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN SER 41 7.00 +/- 0.91 5.162% * 0.0389% (0.39 1.0 0.02 0.02) = 0.002% HA ILE 48 - HN SER 41 13.00 +/- 1.74 1.048% * 0.0673% (0.68 1.0 0.02 0.02) = 0.001% HD3 PRO 112 - HN SER 41 23.01 +/- 5.57 0.700% * 0.0941% (0.94 1.0 0.02 0.02) = 0.001% HA2 GLY 92 - HN SER 41 19.71 +/- 5.30 0.937% * 0.0523% (0.53 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN SER 41 17.38 +/- 3.30 0.413% * 0.0850% (0.85 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 41 19.77 +/- 4.97 0.301% * 0.0722% (0.73 1.0 0.02 0.02) = 0.000% HA VAL 13 - HN SER 41 19.81 +/- 3.33 0.364% * 0.0373% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.78, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 3.4, residual support = 22.5: * O HA VAL 40 - HN SER 41 3.47 +/- 0.08 89.516% * 98.6108% (0.31 10.0 3.40 22.48) = 99.982% kept HA PRO 116 - HN SER 41 19.40 +/- 5.58 1.330% * 0.2949% (0.92 1.0 0.02 0.02) = 0.004% HA MET 118 - HN SER 41 20.82 +/- 7.57 4.467% * 0.0797% (0.25 1.0 0.02 0.02) = 0.004% HA ASN 15 - HN SER 41 17.95 +/- 2.84 0.876% * 0.3022% (0.94 1.0 0.02 0.02) = 0.003% HA ASP- 115 - HN SER 41 20.57 +/- 5.60 0.745% * 0.3167% (0.99 1.0 0.02 0.02) = 0.003% HA LYS+ 113 - HN SER 41 21.89 +/- 5.87 0.697% * 0.2320% (0.73 1.0 0.02 0.02) = 0.002% HA HIS+ 5 - HN SER 41 21.53 +/- 5.81 1.232% * 0.0797% (0.25 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN SER 41 17.38 +/- 3.30 1.138% * 0.0841% (0.26 1.0 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 932 (7.72, 8.16, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.896, support = 2.24, residual support = 7.2: * T HN ALA 42 - HN SER 41 2.33 +/- 0.27 99.679% * 99.9279% (0.90 10.00 2.24 7.20) = 100.000% kept HN VAL 13 - HN SER 41 20.10 +/- 4.46 0.321% * 0.0721% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.70, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 3.99, residual support = 22.5: * T HN VAL 40 - HN SER 41 2.68 +/- 0.15 100.000% *100.0000% (0.76 10.00 3.99 22.48) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.23, 8.16, 114.88 ppm): 20 chemical-shift based assignments, quality = 0.774, support = 1.23, residual support = 6.31: HA ALA 42 - HN SER 41 4.89 +/- 0.20 40.761% * 40.4662% (0.76 1.31 7.20) = 87.569% kept HA HIS+ 8 - HN SER 41 19.43 +/- 6.39 4.031% * 38.7491% (0.96 0.99 0.02) = 8.291% kept HA HIS+ 4 - HN SER 41 19.58 +/- 6.30 7.375% * 4.6068% (0.49 0.23 0.02) = 1.804% kept HA GLU- 18 - HN SER 41 14.87 +/- 3.03 3.084% * 9.1005% (0.99 0.23 0.02) = 1.490% kept HA LYS+ 110 - HN SER 41 23.60 +/- 5.64 7.222% * 0.5886% (0.73 0.02 0.02) = 0.226% kept HA LYS+ 44 - HN SER 41 7.00 +/- 0.91 16.836% * 0.1278% (0.16 0.02 0.02) = 0.114% kept HA SER 49 - HN SER 41 14.34 +/- 1.68 1.849% * 0.8087% (1.00 0.02 0.02) = 0.079% HA PRO 59 - HN SER 41 16.48 +/- 2.72 2.626% * 0.5567% (0.69 0.02 0.02) = 0.078% HB3 SER 49 - HN SER 41 14.11 +/- 2.21 2.113% * 0.5567% (0.69 0.02 0.02) = 0.062% HA ALA 11 - HN SER 41 20.53 +/- 6.19 2.985% * 0.3634% (0.45 0.02 0.02) = 0.058% HA ASN 89 - HN SER 41 17.38 +/- 3.30 1.421% * 0.7482% (0.92 0.02 0.02) = 0.056% HA GLU- 12 - HN SER 41 20.62 +/- 5.20 1.243% * 0.5243% (0.65 0.02 0.02) = 0.035% HA VAL 73 - HN SER 41 16.27 +/- 2.37 1.578% * 0.3288% (0.41 0.02 0.02) = 0.028% HA GLU- 54 - HN SER 41 21.47 +/- 3.57 0.625% * 0.8087% (1.00 0.02 0.02) = 0.027% HA GLU- 109 - HN SER 41 22.89 +/- 5.28 1.589% * 0.2254% (0.28 0.02 0.02) = 0.019% HA LYS+ 108 - HN SER 41 24.24 +/- 4.83 0.626% * 0.5243% (0.65 0.02 0.02) = 0.017% HA GLU- 56 - HN SER 41 19.34 +/- 4.10 1.413% * 0.2254% (0.28 0.02 0.02) = 0.017% HA2 GLY 114 - HN SER 41 21.02 +/- 5.59 0.871% * 0.3042% (0.37 0.02 0.02) = 0.014% HB3 HIS+ 14 - HN SER 41 20.62 +/- 2.75 0.664% * 0.2765% (0.34 0.02 0.02) = 0.010% HA GLU- 75 - HN SER 41 19.54 +/- 3.49 1.088% * 0.1097% (0.14 0.02 0.02) = 0.006% Distance limit 4.51 A violated in 0 structures by 0.20 A, kept. Peak 935 (2.48, 8.16, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 3.95, residual support = 22.5: * HB VAL 40 - HN SER 41 3.87 +/- 0.41 94.415% * 98.8012% (0.94 3.95 22.48) = 99.975% kept HG3 PRO 35 - HN SER 41 13.15 +/- 2.53 3.733% * 0.4239% (0.80 0.02 0.02) = 0.017% HA1 GLY 58 - HN SER 41 16.78 +/- 2.18 1.361% * 0.4539% (0.86 0.02 0.02) = 0.007% HB3 LYS+ 81 - HN SER 41 26.30 +/- 4.68 0.491% * 0.3211% (0.61 0.02 0.02) = 0.002% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 936 (0.74, 8.16, 114.88 ppm): 9 chemical-shift based assignments, quality = 0.762, support = 3.32, residual support = 19.4: * QG2 VAL 40 - HN SER 41 3.55 +/- 0.80 54.513% * 56.1640% (0.73 3.65 22.48) = 85.581% kept QD1 LEU 9 - HN SER 41 13.98 +/- 6.73 14.443% * 31.7209% (1.00 1.50 0.83) = 12.807% kept QD2 LEU 9 - HN SER 41 14.66 +/- 6.41 4.817% * 10.9001% (0.92 0.56 0.83) = 1.468% kept QD1 ILE 68 - HN SER 41 8.45 +/- 1.47 5.497% * 0.3913% (0.92 0.02 0.02) = 0.060% HG3 LYS+ 44 - HN SER 41 7.10 +/- 1.40 12.157% * 0.1308% (0.31 0.02 0.02) = 0.044% HG3 LYS+ 66 - HN SER 41 13.66 +/- 1.80 1.725% * 0.4155% (0.98 0.02 0.02) = 0.020% QG2 ILE 48 - HN SER 41 10.08 +/- 1.50 4.098% * 0.1179% (0.28 0.02 0.02) = 0.014% QG2 ILE 101 - HN SER 41 15.09 +/- 3.01 1.748% * 0.0839% (0.20 0.02 0.02) = 0.004% HG LEU 74 - HN SER 41 16.49 +/- 2.56 1.002% * 0.0755% (0.18 0.02 0.02) = 0.002% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.37, 8.16, 114.88 ppm): 11 chemical-shift based assignments, quality = 0.644, support = 1.87, residual support = 3.67: QG2 THR 39 - HN SER 41 4.03 +/- 0.40 73.356% * 90.3090% (0.65 1.88 3.68) = 99.643% kept HG13 ILE 19 - HN SER 41 11.37 +/- 1.56 4.213% * 1.2397% (0.83 0.02 0.02) = 0.079% QB ALA 91 - HN SER 41 15.74 +/- 4.46 3.480% * 1.4548% (0.98 0.02 0.02) = 0.076% HG3 ARG+ 22 - HN SER 41 17.80 +/- 3.47 2.225% * 1.2874% (0.87 0.02 0.02) = 0.043% HB3 LYS+ 20 - HN SER 41 14.18 +/- 1.88 2.146% * 1.2874% (0.87 0.02 0.02) = 0.042% HB2 LYS+ 20 - HN SER 41 14.21 +/- 1.70 2.138% * 0.8403% (0.57 0.02 0.02) = 0.027% QB ALA 11 - HN SER 41 17.24 +/- 5.53 6.573% * 0.2599% (0.17 0.02 0.02) = 0.026% HG3 LYS+ 20 - HN SER 41 14.62 +/- 2.40 2.008% * 0.8403% (0.57 0.02 0.02) = 0.025% HG LEU 74 - HN SER 41 16.49 +/- 2.56 1.416% * 0.7833% (0.53 0.02 0.02) = 0.017% HB2 LEU 17 - HN SER 41 16.28 +/- 3.02 1.922% * 0.4581% (0.31 0.02 0.02) = 0.013% HG2 LYS+ 78 - HN SER 41 25.52 +/- 4.73 0.522% * 1.2397% (0.83 0.02 0.02) = 0.010% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 938 (8.81, 8.82, 115.02 ppm): 1 diagonal assignment: * HN ASN 57 - HN ASN 57 (0.86) kept Peak 940 (4.38, 8.82, 115.02 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 2.1, residual support = 6.2: * O HA ASN 57 - HN ASN 57 2.72 +/- 0.17 66.010% * 99.1010% (0.98 10.0 2.10 6.20) = 99.963% kept HA TRP 51 - HN ASN 57 8.25 +/- 1.94 9.243% * 0.0915% (0.90 1.0 0.02 0.02) = 0.013% HB3 HIS+ 4 - HN ASN 57 18.41 +/-10.05 5.703% * 0.0757% (0.75 1.0 0.02 0.02) = 0.007% HA2 GLY 26 - HN ASN 57 11.63 +/- 3.02 4.781% * 0.0641% (0.63 1.0 0.02 0.02) = 0.005% HA LYS+ 60 - HN ASN 57 8.68 +/- 1.38 2.955% * 0.0971% (0.96 1.0 0.02 0.02) = 0.004% HA SER 88 - HN ASN 57 17.50 +/- 6.39 2.628% * 0.0601% (0.59 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HN ASN 57 11.92 +/- 2.93 3.913% * 0.0306% (0.30 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN ASN 57 16.58 +/- 5.03 0.958% * 0.0759% (0.75 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN ASN 57 18.36 +/- 4.40 0.428% * 0.0986% (0.98 1.0 0.02 0.02) = 0.001% HA MET 1 - HN ASN 57 21.46 +/- 8.83 0.953% * 0.0407% (0.40 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN ASN 57 22.04 +/- 6.17 0.650% * 0.0521% (0.52 1.0 0.02 0.02) = 0.001% HA HIS+ 3 - HN ASN 57 19.05 +/- 9.49 1.329% * 0.0221% (0.22 1.0 0.02 0.02) = 0.000% HA THR 38 - HN ASN 57 20.56 +/- 3.28 0.286% * 0.0915% (0.90 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 57 22.91 +/- 2.95 0.163% * 0.0989% (0.98 1.0 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.904, support = 3.96, residual support = 11.4: * HG3 GLU- 56 - HN ASN 57 3.41 +/- 1.12 40.811% * 69.3616% (0.99 3.99 10.04) = 88.367% kept HA1 GLY 58 - HN ASN 57 4.34 +/- 0.30 25.113% * 13.8475% (0.20 3.96 23.65) = 10.856% kept HB3 GLU- 75 - HN ASN 57 17.94 +/- 4.73 1.077% * 9.4279% (0.95 0.57 0.02) = 0.317% kept HB VAL 87 - HN ASN 57 19.10 +/- 7.56 1.642% * 6.1065% (0.64 0.54 0.02) = 0.313% kept HB VAL 65 - HN ASN 57 13.41 +/- 4.16 5.798% * 0.2394% (0.68 0.02 0.02) = 0.043% HB3 LEU 43 - HN ASN 57 14.84 +/- 2.74 3.506% * 0.3454% (0.99 0.02 0.02) = 0.038% HB2 LEU 43 - HN ASN 57 14.06 +/- 2.86 7.924% * 0.1189% (0.34 0.02 0.02) = 0.029% HB2 ASP- 28 - HN ASN 57 11.78 +/- 3.56 6.262% * 0.0969% (0.28 0.02 0.02) = 0.019% HB VAL 47 - HN ASN 57 12.05 +/- 2.51 2.852% * 0.0969% (0.28 0.02 0.02) = 0.009% HG3 GLN 102 - HN ASN 57 14.58 +/- 5.19 4.039% * 0.0538% (0.15 0.02 0.02) = 0.007% HB2 LYS+ 110 - HN ASN 57 22.59 +/- 7.30 0.443% * 0.0969% (0.28 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN ASN 57 23.33 +/- 7.71 0.407% * 0.0776% (0.22 0.02 0.02) = 0.001% HB VAL 125 - HN ASN 57 27.59 +/- 7.36 0.125% * 0.1308% (0.37 0.02 0.02) = 0.001% Distance limit 4.36 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 = 3.95, residual support = 23.6: HA1 GLY 58 - HN ASN 57 4.34 +/- 0.30 94.472% * 99.5817% (0.73 3.96 23.65) = 99.975% kept HB2 HIS+ 98 - HN ASN 57 15.01 +/- 4.87 5.528% * 0.4183% (0.60 0.02 0.02) = 0.025% Distance limit 4.56 A violated in 0 structures by 0.03 A, kept. Peak 943 (8.23, 8.82, 115.02 ppm): 13 chemical-shift based assignments, quality = 0.891, support = 3.09, residual support = 23.6: * T HN GLY 58 - HN ASN 57 2.28 +/- 0.69 82.515% * 97.9084% (0.89 10.00 3.09 23.65) = 99.898% kept HN SER 49 - HN ASN 57 9.39 +/- 2.55 5.291% * 1.4073% (0.98 1.00 0.26 0.02) = 0.092% HN LEU 67 - HN ASN 57 13.37 +/- 2.30 3.407% * 0.0874% (0.80 1.00 0.02 0.02) = 0.004% HN GLU- 45 - HN ASN 57 13.55 +/- 2.41 2.274% * 0.0531% (0.48 1.00 0.02 0.02) = 0.001% HN VAL 105 - HN ASN 57 17.56 +/- 5.37 1.297% * 0.0793% (0.72 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN ASN 57 19.23 +/- 3.95 0.705% * 0.0834% (0.76 1.00 0.02 0.02) = 0.001% HN ALA 11 - HN ASN 57 20.42 +/- 5.49 0.609% * 0.0618% (0.56 1.00 0.02 0.02) = 0.000% HN MET 118 - HN ASN 57 21.99 +/- 6.05 0.394% * 0.0912% (0.83 1.00 0.02 0.02) = 0.000% HN GLU- 12 - HN ASN 57 20.62 +/- 5.10 0.466% * 0.0750% (0.68 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN ASN 57 20.89 +/- 6.64 1.399% * 0.0216% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN ASN 57 23.61 +/- 5.31 0.282% * 0.0874% (0.80 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ASN 57 19.82 +/- 5.69 0.800% * 0.0272% (0.25 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HN ASN 57 20.91 +/- 5.81 0.561% * 0.0168% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.96, 8.82, 115.02 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 1.02, residual support = 0.985: HB3 LYS+ 55 - HN ASN 57 4.34 +/- 0.98 62.017% * 74.1327% (0.80 1.04 1.00) = 98.244% kept HB2 GLU- 75 - HN ASN 57 18.47 +/- 4.71 2.213% * 14.7610% (0.60 0.27 0.02) = 0.698% kept HG3 PRO 116 - HN ASN 57 20.22 +/- 5.64 11.337% * 1.7848% (0.99 0.02 0.02) = 0.432% kept HB3 GLU- 109 - HN ASN 57 22.18 +/- 6.63 5.588% * 1.7534% (0.98 0.02 0.02) = 0.209% kept HG3 PRO 31 - HN ASN 57 13.55 +/- 3.11 4.879% * 1.4941% (0.83 0.02 0.02) = 0.156% kept HG3 PRO 104 - HN ASN 57 17.01 +/- 4.61 3.476% * 1.0127% (0.56 0.02 0.02) = 0.075% HG2 PRO 112 - HN ASN 57 22.04 +/- 7.17 3.738% * 0.6714% (0.37 0.02 0.02) = 0.054% HB VAL 13 - HN ASN 57 19.62 +/- 4.03 1.308% * 1.7888% (1.00 0.02 0.02) = 0.050% HB2 PRO 116 - HN ASN 57 20.21 +/- 5.19 3.429% * 0.5521% (0.31 0.02 0.02) = 0.040% HB VAL 122 - HN ASN 57 24.81 +/- 6.27 0.901% * 1.7730% (0.99 0.02 0.02) = 0.034% HB2 LYS+ 108 - HN ASN 57 23.77 +/- 6.37 1.114% * 0.2760% (0.15 0.02 0.02) = 0.007% Distance limit 4.56 A violated in 1 structures by 0.16 A, kept. Peak 946 (2.32, 8.82, 115.02 ppm): 7 chemical-shift based assignments, quality = 0.542, support = 3.68, residual support = 21.6: HA1 GLY 58 - HN ASN 57 4.34 +/- 0.30 47.802% * 72.8782% (0.55 3.96 23.65) = 91.330% kept HG3 GLU- 64 - HN ASN 57 12.23 +/- 3.32 11.304% * 18.2511% (0.64 0.84 0.02) = 5.409% kept HG3 GLU- 50 - HN ASN 57 7.76 +/- 3.02 22.326% * 4.6734% (0.17 0.79 0.02) = 2.735% kept HB3 PRO 86 - HN ASN 57 19.40 +/- 7.03 5.187% * 3.2232% (0.94 0.10 0.02) = 0.438% kept HB2 HIS+ 3 - HN ASN 57 19.11 +/- 9.57 6.089% * 0.2291% (0.34 0.02 0.02) = 0.037% HB2 PRO 86 - HN ASN 57 19.29 +/- 6.59 6.019% * 0.2073% (0.31 0.02 0.02) = 0.033% HB2 TYR 83 - HN ASN 57 19.56 +/- 5.49 1.273% * 0.5378% (0.80 0.02 0.02) = 0.018% Distance limit 5.31 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 = 0.685, support = 5.72, residual support = 149.7: * HG13 ILE 48 - HN ILE 48 3.67 +/- 0.73 24.448% * 57.8032% (0.98 5.60 149.75) = 53.910% kept HG12 ILE 48 - HN ILE 48 3.42 +/- 0.98 31.891% * 20.9697% (0.34 5.84 149.75) = 25.511% kept QD1 ILE 48 - HN ILE 48 3.77 +/- 0.68 25.451% * 21.1866% (0.34 5.90 149.75) = 20.571% kept HG13 ILE 48 - HZ2 TRP 51 9.87 +/- 3.21 3.744% * 0.0239% (0.11 0.02 2.32) = 0.003% HG12 ILE 48 - HZ2 TRP 51 9.89 +/- 3.40 10.745% * 0.0083% (0.04 0.02 2.32) = 0.003% QD1 ILE 48 - HZ2 TRP 51 9.03 +/- 2.59 3.721% * 0.0083% (0.04 0.02 2.32) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 949 (1.72, 7.30, 114.60 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 5.96, residual support = 149.4: * O HB ILE 48 - HN ILE 48 2.69 +/- 0.55 63.176% * 97.5699% (1.00 10.0 5.97 149.75) = 99.739% kept HB3 GLU- 50 - HZ2 TRP 51 7.41 +/- 2.53 8.722% * 1.0905% (0.09 1.0 2.52 13.85) = 0.154% kept HB3 GLU- 50 - HN ILE 48 7.48 +/- 1.12 5.144% * 1.2276% (0.76 1.0 0.33 3.58) = 0.102% kept HB ILE 48 - HZ2 TRP 51 9.66 +/- 3.21 16.239% * 0.0113% (0.12 1.0 0.02 2.32) = 0.003% HB2 GLN 16 - HN ILE 48 14.42 +/- 2.97 0.708% * 0.0903% (0.92 1.0 0.02 0.02) = 0.001% HB2 GLN 16 - HZ2 TRP 51 12.74 +/- 3.92 6.010% * 0.0104% (0.11 1.0 0.02 0.02) = 0.001% Distance limit 4.07 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 = 0.712, support = 2.82, residual support = 15.0: HB3 LEU 67 - HN ILE 48 6.14 +/- 2.77 27.252% * 89.6988% (0.73 2.86 15.26) = 97.751% kept HG3 LYS+ 55 - HZ2 TRP 51 9.73 +/- 2.65 11.801% * 2.2391% (0.03 1.80 4.07) = 1.057% kept HG LEU 74 - HN ILE 48 12.75 +/- 2.89 3.125% * 6.4005% (0.30 0.50 0.10) = 0.800% kept HB3 LYS+ 60 - HN ILE 48 8.87 +/- 2.08 12.297% * 0.3871% (0.45 0.02 0.02) = 0.190% kept HG3 LYS+ 55 - HN ILE 48 11.18 +/- 3.25 8.274% * 0.2153% (0.25 0.02 0.02) = 0.071% HG LEU 90 - HN ILE 48 18.18 +/- 3.36 1.864% * 0.4543% (0.53 0.02 0.02) = 0.034% QB ALA 70 - HN ILE 48 11.70 +/- 2.44 3.757% * 0.1709% (0.20 0.02 0.02) = 0.026% HB3 LEU 67 - HZ2 TRP 51 13.13 +/- 3.17 7.526% * 0.0726% (0.08 0.02 0.02) = 0.022% HB3 LYS+ 60 - HZ2 TRP 51 12.04 +/- 3.92 9.519% * 0.0448% (0.05 0.02 0.02) = 0.017% HD3 LYS+ 113 - HN ILE 48 20.21 +/- 5.57 1.811% * 0.1922% (0.22 0.02 0.02) = 0.014% HG LEU 90 - HZ2 TRP 51 17.12 +/- 4.88 4.777% * 0.0526% (0.06 0.02 0.02) = 0.010% HG LEU 74 - HZ2 TRP 51 12.87 +/- 2.25 3.626% * 0.0297% (0.03 0.02 0.02) = 0.004% HD3 LYS+ 113 - HZ2 TRP 51 19.63 +/- 7.93 2.412% * 0.0222% (0.03 0.02 0.02) = 0.002% QB ALA 70 - HZ2 TRP 51 15.15 +/- 2.62 1.959% * 0.0198% (0.02 0.02 0.02) = 0.002% Distance limit 4.11 A violated in 6 structures by 1.15 A, kept. Peak 951 (8.23, 7.30, 114.60 ppm): 26 chemical-shift based assignments, quality = 0.937, support = 5.76, residual support = 55.8: * HN SER 49 - HN ILE 48 2.92 +/- 0.14 54.241% * 71.8362% (0.94 5.87 56.98) = 97.516% kept HN LEU 67 - HN ILE 48 8.25 +/- 1.68 3.704% * 17.5514% (0.73 1.87 15.26) = 1.627% kept HN GLY 58 - HN ILE 48 9.40 +/- 1.61 2.468% * 7.6378% (0.83 0.71 0.02) = 0.472% kept HN GLY 58 - HZ2 TRP 51 7.92 +/- 2.72 9.514% * 1.3387% (0.10 1.07 4.06) = 0.319% kept HN GLU- 45 - HN ILE 48 5.05 +/- 0.70 13.282% * 0.1464% (0.57 0.02 0.02) = 0.049% HN SER 49 - HZ2 TRP 51 9.86 +/- 2.27 4.353% * 0.0283% (0.11 0.02 0.02) = 0.003% HN VAL 105 - HN ILE 48 15.99 +/- 2.75 0.491% * 0.2071% (0.80 0.02 0.02) = 0.003% HN VAL 94 - HN ILE 48 16.82 +/- 2.43 0.349% * 0.2160% (0.83 0.02 0.02) = 0.002% HN MET 118 - HN ILE 48 18.59 +/- 3.34 0.295% * 0.1976% (0.76 0.02 0.02) = 0.001% HN ALA 11 - HN ILE 48 18.79 +/- 3.69 0.331% * 0.1673% (0.65 0.02 0.02) = 0.001% HN GLU- 12 - HN ILE 48 19.36 +/- 3.49 0.280% * 0.1569% (0.61 0.02 0.02) = 0.001% HN ASP- 115 - HN ILE 48 17.89 +/- 4.47 0.903% * 0.0399% (0.15 0.02 0.02) = 0.001% HN LYS+ 81 - HN ILE 48 22.39 +/- 3.84 0.163% * 0.1878% (0.73 0.02 0.02) = 0.001% HN VAL 105 - HZ2 TRP 51 15.47 +/- 4.18 1.242% * 0.0240% (0.09 0.02 0.02) = 0.001% HN GLU- 45 - HZ2 TRP 51 13.80 +/- 3.05 1.230% * 0.0169% (0.07 0.02 0.02) = 0.001% HN MET 118 - HZ2 TRP 51 18.67 +/- 6.16 0.866% * 0.0229% (0.09 0.02 0.02) = 0.000% HN LYS+ 117 - HN ILE 48 17.47 +/- 3.51 0.375% * 0.0512% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HZ2 TRP 51 13.78 +/- 2.81 0.807% * 0.0217% (0.08 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 18.19 +/- 2.99 0.329% * 0.0512% (0.20 0.02 0.02) = 0.000% HN VAL 94 - HZ2 TRP 51 17.24 +/- 3.31 0.635% * 0.0250% (0.10 0.02 0.02) = 0.000% HN ALA 11 - HZ2 TRP 51 15.79 +/- 4.49 0.612% * 0.0194% (0.07 0.02 0.02) = 0.000% HN GLU- 12 - HZ2 TRP 51 15.73 +/- 4.58 0.582% * 0.0182% (0.07 0.02 0.02) = 0.000% HN ASP- 115 - HZ2 TRP 51 17.41 +/- 7.11 1.381% * 0.0046% (0.02 0.02 0.02) = 0.000% HN LYS+ 117 - HZ2 TRP 51 17.49 +/- 5.91 0.885% * 0.0059% (0.02 0.02 0.02) = 0.000% HN LYS+ 81 - HZ2 TRP 51 21.79 +/- 4.04 0.233% * 0.0217% (0.08 0.02 0.02) = 0.000% HN THR 106 - HZ2 TRP 51 18.11 +/- 3.89 0.450% * 0.0059% (0.02 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.71, 7.30, 114.60 ppm): 28 chemical-shift based assignments, quality = 0.971, support = 6.83, residual support = 147.0: * QG2 ILE 48 - HN ILE 48 2.73 +/- 0.80 37.410% * 86.6866% (0.98 6.96 149.75) = 98.064% kept HG LEU 67 - HN ILE 48 7.53 +/- 2.43 5.814% * 5.6273% (0.61 0.73 15.26) = 0.989% kept QD1 ILE 68 - HN ILE 48 6.85 +/- 2.15 12.721% * 1.7795% (0.61 0.23 0.02) = 0.685% kept QD1 LEU 9 - HN ILE 48 13.81 +/- 3.88 1.594% * 3.6364% (0.41 0.70 0.02) = 0.175% kept HG LEU 74 - HN ILE 48 12.75 +/- 2.89 0.782% * 0.9344% (0.15 0.50 0.10) = 0.022% HG2 PRO 59 - HN ILE 48 10.23 +/- 2.73 2.552% * 0.1645% (0.65 0.02 0.02) = 0.013% QG2 VAL 40 - HN ILE 48 10.12 +/- 1.63 1.388% * 0.2123% (0.83 0.02 0.02) = 0.009% HB2 LEU 9 - HN ILE 48 17.17 +/- 4.57 1.338% * 0.1645% (0.65 0.02 0.02) = 0.007% QG2 ILE 101 - HN ILE 48 11.73 +/- 2.65 0.859% * 0.2347% (0.92 0.02 0.02) = 0.006% QD2 LEU 9 - HN ILE 48 14.52 +/- 4.20 1.269% * 0.1542% (0.61 0.02 0.02) = 0.006% HG3 LYS+ 66 - HN ILE 48 10.15 +/- 1.74 1.876% * 0.0707% (0.28 0.02 0.02) = 0.004% QG2 ILE 48 - HZ2 TRP 51 8.61 +/- 2.15 4.494% * 0.0288% (0.11 0.02 2.32) = 0.004% QD1 ILE 19 - HN ILE 48 9.30 +/- 1.88 2.573% * 0.0503% (0.20 0.02 0.02) = 0.004% QD1 ILE 68 - HZ2 TRP 51 9.85 +/- 2.79 5.908% * 0.0178% (0.07 0.02 0.02) = 0.003% QD1 LEU 9 - HZ2 TRP 51 12.42 +/- 4.02 4.743% * 0.0121% (0.05 0.02 0.02) = 0.002% HG12 ILE 19 - HN ILE 48 11.00 +/- 1.96 1.076% * 0.0344% (0.14 0.02 0.02) = 0.001% QD2 LEU 9 - HZ2 TRP 51 13.35 +/- 4.13 1.968% * 0.0178% (0.07 0.02 0.02) = 0.001% QG2 VAL 94 - HN ILE 48 12.17 +/- 1.82 0.817% * 0.0392% (0.15 0.02 0.02) = 0.001% HB2 LEU 9 - HZ2 TRP 51 15.13 +/- 4.27 1.435% * 0.0190% (0.07 0.02 0.02) = 0.001% HG2 PRO 59 - HZ2 TRP 51 10.73 +/- 3.56 1.376% * 0.0190% (0.07 0.02 0.02) = 0.001% QG2 ILE 101 - HZ2 TRP 51 11.01 +/- 2.54 0.917% * 0.0272% (0.11 0.02 0.02) = 0.001% QD1 ILE 19 - HZ2 TRP 51 11.18 +/- 2.71 2.691% * 0.0058% (0.02 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 51 13.96 +/- 3.41 0.813% * 0.0178% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 66 - HZ2 TRP 51 14.19 +/- 4.39 1.213% * 0.0082% (0.03 0.02 0.02) = 0.000% QG2 VAL 40 - HZ2 TRP 51 15.69 +/- 2.61 0.372% * 0.0246% (0.10 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 51 13.12 +/- 2.96 1.009% * 0.0040% (0.02 0.02 0.02) = 0.000% QG2 VAL 94 - HZ2 TRP 51 12.94 +/- 2.63 0.558% * 0.0045% (0.02 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 12.87 +/- 2.25 0.436% * 0.0043% (0.02 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.135, support = 6.28, residual support = 147.9: * O HA ILE 48 - HN ILE 48 2.67 +/- 0.14 61.616% * 85.3725% (0.14 10.0 6.35 149.75) = 98.536% kept HA VAL 62 - HN ILE 48 6.74 +/- 1.35 5.830% * 9.3629% (0.20 1.0 1.50 19.75) = 1.022% kept HB3 TRP 51 - HZ2 TRP 51 6.36 +/- 0.16 4.740% * 3.0024% (0.07 1.0 1.45 60.87) = 0.267% kept HA ILE 48 - HZ2 TRP 51 8.67 +/- 3.06 16.132% * 0.4239% (0.02 1.0 0.86 2.32) = 0.128% kept HB3 TRP 51 - HN ILE 48 9.02 +/- 2.50 3.868% * 0.3571% (0.57 1.0 0.02 2.32) = 0.026% HA THR 39 - HN ILE 48 12.09 +/- 2.13 1.060% * 0.4581% (0.73 1.0 0.02 0.02) = 0.009% HB2 SER 69 - HN ILE 48 11.96 +/- 2.27 1.112% * 0.3319% (0.53 1.0 0.02 0.02) = 0.007% HA ASN 89 - HN ILE 48 14.77 +/- 2.09 0.451% * 0.2176% (0.34 1.0 0.02 0.02) = 0.002% HA ASN 89 - HZ2 TRP 51 14.07 +/- 4.19 2.111% * 0.0252% (0.04 1.0 0.02 0.02) = 0.001% HB THR 79 - HN ILE 48 23.21 +/- 3.53 0.121% * 0.3071% (0.49 1.0 0.02 0.02) = 0.001% HA THR 39 - HZ2 TRP 51 18.79 +/- 4.38 0.590% * 0.0530% (0.08 1.0 0.02 0.02) = 0.001% HA VAL 62 - HZ2 TRP 51 13.68 +/- 3.40 1.893% * 0.0144% (0.02 1.0 0.02 0.02) = 0.001% HB2 SER 69 - HZ2 TRP 51 16.99 +/- 2.58 0.291% * 0.0384% (0.06 1.0 0.02 0.02) = 0.000% HB THR 79 - HZ2 TRP 51 22.36 +/- 3.94 0.185% * 0.0355% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.56 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 = 0.978, support = 5.52, residual support = 18.9: * HB VAL 47 - HN ILE 48 3.17 +/- 0.65 36.759% * 83.8945% (0.99 5.62 19.36) = 97.694% kept HG3 GLU- 56 - HN ILE 48 10.81 +/- 3.21 4.496% * 9.6933% (0.31 2.08 2.27) = 1.381% kept HB2 ASP- 28 - HN ILE 48 9.98 +/- 2.91 4.269% * 4.9657% (0.99 0.33 0.02) = 0.671% kept HA1 GLY 58 - HZ2 TRP 51 7.39 +/- 3.28 16.218% * 0.3727% (0.03 0.93 4.06) = 0.191% kept HG3 GLN 102 - HN ILE 48 13.42 +/- 3.25 1.829% * 0.2702% (0.90 0.02 0.02) = 0.016% HA1 GLY 58 - HN ILE 48 8.71 +/- 1.63 5.722% * 0.0689% (0.23 0.02 0.02) = 0.012% HB3 LEU 43 - HN ILE 48 7.23 +/- 1.49 4.305% * 0.0838% (0.28 0.02 0.02) = 0.011% HB2 ASP- 28 - HZ2 TRP 51 8.84 +/- 2.38 5.082% * 0.0346% (0.11 0.02 0.02) = 0.006% HB3 GLU- 75 - HN ILE 48 16.44 +/- 3.91 0.591% * 0.2394% (0.79 0.02 0.02) = 0.004% HG3 GLN 102 - HZ2 TRP 51 12.41 +/- 4.95 3.731% * 0.0313% (0.10 0.02 0.02) = 0.004% HG3 GLU- 56 - HZ2 TRP 51 8.48 +/- 3.02 9.988% * 0.0108% (0.04 0.02 0.31) = 0.003% HB VAL 47 - HZ2 TRP 51 10.98 +/- 3.11 2.552% * 0.0346% (0.11 0.02 4.64) = 0.003% HB3 LYS+ 78 - HN ILE 48 21.91 +/- 4.14 0.191% * 0.1949% (0.65 0.02 0.02) = 0.001% HG2 PRO 104 - HN ILE 48 14.87 +/- 2.05 0.584% * 0.0408% (0.14 0.02 0.02) = 0.001% HB3 GLU- 75 - HZ2 TRP 51 16.09 +/- 3.21 0.553% * 0.0277% (0.09 0.02 0.02) = 0.000% HB3 LEU 43 - HZ2 TRP 51 13.91 +/- 3.35 1.203% * 0.0097% (0.03 0.02 0.02) = 0.000% HG2 PRO 104 - HZ2 TRP 51 14.22 +/- 3.83 1.714% * 0.0047% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 78 - HZ2 TRP 51 21.12 +/- 3.66 0.213% * 0.0226% (0.07 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 955 (3.84, 7.30, 114.60 ppm): 20 chemical-shift based assignments, quality = 0.522, support = 6.24, residual support = 146.7: O HA ILE 48 - HN ILE 48 2.67 +/- 0.14 54.844% * 92.7824% (0.52 10.0 6.35 149.75) = 97.968% kept HA LYS+ 44 - HN ILE 48 5.35 +/- 1.45 16.709% * 5.8809% (0.55 1.0 1.21 0.15) = 1.892% kept HA ILE 48 - HZ2 TRP 51 8.67 +/- 3.06 14.976% * 0.4607% (0.06 1.0 0.86 2.32) = 0.133% kept HA ASN 89 - HN ILE 48 14.77 +/- 2.09 0.383% * 0.1580% (0.89 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN ILE 48 15.10 +/- 3.33 0.508% * 0.0933% (0.53 1.0 0.02 0.02) = 0.001% HD3 PRO 86 - HN ILE 48 16.65 +/- 2.29 0.280% * 0.1638% (0.92 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HZ2 TRP 51 14.85 +/- 5.17 4.213% * 0.0108% (0.06 1.0 0.02 0.02) = 0.001% HA ASN 89 - HZ2 TRP 51 14.07 +/- 4.19 1.931% * 0.0183% (0.10 1.0 0.02 0.02) = 0.001% HA VAL 13 - HN ILE 48 18.74 +/- 3.49 0.256% * 0.1148% (0.65 1.0 0.02 0.02) = 0.001% HA VAL 87 - HN ILE 48 17.67 +/- 3.18 0.304% * 0.0729% (0.41 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HN ILE 48 19.43 +/- 2.84 0.202% * 0.0864% (0.49 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HN ILE 48 17.80 +/- 3.87 0.279% * 0.0548% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 13 - HZ2 TRP 51 15.18 +/- 5.85 0.972% * 0.0133% (0.07 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HZ2 TRP 51 16.02 +/- 4.57 0.609% * 0.0190% (0.11 1.0 0.02 0.02) = 0.000% HB2 SER 85 - HN ILE 48 17.45 +/- 3.46 0.314% * 0.0311% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HZ2 TRP 51 13.69 +/- 3.35 0.685% * 0.0112% (0.06 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HZ2 TRP 51 17.26 +/- 6.85 0.876% * 0.0063% (0.04 1.0 0.02 0.02) = 0.000% HA VAL 87 - HZ2 TRP 51 17.38 +/- 5.18 0.653% * 0.0084% (0.05 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HZ2 TRP 51 18.98 +/- 3.96 0.388% * 0.0100% (0.06 1.0 0.02 0.02) = 0.000% HB2 SER 85 - HZ2 TRP 51 16.69 +/- 4.79 0.618% * 0.0036% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.00 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 = 0.669, support = 4.82, residual support = 19.3: * QG2 VAL 47 - HN ILE 48 3.49 +/- 0.79 26.366% * 69.4514% (0.87 4.49 19.36) = 70.553% kept QG1 VAL 47 - HN ILE 48 2.94 +/- 0.98 36.507% * 20.2890% (0.20 5.75 19.36) = 28.538% kept QD1 LEU 67 - HN ILE 48 6.11 +/- 1.84 6.229% * 2.0073% (0.15 0.73 15.26) = 0.482% kept QG2 VAL 47 - HZ2 TRP 51 8.88 +/- 3.20 5.377% * 1.1799% (0.10 0.66 4.64) = 0.244% kept HG LEU 74 - HN ILE 48 12.75 +/- 2.89 0.657% * 4.3203% (0.49 0.50 0.10) = 0.109% kept QG2 ILE 100 - HN ILE 48 10.51 +/- 3.04 1.449% * 0.2977% (0.83 0.02 0.02) = 0.017% QG1 VAL 40 - HN ILE 48 10.47 +/- 1.55 1.023% * 0.3291% (0.92 0.02 0.02) = 0.013% QD1 LEU 90 - HN ILE 48 14.49 +/- 3.07 0.702% * 0.2854% (0.80 0.02 0.02) = 0.008% QG2 ILE 100 - HZ2 TRP 51 9.91 +/- 2.51 5.334% * 0.0345% (0.10 0.02 0.02) = 0.007% QG2 VAL 105 - HN ILE 48 13.42 +/- 2.74 1.754% * 0.0794% (0.22 0.02 0.02) = 0.005% QG2 VAL 122 - HN ILE 48 18.31 +/- 5.05 0.265% * 0.3557% (1.00 0.02 0.02) = 0.004% HB ILE 101 - HN ILE 48 13.89 +/- 2.72 0.591% * 0.1465% (0.41 0.02 0.02) = 0.003% QD1 LEU 90 - HZ2 TRP 51 13.69 +/- 4.36 2.577% * 0.0330% (0.09 0.02 0.02) = 0.003% QG1 VAL 122 - HN ILE 48 18.01 +/- 5.12 0.329% * 0.2588% (0.73 0.02 0.02) = 0.003% QG2 VAL 125 - HN ILE 48 20.19 +/- 6.25 0.166% * 0.3197% (0.90 0.02 0.02) = 0.002% QG1 VAL 80 - HN ILE 48 17.58 +/- 3.52 0.229% * 0.2018% (0.57 0.02 0.02) = 0.002% QG1 VAL 47 - HZ2 TRP 51 9.31 +/- 2.94 3.097% * 0.0082% (0.02 0.02 4.64) = 0.001% QG1 VAL 122 - HZ2 TRP 51 18.99 +/- 4.89 0.671% * 0.0300% (0.08 0.02 0.02) = 0.001% QG2 VAL 105 - HZ2 TRP 51 13.06 +/- 3.79 1.969% * 0.0092% (0.03 0.02 0.02) = 0.001% QG2 VAL 122 - HZ2 TRP 51 19.16 +/- 4.61 0.407% * 0.0412% (0.12 0.02 0.02) = 0.001% HB ILE 101 - HZ2 TRP 51 12.88 +/- 3.20 0.796% * 0.0170% (0.05 0.02 0.02) = 0.001% HG LEU 74 - HZ2 TRP 51 12.87 +/- 2.25 0.618% * 0.0200% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 48 19.65 +/- 4.39 0.125% * 0.0991% (0.28 0.02 0.02) = 0.000% QG1 VAL 40 - HZ2 TRP 51 15.78 +/- 2.20 0.264% * 0.0381% (0.11 0.02 0.02) = 0.000% QD1 LEU 67 - HZ2 TRP 51 11.62 +/- 3.09 1.207% * 0.0064% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 48 19.82 +/- 4.48 0.123% * 0.0624% (0.17 0.02 0.02) = 0.000% QG1 VAL 80 - HZ2 TRP 51 17.58 +/- 2.76 0.273% * 0.0234% (0.07 0.02 0.02) = 0.000% QG2 VAL 125 - HZ2 TRP 51 21.36 +/- 5.47 0.171% * 0.0370% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HZ2 TRP 51 19.51 +/- 6.59 0.363% * 0.0115% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 117 - HZ2 TRP 51 19.88 +/- 6.53 0.362% * 0.0072% (0.02 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 957 (8.11, 8.11, 114.03 ppm): 1 diagonal assignment: HN GLY 2 - HN GLY 2 (1.00) kept Reference assignment not found: HN HIS+ 3 - HN GLY 2 Peak 958 (4.36, 8.11, 114.03 ppm): 15 chemical-shift based assignments, quality = 0.999, support = 0.997, residual support = 1.74: * O HA MET 1 - HN GLY 2 2.55 +/- 0.36 74.485% * 96.2128% (1.00 10.0 1.00 1.74) = 99.575% kept HA HIS+ 3 - HN GLY 2 5.03 +/- 0.60 13.722% * 2.1064% (0.92 1.0 0.24 0.02) = 0.402% kept HB3 HIS+ 4 - HN GLY 2 7.91 +/- 1.40 3.493% * 0.1607% (0.84 1.0 0.02 0.02) = 0.008% HA LYS+ 117 - HN GLY 2 26.13 +/- 7.44 1.822% * 0.1886% (0.98 1.0 0.02 0.02) = 0.005% HA THR 38 - HN GLY 2 22.57 +/- 7.91 1.152% * 0.1245% (0.65 1.0 0.02 0.02) = 0.002% HA2 GLY 26 - HN GLY 2 19.68 +/- 7.45 0.720% * 0.1776% (0.92 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HN GLY 2 19.82 +/- 7.49 0.622% * 0.1886% (0.98 1.0 0.02 0.02) = 0.002% HA ASN 57 - HN GLY 2 20.84 +/- 8.60 0.932% * 0.0791% (0.41 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN GLY 2 22.15 +/- 5.43 0.344% * 0.1915% (1.00 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLY 2 21.45 +/- 6.21 0.333% * 0.1523% (0.79 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN GLY 2 19.49 +/- 9.85 1.117% * 0.0428% (0.22 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN GLY 2 24.22 +/- 8.27 0.412% * 0.0863% (0.45 1.0 0.02 0.02) = 0.000% HB THR 61 - HN GLY 2 21.33 +/- 7.70 0.294% * 0.1012% (0.53 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLY 2 20.95 +/- 6.62 0.287% * 0.1012% (0.53 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLY 2 22.74 +/- 6.26 0.264% * 0.0863% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 959 (2.42, 8.11, 114.03 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 0.748, residual support = 1.74: * HB2 MET 1 - HN GLY 2 4.37 +/- 0.34 85.616% * 94.6748% (1.00 0.75 1.74) = 99.688% kept HG2 GLU- 45 - HN GLY 2 20.87 +/- 7.92 5.026% * 2.1900% (0.87 0.02 0.02) = 0.135% kept HA1 GLY 58 - HN GLY 2 19.89 +/- 7.85 4.283% * 1.9063% (0.76 0.02 0.02) = 0.100% kept HG3 GLU- 45 - HN GLY 2 20.62 +/- 7.73 5.075% * 1.2289% (0.49 0.02 0.02) = 0.077% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 960 (2.89, 7.63, 113.99 ppm): 3 chemical-shift based assignments, quality = 0.635, support = 2.76, residual support = 23.6: HA1 GLY 58 - HD21 ASN 57 3.43 +/- 0.39 76.988% * 98.8279% (0.63 2.77 23.65) = 99.835% kept HB2 HIS+ 98 - HD21 ASN 57 14.17 +/- 5.77 10.465% * 1.0151% (0.90 0.02 0.02) = 0.139% kept HE3 LYS+ 60 - HD21 ASN 57 9.49 +/- 2.65 12.547% * 0.1570% (0.14 0.02 0.02) = 0.026% Distance limit 4.11 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 = 6.2: * O T HD22 ASN 57 - HD21 ASN 57 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.0 10.00 1.00 6.20) = 100.000% kept Distance limit 2.75 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 = 0.636, support = 2.76, residual support = 23.6: HA1 GLY 58 - HD22 ASN 57 4.18 +/- 0.53 60.684% * 98.4060% (0.64 2.77 23.65) = 99.647% kept HB2 HIS+ 98 - HD22 ASN 57 14.61 +/- 5.80 12.771% * 0.9541% (0.85 0.02 0.02) = 0.203% kept HE3 LYS+ 60 - HD22 ASN 57 9.23 +/- 3.18 21.013% * 0.3526% (0.31 0.02 0.02) = 0.124% kept HG3 MET 97 - HD22 ASN 57 16.39 +/- 5.69 5.532% * 0.2874% (0.26 0.02 0.02) = 0.027% Distance limit 4.37 A violated in 0 structures by 0.05 A, kept. Peak 965 (7.62, 6.97, 113.99 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 1.0, residual support = 6.2: * O T HD21 ASN 57 - HD22 ASN 57 1.73 +/- 0.00 86.635% * 99.8327% (1.00 10.0 10.00 1.00 6.20) = 99.989% kept HN ASP- 25 - HD22 ASN 57 12.27 +/- 4.00 13.234% * 0.0727% (0.73 1.0 1.00 0.02 0.02) = 0.011% HE22 GLN 16 - HD22 ASN 57 18.28 +/- 4.39 0.131% * 0.0946% (0.94 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 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): 1 diagonal assignment: * HD21 ASN 15 - HD21 ASN 15 (0.90) kept Peak 977 (4.78, 7.59, 112.73 ppm): 8 chemical-shift based assignments, quality = 0.975, support = 3.35, residual support = 20.8: * HA ASN 15 - HD21 ASN 15 3.73 +/- 0.54 68.569% * 97.8863% (0.98 3.36 20.80) = 99.889% kept HA LYS+ 113 - HD21 ASN 15 20.65 +/- 6.57 3.964% * 0.5071% (0.85 0.02 0.02) = 0.030% HA ASP- 115 - HD21 ASN 15 20.57 +/- 5.71 2.915% * 0.5794% (0.97 0.02 0.02) = 0.025% HA ASN 89 - HD21 ASN 15 13.58 +/- 4.12 9.402% * 0.1516% (0.25 0.02 0.02) = 0.021% HA PRO 116 - HD21 ASN 15 19.49 +/- 5.12 1.978% * 0.5794% (0.97 0.02 0.02) = 0.017% HA MET 118 - HD21 ASN 15 20.83 +/- 6.75 8.741% * 0.0902% (0.15 0.02 0.02) = 0.012% HA HIS+ 5 - HD21 ASN 15 17.23 +/- 6.61 3.426% * 0.0902% (0.15 0.02 0.02) = 0.005% HA VAL 40 - HD21 ASN 15 17.96 +/- 3.58 1.005% * 0.1157% (0.19 0.02 0.02) = 0.002% Distance limit 4.88 A violated in 0 structures by 0.01 A, kept. Peak 978 (6.89, 7.59, 112.73 ppm): 3 chemical-shift based assignments, quality = 0.849, support = 2.0, residual support = 20.8: * O HD22 ASN 15 - HD21 ASN 15 1.73 +/- 0.00 97.773% * 99.7871% (0.85 10.0 2.00 20.80) = 99.998% kept HD21 ASN 119 - HD21 ASN 15 21.31 +/- 7.53 1.200% * 0.0999% (0.85 1.0 0.02 0.02) = 0.001% QD PHE 21 - HD21 ASN 15 11.82 +/- 4.24 1.027% * 0.1129% (0.96 1.0 0.02 0.02) = 0.001% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.75, 7.59, 112.73 ppm): 7 chemical-shift based assignments, quality = 0.403, support = 2.28, residual support = 20.8: * O HB3 ASN 15 - HD21 ASN 15 3.05 +/- 0.59 75.258% * 96.5183% (0.40 10.0 2.29 20.80) = 99.785% kept HA1 GLY 58 - HD21 ASN 15 16.38 +/- 6.56 4.795% * 2.6360% (0.92 1.0 0.24 0.02) = 0.174% kept HE3 LYS+ 20 - HD21 ASN 15 12.81 +/- 4.70 5.039% * 0.2266% (0.94 1.0 0.02 0.02) = 0.016% HB3 PHE 21 - HD21 ASN 15 13.37 +/- 5.13 4.502% * 0.1880% (0.78 1.0 0.02 0.02) = 0.012% HB3 HIS+ 6 - HD21 ASN 15 16.90 +/- 6.29 7.839% * 0.0585% (0.24 1.0 0.02 0.02) = 0.006% HB2 HIS+ 5 - HD21 ASN 15 17.57 +/- 7.11 1.886% * 0.2301% (0.96 1.0 0.02 0.02) = 0.006% HB3 ASP- 115 - HD21 ASN 15 20.33 +/- 5.49 0.680% * 0.1424% (0.59 1.0 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 980 (6.89, 6.90, 112.68 ppm): 1 diagonal assignment: * HD22 ASN 15 - HD22 ASN 15 (0.94) kept Peak 981 (7.58, 6.90, 112.68 ppm): 5 chemical-shift based assignments, quality = 0.886, support = 2.0, residual support = 20.8: * O T HD21 ASN 15 - HD22 ASN 15 1.73 +/- 0.00 97.327% * 99.1323% (0.89 10.0 10.00 2.00 20.80) = 99.994% kept T HD22 ASN 119 - HD22 ASN 15 22.07 +/- 7.62 0.703% * 0.6704% (0.60 1.0 10.00 0.02 0.02) = 0.005% HN ASP- 25 - HD22 ASN 15 15.05 +/- 8.38 1.666% * 0.0219% (0.20 1.0 1.00 0.02 0.02) = 0.000% HN LYS+ 78 - HD22 ASN 15 20.24 +/- 6.13 0.205% * 0.1083% (0.97 1.0 1.00 0.02 0.02) = 0.000% HN VAL 65 - HD22 ASN 15 20.31 +/- 4.44 0.100% * 0.0670% (0.60 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 982 (2.79, 6.90, 112.68 ppm): 8 chemical-shift based assignments, quality = 0.408, support = 2.28, residual support = 20.7: * O HB3 ASN 15 - HD22 ASN 15 3.66 +/- 0.55 78.712% * 91.7990% (0.41 10.0 2.28 20.80) = 99.643% kept HA1 GLY 58 - HD22 ASN 15 16.92 +/- 6.90 3.743% * 3.3484% (0.88 1.0 0.34 0.02) = 0.173% kept HB3 ASN 89 - HD22 ASN 15 14.39 +/- 5.13 2.676% * 4.0835% (0.99 1.0 0.37 0.02) = 0.151% kept HB2 ASN 119 - HD22 ASN 15 20.90 +/- 7.10 4.743% * 0.2155% (0.95 1.0 0.02 0.02) = 0.014% HA2 GLY 58 - HD22 ASN 15 17.60 +/- 6.70 3.545% * 0.1445% (0.64 1.0 0.02 0.02) = 0.007% HE3 LYS+ 32 - HD22 ASN 15 14.67 +/- 3.87 3.628% * 0.1175% (0.52 1.0 0.02 0.02) = 0.006% HB3 ASN 57 - HD22 ASN 15 18.91 +/- 7.15 1.644% * 0.2155% (0.95 1.0 0.02 0.02) = 0.005% HE3 LYS+ 111 - HD22 ASN 15 21.79 +/- 6.43 1.308% * 0.0762% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 983 (4.77, 6.90, 112.68 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 3.34, residual support = 20.7: * HA ASN 15 - HD22 ASN 15 4.34 +/- 0.59 68.391% * 93.2958% (0.83 3.36 20.80) = 99.513% kept HA ASN 89 - HD22 ASN 15 13.93 +/- 4.14 5.104% * 4.3819% (0.26 0.49 0.02) = 0.349% kept HA MET 118 - HD22 ASN 15 20.94 +/- 6.91 10.325% * 0.2498% (0.37 0.02 0.02) = 0.040% HA ASP- 115 - HD22 ASN 15 20.63 +/- 5.89 2.624% * 0.6144% (0.91 0.02 0.02) = 0.025% HA PRO 116 - HD22 ASN 15 19.53 +/- 5.51 2.857% * 0.5330% (0.79 0.02 0.02) = 0.024% HA HIS+ 5 - HD22 ASN 15 17.32 +/- 6.83 5.770% * 0.2498% (0.37 0.02 0.02) = 0.022% HA LYS+ 113 - HD22 ASN 15 20.76 +/- 6.76 3.399% * 0.3768% (0.56 0.02 0.02) = 0.020% HA VAL 40 - HD22 ASN 15 18.45 +/- 3.53 1.531% * 0.2984% (0.44 0.02 0.02) = 0.007% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 984 (4.65, 6.90, 112.68 ppm): 5 chemical-shift based assignments, quality = 0.5, support = 0.388, residual support = 0.02: HA ASN 89 - HD22 ASN 15 13.93 +/- 4.14 21.719% * 77.8274% (0.40 0.49 0.02) = 77.868% kept HA LYS+ 20 - HD22 ASN 15 11.85 +/- 4.08 30.602% * 7.7878% (0.99 0.02 0.02) = 10.979% kept HA ASP- 36 - HD22 ASN 15 18.75 +/- 4.69 18.501% * 5.9649% (0.76 0.02 0.02) = 5.084% kept HA LYS+ 120 - HD22 ASN 15 21.17 +/- 7.20 16.773% * 6.2498% (0.79 0.02 0.02) = 4.829% kept HA TYR 83 - HD22 ASN 15 18.02 +/- 5.78 12.405% * 2.1701% (0.27 0.02 0.02) = 1.240% kept Distance limit 5.50 A violated in 15 structures by 3.39 A, eliminated. Peak unassigned. Peak 985 (4.90, 6.90, 112.68 ppm): 6 chemical-shift based assignments, quality = 0.321, support = 0.305, residual support = 0.02: HA ASN 89 - HD22 ASN 15 13.93 +/- 4.14 16.359% * 61.0856% (0.16 0.49 0.02) = 60.280% kept HA ALA 33 - HD22 ASN 15 13.30 +/- 3.38 19.391% * 10.8083% (0.68 0.02 0.02) = 12.642% kept HA GLN 102 - HD22 ASN 15 14.15 +/- 4.14 16.968% * 10.8083% (0.68 0.02 0.02) = 11.063% kept HA HIS+ 98 - HD22 ASN 15 15.58 +/- 6.22 18.148% * 8.2784% (0.52 0.02 0.02) = 9.063% kept HA ILE 19 - HD22 ASN 15 11.63 +/- 2.11 20.352% * 3.1139% (0.20 0.02 0.02) = 3.823% kept HA SER 69 - HD22 ASN 15 16.37 +/- 3.31 8.782% * 5.9054% (0.37 0.02 0.02) = 3.128% kept Distance limit 5.50 A violated in 18 structures by 3.19 A, eliminated. Peak unassigned. Peak 986 (8.23, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 987 (4.02, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (2.78, 7.64, 112.59 ppm): 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): 8 chemical-shift based assignments, quality = 0.922, support = 2.53, residual support = 10.3: * O HB2 ASN 119 - HD22 ASN 119 3.22 +/- 0.62 89.573% * 99.4725% (0.92 10.0 2.53 10.32) = 99.993% kept HB3 ASN 15 - HD22 ASN 119 20.79 +/- 7.02 5.884% * 0.0368% (0.34 1.0 0.02 0.02) = 0.002% HB3 ASN 89 - HD22 ASN 119 14.92 +/- 2.65 1.451% * 0.1075% (1.00 1.0 0.02 0.02) = 0.002% HB3 ASN 57 - HD22 ASN 119 25.27 +/- 6.21 0.637% * 0.0995% (0.92 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HD22 ASN 119 21.56 +/- 6.02 0.796% * 0.0654% (0.61 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HD22 ASN 119 22.76 +/- 5.39 0.419% * 0.0958% (0.89 1.0 0.02 0.02) = 0.000% HE3 LYS+ 111 - HD22 ASN 119 20.08 +/- 5.28 0.875% * 0.0443% (0.41 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HD22 ASN 119 23.27 +/- 5.29 0.365% * 0.0782% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 993 (6.88, 7.57, 112.23 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 2.38, residual support = 10.3: O HD21 ASN 119 - HD22 ASN 119 1.73 +/- 0.00 99.026% * 99.8178% (1.00 10.0 2.38 10.32) = 99.999% kept HD22 ASN 15 - HD22 ASN 119 22.07 +/- 7.62 0.715% * 0.0607% (0.61 1.0 0.02 0.02) = 0.000% QD PHE 21 - HD22 ASN 119 16.73 +/- 3.11 0.161% * 0.0965% (0.96 1.0 0.02 0.02) = 0.000% HZ PHE 21 - HD22 ASN 119 19.70 +/- 3.84 0.098% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 994 (7.57, 7.57, 112.23 ppm): 1 diagonal assignment: * HD22 ASN 119 - HD22 ASN 119 (1.00) kept Peak 995 (4.68, 7.57, 112.23 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 1.01, residual support = 9.21: * HA ASN 119 - HD22 ASN 119 4.37 +/- 0.43 61.420% * 72.8539% (1.00 0.99 10.32) = 88.841% kept HA LYS+ 120 - HD22 ASN 119 6.62 +/- 1.07 24.686% * 22.2017% (0.25 1.21 0.38) = 10.881% kept HA TYR 83 - HD22 ASN 119 14.93 +/- 5.59 5.867% * 1.1280% (0.76 0.02 0.02) = 0.131% kept HA GLN 16 - HD22 ASN 119 20.34 +/- 6.46 2.965% * 1.4245% (0.96 0.02 0.02) = 0.084% HA THR 61 - HD22 ASN 119 22.93 +/- 4.88 0.819% * 1.4468% (0.98 0.02 0.02) = 0.024% HA ASN 89 - HD22 ASN 119 15.30 +/- 2.68 1.951% * 0.5347% (0.36 0.02 0.02) = 0.021% HA ASP- 36 - HD22 ASN 119 25.26 +/- 8.33 2.293% * 0.4104% (0.28 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (7.59, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.96, support = 4.51, residual support = 14.4: * T HN LYS+ 78 - HN SER 77 2.95 +/- 0.84 90.710% * 99.7836% (0.96 10.00 4.51 14.44) = 99.995% kept HD22 ASN 119 - HN SER 77 17.46 +/- 5.95 5.907% * 0.0353% (0.34 1.00 0.02 0.02) = 0.002% HD21 ASN 15 - HN SER 77 18.23 +/- 5.83 1.476% * 0.1034% (1.00 1.00 0.02 0.02) = 0.002% HN VAL 65 - HN SER 77 20.48 +/- 6.00 1.057% * 0.0353% (0.34 1.00 0.02 0.02) = 0.000% HN ASP- 25 - HN SER 77 19.97 +/- 4.41 0.851% * 0.0425% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.03 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 = 0.886, support = 2.93, residual support = 5.02: O HA SER 77 - HN SER 77 2.52 +/- 0.19 62.646% * 63.2299% (0.86 10.0 3.33 6.05) = 82.554% kept * O HA ASN 76 - HN SER 77 3.58 +/- 0.09 22.955% * 36.4467% (1.00 10.0 1.00 0.17) = 17.436% kept HA CYS 123 - HN SER 77 14.67 +/- 6.52 3.021% * 0.0690% (0.94 1.0 0.02 0.02) = 0.004% HA VAL 73 - HN SER 77 8.63 +/- 1.51 2.830% * 0.0353% (0.48 1.0 0.02 0.02) = 0.002% HA ILE 100 - HN SER 77 10.04 +/- 2.96 3.620% * 0.0162% (0.22 1.0 0.02 0.02) = 0.001% HA ILE 101 - HN SER 77 8.90 +/- 1.86 2.651% * 0.0144% (0.20 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN SER 77 13.26 +/- 1.98 0.521% * 0.0450% (0.61 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN SER 77 13.22 +/- 2.53 0.787% * 0.0274% (0.37 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN SER 77 14.97 +/- 2.09 0.427% * 0.0203% (0.28 1.0 0.02 0.02) = 0.000% HB THR 46 - HN SER 77 21.17 +/- 4.38 0.220% * 0.0355% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 77 21.28 +/- 4.55 0.148% * 0.0355% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 77 18.85 +/- 2.30 0.175% * 0.0249% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 999 (2.83, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.805, support = 0.02, residual support = 0.02: HB3 ASN 119 - HN SER 77 16.41 +/- 5.61 31.474% * 28.3232% (0.89 0.02 0.02) = 42.251% kept HA1 GLY 58 - HN SER 77 18.62 +/- 4.18 22.106% * 25.9201% (0.82 0.02 0.02) = 27.157% kept HB3 HIS+ 3 - HN SER 77 24.16 +/- 5.36 12.459% * 30.4783% (0.96 0.02 0.02) = 17.997% kept HE3 LYS+ 111 - HN SER 77 21.55 +/- 4.96 18.477% * 9.7475% (0.31 0.02 0.02) = 8.536% kept HE3 LYS+ 32 - HN SER 77 20.47 +/- 3.35 15.485% * 5.5309% (0.17 0.02 0.02) = 4.059% kept Distance limit 4.38 A violated in 20 structures by 8.21 A, eliminated. Peak unassigned. Peak 1000 (3.91, 8.15, 110.39 ppm): 13 chemical-shift based assignments, quality = 0.798, support = 2.3, residual support = 6.05: * O HB2 SER 77 - HN SER 77 3.38 +/- 0.56 37.325% * 64.4296% (1.00 10.0 1.78 6.05) = 61.348% kept O HB3 SER 77 - HN SER 77 3.18 +/- 0.65 43.044% * 35.1833% (0.48 10.0 3.13 6.05) = 38.633% kept HA THR 96 - HN SER 77 12.51 +/- 3.69 2.811% * 0.0716% (0.99 1.0 0.02 0.02) = 0.005% HA LEU 74 - HN SER 77 7.20 +/- 0.76 4.856% * 0.0352% (0.48 1.0 0.02 0.02) = 0.004% HB THR 96 - HN SER 77 13.28 +/- 4.21 3.338% * 0.0409% (0.56 1.0 0.02 0.02) = 0.003% HB3 CYS 121 - HN SER 77 14.43 +/- 6.31 2.193% * 0.0271% (0.37 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN SER 77 13.26 +/- 1.98 0.845% * 0.0683% (0.94 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN SER 77 15.07 +/- 6.55 2.687% * 0.0201% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN SER 77 19.32 +/- 3.84 0.288% * 0.0604% (0.83 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 77 13.20 +/- 2.17 0.910% * 0.0180% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 125 - HN SER 77 16.65 +/- 6.49 0.917% * 0.0112% (0.15 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN SER 77 19.06 +/- 4.26 0.335% * 0.0199% (0.27 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 77 16.97 +/- 3.59 0.451% * 0.0143% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.816, support = 0.02, residual support = 0.02: HA ASN 89 - HN SER 77 13.26 +/- 1.98 20.702% * 19.2073% (0.99 0.02 0.02) = 28.621% kept HA VAL 105 - HN SER 77 12.97 +/- 3.27 20.179% * 16.7300% (0.86 0.02 0.02) = 24.299% kept HA ALA 70 - HN SER 77 15.63 +/- 2.45 12.963% * 19.2440% (0.99 0.02 0.02) = 17.956% kept HB THR 106 - HN SER 77 13.76 +/- 4.52 21.068% * 7.2386% (0.37 0.02 0.02) = 10.977% kept HA LYS+ 44 - HN SER 77 19.32 +/- 3.84 9.008% * 13.2810% (0.69 0.02 0.02) = 8.611% kept HA THR 46 - HN SER 77 21.52 +/- 4.10 5.698% * 11.6981% (0.60 0.02 0.02) = 4.798% kept HA LYS+ 63 - HN SER 77 23.00 +/- 5.00 5.410% * 7.2386% (0.37 0.02 0.02) = 2.819% kept HA ARG+ 53 - HN SER 77 24.04 +/- 4.14 4.972% * 5.3625% (0.28 0.02 0.02) = 1.919% kept Distance limit 4.70 A violated in 19 structures by 4.91 A, eliminated. Peak unassigned. Peak 1002 (2.38, 8.15, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 2.85, residual support = 14.4: HB2 LYS+ 78 - HN SER 77 4.81 +/- 0.58 69.931% * 98.7853% (0.94 2.85 14.44) = 99.860% kept HB3 ASP- 28 - HN SER 77 15.84 +/- 4.15 9.905% * 0.5601% (0.76 0.02 0.02) = 0.080% HB2 CYS 121 - HN SER 77 14.70 +/- 6.08 17.492% * 0.1632% (0.22 0.02 0.02) = 0.041% HA1 GLY 58 - HN SER 77 18.62 +/- 4.18 2.671% * 0.4914% (0.67 0.02 0.02) = 0.019% Distance limit 5.03 A violated in 0 structures by 0.13 A, kept. Peak 1003 (2.17, 8.15, 110.39 ppm): 11 chemical-shift based assignments, quality = 0.489, support = 2.64, residual support = 13.0: HB3 LYS+ 78 - HN SER 77 5.15 +/- 1.15 29.791% * 83.4195% (0.48 2.91 14.44) = 89.917% kept HB3 GLU- 75 - HN SER 77 4.94 +/- 0.71 31.076% * 6.5200% (0.46 0.24 0.02) = 7.331% kept HB2 ASP- 82 - HN SER 77 7.99 +/- 1.86 12.780% * 4.6540% (0.76 0.10 0.02) = 2.152% kept HG2 GLN 102 - HN SER 77 11.33 +/- 3.62 7.485% * 0.9436% (0.80 0.02 0.02) = 0.256% kept HG2 PRO 104 - HN SER 77 11.68 +/- 2.26 2.772% * 1.1680% (0.99 0.02 0.02) = 0.117% kept HB3 PRO 104 - HN SER 77 12.39 +/- 2.20 2.351% * 0.6672% (0.56 0.02 0.02) = 0.057% HG3 GLN 102 - HN SER 77 11.60 +/- 3.17 4.813% * 0.2938% (0.25 0.02 0.02) = 0.051% HG3 GLN 16 - HN SER 77 17.38 +/- 3.92 1.005% * 1.1373% (0.96 0.02 0.02) = 0.041% HG2 GLN 16 - HN SER 77 17.08 +/- 4.08 1.243% * 0.7147% (0.60 0.02 0.02) = 0.032% HG2 MET 126 - HN SER 77 17.55 +/- 7.46 5.398% * 0.1595% (0.13 0.02 0.02) = 0.031% HA1 GLY 58 - HN SER 77 18.62 +/- 4.18 1.286% * 0.3224% (0.27 0.02 0.02) = 0.015% Distance limit 5.18 A violated in 0 structures by 0.01 A, kept. Peak 1004 (6.64, 7.37, 110.14 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 1.15, residual support = 29.8: O HE21 GLN 102 - HE22 GLN 102 1.73 +/- 0.00 99.742% * 99.8257% (0.96 10.0 1.15 29.80) = 100.000% kept HE21 GLN 102 - HE ARG+ 53 17.94 +/- 5.68 0.258% * 0.1743% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1005 (2.23, 7.37, 110.14 ppm): 26 chemical-shift based assignments, quality = 0.816, support = 0.645, residual support = 5.56: HB3 PRO 52 - HE ARG+ 53 4.64 +/- 1.55 20.637% * 26.9584% (0.90 0.78 6.75) = 67.341% kept HG3 GLU- 18 - HE22 GLN 102 11.46 +/- 4.30 5.134% * 12.5898% (0.64 0.51 0.28) = 7.824% kept HG3 GLU- 75 - HE22 GLN 102 11.22 +/- 2.87 3.355% * 15.8791% (0.99 0.41 0.13) = 6.449% kept HG3 GLU- 54 - HE ARG+ 53 8.03 +/- 1.74 9.358% * 3.0561% (0.14 0.58 27.73) = 3.462% kept HG2 GLU- 56 - HE22 GLN 102 15.78 +/- 6.01 6.645% * 4.1034% (0.89 0.12 0.02) = 3.301% kept HG3 MET 126 - HE22 GLN 102 21.06 +/- 9.56 7.206% * 3.2693% (0.37 0.23 0.50) = 2.852% kept HG2 GLU- 56 - HE ARG+ 53 10.85 +/- 2.49 2.600% * 8.2271% (0.90 0.24 0.02) = 2.589% kept HB2 GLU- 50 - HE ARG+ 53 10.56 +/- 1.43 1.660% * 10.8685% (0.57 0.50 0.42) = 2.184% kept HA1 GLY 58 - HE22 GLN 102 12.65 +/- 4.57 2.613% * 6.0287% (0.38 0.40 0.02) = 1.907% kept HG3 MET 118 - HE ARG+ 53 24.21 +/- 7.23 6.554% * 0.6194% (0.80 0.02 0.02) = 0.491% kept HB2 GLU- 50 - HE22 GLN 102 13.38 +/- 4.84 6.429% * 0.4357% (0.56 0.02 0.02) = 0.339% kept HA1 GLY 58 - HE ARG+ 53 10.99 +/- 2.07 1.817% * 1.1272% (0.39 0.08 0.02) = 0.248% kept HG3 MET 126 - HE ARG+ 53 28.03 +/-11.90 5.299% * 0.2903% (0.38 0.02 0.02) = 0.186% kept HG3 GLU- 10 - HE ARG+ 53 21.29 +/- 6.99 1.999% * 0.7140% (0.92 0.02 0.02) = 0.173% kept HG3 GLU- 109 - HE22 GLN 102 15.11 +/- 4.62 3.378% * 0.3451% (0.45 0.02 0.02) = 0.141% kept HG3 GLU- 54 - HE22 GLN 102 15.34 +/- 7.57 8.825% * 0.1042% (0.13 0.02 0.02) = 0.111% kept HB VAL 80 - HE22 GLN 102 14.83 +/- 2.91 1.546% * 0.4049% (0.52 0.02 0.02) = 0.076% HG3 MET 118 - HE22 GLN 102 16.12 +/- 4.70 0.925% * 0.6163% (0.80 0.02 0.02) = 0.069% HG3 GLU- 10 - HE22 GLN 102 19.66 +/- 5.68 0.547% * 0.7105% (0.92 0.02 0.02) = 0.047% HB3 PRO 52 - HE22 GLN 102 17.88 +/- 5.65 0.514% * 0.6902% (0.89 0.02 0.02) = 0.043% HG3 GLU- 107 - HE22 GLN 102 15.21 +/- 2.37 0.742% * 0.4668% (0.60 0.02 0.02) = 0.042% HG3 GLU- 109 - HE ARG+ 53 25.99 +/- 7.27 0.948% * 0.3468% (0.45 0.02 0.02) = 0.040% HG3 GLU- 18 - HE ARG+ 53 19.86 +/- 3.84 0.578% * 0.5004% (0.65 0.02 0.02) = 0.035% HG3 GLU- 75 - HE ARG+ 53 22.19 +/- 4.75 0.347% * 0.7718% (1.00 0.02 0.02) = 0.032% HB VAL 80 - HE ARG+ 53 25.18 +/- 4.91 0.192% * 0.4070% (0.53 0.02 0.02) = 0.009% HG3 GLU- 107 - HE ARG+ 53 27.53 +/- 5.84 0.149% * 0.4691% (0.61 0.02 0.02) = 0.008% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1006 (2.08, 7.37, 110.14 ppm): 24 chemical-shift based assignments, quality = 0.545, support = 1.03, residual support = 13.4: * O HG3 ARG+ 53 - HE ARG+ 53 3.39 +/- 0.60 44.281% * 72.0100% (0.53 10.0 1.00 14.13) = 95.033% kept HB3 GLU- 75 - HE22 GLN 102 10.00 +/- 2.87 6.846% * 22.3469% (0.98 1.0 1.67 0.13) = 4.559% kept HA1 GLY 58 - HE22 GLN 102 12.65 +/- 4.57 6.827% * 0.9319% (0.17 1.0 0.40 0.02) = 0.190% kept HB VAL 65 - HE22 GLN 102 15.13 +/- 5.54 8.567% * 0.1652% (0.60 1.0 0.02 0.02) = 0.042% HB3 LYS+ 120 - HE22 GLN 102 16.36 +/- 5.92 1.481% * 0.9111% (0.86 1.0 0.08 0.02) = 0.040% HB2 LEU 43 - HE22 GLN 102 12.32 +/- 3.96 3.899% * 0.2514% (0.92 1.0 0.02 0.02) = 0.029% HB2 LYS+ 110 - HE22 GLN 102 14.70 +/- 4.33 1.665% * 0.2629% (0.96 1.0 0.02 0.02) = 0.013% HA1 GLY 58 - HE ARG+ 53 10.99 +/- 2.07 2.340% * 0.1742% (0.17 1.0 0.08 0.02) = 0.012% HB VAL 87 - HE22 GLN 102 12.97 +/- 3.74 2.304% * 0.1762% (0.64 1.0 0.02 0.02) = 0.012% HB3 LEU 43 - HE22 GLN 102 12.79 +/- 4.37 5.923% * 0.0606% (0.22 1.0 0.02 0.02) = 0.011% HG3 GLU- 56 - HE22 GLN 102 15.28 +/- 5.53 5.630% * 0.0539% (0.20 1.0 0.02 0.02) = 0.009% HD3 LYS+ 110 - HE22 GLN 102 15.60 +/- 4.88 0.938% * 0.2700% (0.99 1.0 0.02 0.02) = 0.008% HG3 GLU- 56 - HE ARG+ 53 10.53 +/- 2.14 3.199% * 0.0542% (0.20 1.0 0.02 0.02) = 0.005% HG3 ARG+ 53 - HE22 GLN 102 16.08 +/- 5.37 1.166% * 0.1433% (0.52 1.0 0.02 0.02) = 0.005% HB2 LEU 43 - HE ARG+ 53 17.44 +/- 3.16 0.639% * 0.2527% (0.92 1.0 0.02 0.02) = 0.005% HB VAL 125 - HE22 GLN 102 21.55 +/- 6.81 0.652% * 0.2443% (0.89 1.0 0.02 0.02) = 0.005% HB3 LYS+ 120 - HE ARG+ 53 25.66 +/- 6.59 0.510% * 0.2374% (0.87 1.0 0.02 0.02) = 0.004% HB2 LYS+ 110 - HE ARG+ 53 25.51 +/- 7.57 0.396% * 0.2642% (0.97 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HE ARG+ 53 21.24 +/- 4.24 0.383% * 0.2688% (0.98 1.0 0.02 0.02) = 0.003% HD3 LYS+ 110 - HE ARG+ 53 26.16 +/- 7.98 0.364% * 0.2713% (0.99 1.0 0.02 0.02) = 0.003% HB VAL 87 - HE ARG+ 53 21.92 +/- 6.43 0.533% * 0.1771% (0.65 1.0 0.02 0.02) = 0.003% HB VAL 65 - HE ARG+ 53 19.08 +/- 4.44 0.532% * 0.1660% (0.61 1.0 0.02 0.02) = 0.003% HB VAL 125 - HE ARG+ 53 29.18 +/- 8.52 0.356% * 0.2455% (0.90 1.0 0.02 0.02) = 0.003% HB3 LEU 43 - HE ARG+ 53 18.10 +/- 3.39 0.569% * 0.0609% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1007 (7.36, 7.37, 110.14 ppm): 2 diagonal assignments: * HE22 GLN 102 - HE22 GLN 102 (0.99) kept HE ARG+ 53 - HE ARG+ 53 (0.97) kept Peak 1008 (1.71, 7.37, 110.14 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 0.426, residual support = 0.369: HB ILE 48 - HE ARG+ 53 12.79 +/- 3.11 15.089% * 59.0301% (0.87 0.44 0.38) = 48.887% kept HB3 GLU- 50 - HE ARG+ 53 10.17 +/- 1.36 25.567% * 30.9429% (0.41 0.48 0.42) = 43.421% kept HB2 GLN 16 - HE22 GLN 102 12.98 +/- 2.94 17.066% * 3.0299% (0.98 0.02 0.02) = 2.838% kept HB ILE 48 - HE22 GLN 102 13.01 +/- 4.25 19.050% * 2.6813% (0.86 0.02 0.02) = 2.804% kept HB3 GLU- 50 - HE22 GLN 102 13.44 +/- 4.85 18.812% * 1.2708% (0.41 0.02 0.02) = 1.312% kept HB2 GLN 16 - HE ARG+ 53 19.36 +/- 3.76 4.416% * 3.0451% (0.98 0.02 0.02) = 0.738% kept Distance limit 5.50 A violated in 14 structures by 2.35 A, kept. Not enough total support, support cutoff is 0.48 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): 18 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 0.997: * O HA2 GLY 114 - HN GLY 114 2.82 +/- 0.19 75.508% * 98.0011% (1.00 10.0 1.00 1.00) = 99.963% kept HA GLU- 56 - HN GLY 114 22.23 +/- 7.50 2.857% * 0.1921% (0.98 1.0 0.02 0.02) = 0.007% HA ALA 91 - HN GLY 114 13.23 +/- 5.16 5.327% * 0.0736% (0.37 1.0 0.02 0.02) = 0.005% HA ASN 89 - HN GLY 114 11.29 +/- 2.46 1.793% * 0.1773% (0.90 1.0 0.02 0.02) = 0.004% HA SER 85 - HN GLY 114 11.58 +/- 3.65 3.569% * 0.0806% (0.41 1.0 0.02 0.02) = 0.004% HA LYS+ 108 - HN GLY 114 13.39 +/- 2.97 1.615% * 0.1758% (0.90 1.0 0.02 0.02) = 0.004% HA VAL 73 - HN GLY 114 14.50 +/- 3.52 1.460% * 0.1030% (0.52 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN GLY 114 13.36 +/- 3.33 1.410% * 0.1031% (0.53 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN GLY 114 15.15 +/- 6.26 2.018% * 0.0605% (0.31 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HN GLY 114 16.15 +/- 3.27 0.615% * 0.1637% (0.83 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN GLY 114 21.20 +/- 5.64 0.441% * 0.1700% (0.87 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN GLY 114 23.35 +/- 8.52 0.903% * 0.0806% (0.41 1.0 0.02 0.02) = 0.001% HA HIS+ 4 - HN GLY 114 23.67 +/- 6.68 0.309% * 0.1921% (0.98 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN GLY 114 22.87 +/- 6.56 0.725% * 0.0806% (0.41 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HN GLY 114 23.95 +/- 6.72 0.371% * 0.1031% (0.53 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN GLY 114 21.36 +/- 5.55 0.434% * 0.0806% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLY 114 21.46 +/- 4.37 0.296% * 0.0954% (0.49 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLY 114 20.63 +/- 4.14 0.350% * 0.0669% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1011 (4.78, 8.32, 110.11 ppm): 6 chemical-shift based assignments, quality = 0.9, support = 1.03, residual support = 2.21: * O HA LYS+ 113 - HN GLY 114 2.94 +/- 0.56 68.937% * 79.1893% (0.90 10.0 1.00 2.32) = 94.417% kept HA ASP- 115 - HN GLY 114 5.02 +/- 0.61 18.969% * 14.2971% (0.98 1.0 1.65 0.02) = 4.690% kept HA PRO 116 - HN GLY 114 6.96 +/- 1.03 8.190% * 6.2604% (1.00 1.0 0.71 2.26) = 0.887% kept HA ASN 15 - HN GLY 114 18.84 +/- 4.99 1.000% * 0.1766% (1.00 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN GLY 114 11.29 +/- 2.46 2.413% * 0.0456% (0.26 1.0 0.02 0.02) = 0.002% HA VAL 40 - HN GLY 114 19.54 +/- 4.85 0.491% * 0.0309% (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 1012 (3.89, 8.32, 110.11 ppm): 12 chemical-shift based assignments, quality = 0.797, support = 0.957, residual support = 2.23: HD2 PRO 116 - HN GLY 114 3.86 +/- 0.78 50.560% * 87.1669% (0.80 0.97 2.26) = 98.785% kept HD2 PRO 86 - HN GLY 114 10.66 +/- 3.82 7.113% * 1.9504% (0.87 0.02 0.02) = 0.311% kept HA ASN 89 - HN GLY 114 11.29 +/- 2.46 6.067% * 2.0959% (0.93 0.02 0.02) = 0.285% kept HA THR 96 - HN GLY 114 16.71 +/- 5.93 9.720% * 1.0081% (0.45 0.02 0.02) = 0.220% kept HA VAL 87 - HN GLY 114 9.67 +/- 3.60 12.137% * 0.4450% (0.20 0.02 0.02) = 0.121% kept HB2 SER 85 - HN GLY 114 12.05 +/- 3.03 3.789% * 1.0081% (0.45 0.02 0.02) = 0.086% HA VAL 125 - HN GLY 114 20.81 +/- 6.89 1.911% * 1.6328% (0.73 0.02 0.02) = 0.070% HB3 SER 88 - HN GLY 114 10.55 +/- 2.85 4.964% * 0.3043% (0.14 0.02 0.02) = 0.034% HB2 SER 77 - HN GLY 114 19.68 +/- 4.07 1.249% * 1.1830% (0.53 0.02 0.02) = 0.033% HA LYS+ 44 - HN GLY 114 19.32 +/- 4.31 0.657% * 1.7207% (0.76 0.02 0.02) = 0.025% HB3 SER 77 - HN GLY 114 19.07 +/- 3.76 1.037% * 0.7348% (0.33 0.02 0.02) = 0.017% HA ILE 48 - HN GLY 114 18.81 +/- 4.41 0.797% * 0.7501% (0.33 0.02 0.02) = 0.013% Distance limit 4.49 A violated in 0 structures by 0.03 A, kept. Peak 1013 (4.89, 8.32, 110.11 ppm): 7 chemical-shift based assignments, quality = 0.39, support = 0.02, residual support = 0.02: HA GLN 102 - HN GLY 114 13.75 +/- 3.33 18.776% * 15.3028% (0.37 0.02 0.02) = 22.747% kept HA ILE 19 - HN GLY 114 14.68 +/- 4.70 13.251% * 18.2801% (0.45 0.02 0.02) = 19.176% kept HA SER 69 - HN GLY 114 16.62 +/- 4.61 8.401% * 28.0077% (0.69 0.02 0.02) = 18.627% kept HA ASN 89 - HN GLY 114 11.29 +/- 2.46 23.795% * 6.6485% (0.16 0.02 0.02) = 12.524% kept HA HIS+ 98 - HN GLY 114 18.00 +/- 5.90 12.227% * 10.1670% (0.25 0.02 0.02) = 9.841% kept HA ALA 33 - HN GLY 114 18.45 +/- 5.28 7.507% * 15.3028% (0.37 0.02 0.02) = 9.095% kept HA THR 95 - HN GLY 114 15.79 +/- 5.86 16.044% * 6.2912% (0.15 0.02 0.02) = 7.991% kept Distance limit 5.16 A violated in 16 structures by 3.19 A, eliminated. Peak unassigned. Peak 1014 (8.39, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1015 (2.66, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1016 (8.47, 8.47, 109.53 ppm): 1 diagonal assignment: * HN GLY 92 - HN GLY 92 (0.98) kept Peak 1017 (4.22, 8.47, 109.53 ppm): 19 chemical-shift based assignments, quality = 0.875, support = 2.71, residual support = 4.95: HA ASN 89 - HN GLY 92 5.20 +/- 1.13 31.080% * 77.1591% (0.93 2.95 5.58) = 88.609% kept HA VAL 73 - HN GLY 92 7.86 +/- 3.08 18.057% * 10.6329% (0.33 1.16 0.12) = 7.094% kept HA GLU- 18 - HN GLY 92 9.51 +/- 4.58 15.422% * 6.7087% (0.68 0.35 0.02) = 3.823% kept HA GLU- 12 - HN GLY 92 18.23 +/- 5.74 5.735% * 0.5583% (0.99 0.02 0.02) = 0.118% kept HA GLU- 109 - HN GLY 92 12.88 +/- 3.07 5.669% * 0.4674% (0.83 0.02 0.02) = 0.098% HA LYS+ 110 - HN GLY 92 13.56 +/- 3.24 2.410% * 0.5485% (0.98 0.02 0.02) = 0.049% HA ALA 11 - HN GLY 92 19.53 +/- 5.99 1.857% * 0.5400% (0.96 0.02 0.02) = 0.037% HA ALA 42 - HN GLY 92 19.09 +/- 4.41 1.652% * 0.5400% (0.96 0.02 0.02) = 0.033% HA ASP- 82 - HN GLY 92 13.04 +/- 3.31 2.617% * 0.3168% (0.56 0.02 0.02) = 0.031% HB3 HIS+ 14 - HN GLY 92 16.36 +/- 3.92 1.215% * 0.5018% (0.89 0.02 0.02) = 0.023% HA LYS+ 44 - HN GLY 92 17.22 +/- 3.70 5.219% * 0.1096% (0.19 0.02 0.02) = 0.021% HB3 SER 49 - HN GLY 92 20.63 +/- 3.46 0.610% * 0.5546% (0.99 0.02 0.02) = 0.013% HA GLU- 54 - HN GLY 92 21.52 +/- 6.15 1.064% * 0.3168% (0.56 0.02 0.02) = 0.012% HA SER 49 - HN GLY 92 19.69 +/- 3.51 0.775% * 0.3620% (0.64 0.02 0.02) = 0.010% HA HIS+ 8 - HN GLY 92 20.73 +/- 6.35 0.992% * 0.2509% (0.45 0.02 0.02) = 0.009% HA LYS+ 108 - HN GLY 92 13.88 +/- 3.11 2.413% * 0.0863% (0.15 0.02 0.02) = 0.008% HA GLU- 64 - HN GLY 92 21.32 +/- 3.43 0.769% * 0.1727% (0.31 0.02 0.02) = 0.005% HA MET 126 - HN GLY 92 20.42 +/- 7.87 1.716% * 0.0757% (0.13 0.02 0.02) = 0.005% HA PRO 59 - HN GLY 92 19.08 +/- 4.02 0.730% * 0.0980% (0.17 0.02 0.02) = 0.003% Distance limit 3.63 A violated in 2 structures by 0.69 A, kept. Peak 1018 (3.81, 8.47, 109.53 ppm): 9 chemical-shift based assignments, quality = 0.506, support = 2.62, residual support = 9.73: O HA2 GLY 92 - HN GLY 92 2.84 +/- 0.18 73.534% * 78.8142% (0.48 10.0 2.60 10.00) = 94.060% kept HA ASN 89 - HN GLY 92 5.20 +/- 1.13 17.919% * 20.3680% (0.85 1.0 2.95 5.58) = 5.924% kept HD3 PRO 112 - HN GLY 92 13.25 +/- 4.23 2.541% * 0.1563% (0.96 1.0 0.02 0.02) = 0.006% HD3 PRO 116 - HN GLY 92 12.14 +/- 2.76 1.548% * 0.1112% (0.68 1.0 0.02 0.02) = 0.003% HA GLU- 45 - HN GLY 92 18.73 +/- 4.09 0.974% * 0.1605% (0.99 1.0 0.02 0.02) = 0.003% HA LYS+ 44 - HN GLY 92 17.22 +/- 3.70 1.334% * 0.0627% (0.39 1.0 0.02 0.02) = 0.001% HA VAL 13 - HN GLY 92 16.30 +/- 4.55 1.316% * 0.0552% (0.34 1.0 0.02 0.02) = 0.001% HB3 SER 41 - HN GLY 92 20.15 +/- 4.60 0.433% * 0.1616% (0.99 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN GLY 92 17.69 +/- 2.44 0.402% * 0.1103% (0.68 1.0 0.02 0.02) = 0.001% Distance limit 4.04 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 = 0.399, support = 2.59, residual support = 9.9: O HA1 GLY 92 - HN GLY 92 2.43 +/- 0.23 72.659% * 59.2078% (0.34 10.0 2.60 10.00) = 90.511% kept HA ASN 89 - HN GLY 92 5.20 +/- 1.13 10.982% * 25.0397% (0.97 1.0 2.95 5.58) = 5.785% kept HA ALA 93 - HN GLY 92 4.76 +/- 0.28 11.494% * 15.2683% (0.96 1.0 1.82 14.23) = 3.692% kept HB3 SER 77 - HN GLY 92 14.01 +/- 4.00 1.167% * 0.1692% (0.97 1.0 0.02 0.02) = 0.004% HA1 GLY 114 - HN GLY 92 12.79 +/- 4.05 1.884% * 0.0845% (0.48 1.0 0.02 0.02) = 0.003% HA LYS+ 44 - HN GLY 92 17.22 +/- 3.70 0.730% * 0.1713% (0.98 1.0 0.02 0.02) = 0.003% HB THR 95 - HN GLY 92 10.31 +/- 0.80 1.083% * 0.0592% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 4.25 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 = 14.2: * T HN ALA 93 - HN GLY 92 2.44 +/- 0.47 95.672% * 99.7691% (0.99 10.00 3.25 14.23) = 99.997% kept HN VAL 87 - HN GLY 92 8.84 +/- 1.25 3.055% * 0.0687% (0.68 1.00 0.02 0.02) = 0.002% HN LYS+ 55 - HN GLY 92 20.12 +/- 5.56 0.560% * 0.0801% (0.80 1.00 0.02 0.02) = 0.000% HN THR 46 - HN GLY 92 18.80 +/- 4.29 0.417% * 0.0647% (0.64 1.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLY 92 20.36 +/- 3.89 0.296% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1021 (1.36, 8.47, 109.53 ppm): 11 chemical-shift based assignments, quality = 0.958, support = 3.16, residual support = 9.93: * QB ALA 91 - HN GLY 92 2.88 +/- 0.60 68.724% * 90.9462% (0.96 3.18 9.97) = 99.568% kept HG LEU 74 - HN GLY 92 9.47 +/- 2.38 2.882% * 5.7172% (0.54 0.35 0.02) = 0.263% kept HG3 LYS+ 20 - HN GLY 92 11.61 +/- 3.02 4.844% * 0.4957% (0.83 0.02 0.02) = 0.038% HB2 LEU 17 - HN GLY 92 10.35 +/- 4.94 6.416% * 0.3360% (0.56 0.02 0.02) = 0.034% HG13 ILE 19 - HN GLY 92 10.71 +/- 2.84 3.204% * 0.5882% (0.99 0.02 0.02) = 0.030% HG2 LYS+ 78 - HN GLY 92 15.46 +/- 4.63 4.641% * 0.3360% (0.56 0.02 0.02) = 0.025% HB3 LYS+ 20 - HN GLY 92 11.48 +/- 2.47 2.758% * 0.3600% (0.60 0.02 0.02) = 0.016% HB2 LYS+ 20 - HN GLY 92 11.23 +/- 2.16 2.635% * 0.1832% (0.31 0.02 0.02) = 0.008% HG3 ARG+ 22 - HN GLY 92 17.14 +/- 3.15 0.745% * 0.5921% (0.99 0.02 0.02) = 0.007% QB ALA 11 - HN GLY 92 16.85 +/- 4.79 1.741% * 0.2227% (0.37 0.02 0.02) = 0.006% QG2 THR 39 - HN GLY 92 14.76 +/- 4.23 1.410% * 0.2227% (0.37 0.02 0.02) = 0.005% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1022 (8.29, 8.47, 109.53 ppm): 9 chemical-shift based assignments, quality = 0.913, support = 3.81, residual support = 9.9: * HN ALA 91 - HN GLY 92 2.22 +/- 0.65 83.077% * 85.0118% (0.92 3.85 9.97) = 98.373% kept HN ASN 89 - HN GLY 92 6.61 +/- 1.21 8.706% * 13.1936% (0.56 0.97 5.58) = 1.600% kept HN LEU 9 - HN GLY 92 20.37 +/- 6.28 1.511% * 0.4739% (0.99 0.02 0.02) = 0.010% HN HIS+ 8 - HN GLY 92 21.09 +/- 6.78 0.975% * 0.4288% (0.89 0.02 0.02) = 0.006% HN ASP- 28 - HN GLY 92 16.32 +/- 2.81 0.639% * 0.4414% (0.92 0.02 0.02) = 0.004% HN VAL 99 - HN GLY 92 15.05 +/- 2.27 0.860% * 0.1966% (0.41 0.02 0.02) = 0.002% HN ASN 76 - HN GLY 92 12.44 +/- 3.21 2.041% * 0.0738% (0.15 0.02 0.02) = 0.002% HN GLN 16 - HN GLY 92 12.71 +/- 3.94 1.688% * 0.0738% (0.15 0.02 0.02) = 0.002% HN HIS+ 7 - HN GLY 92 21.65 +/- 6.63 0.502% * 0.1064% (0.22 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1023 (4.78, 8.47, 109.53 ppm): 8 chemical-shift based assignments, quality = 0.271, support = 2.89, residual support = 5.47: HA ASN 89 - HN GLY 92 5.20 +/- 1.13 50.476% * 89.7592% (0.26 2.95 5.58) = 98.070% kept HA LYS+ 113 - HN GLY 92 13.87 +/- 5.20 17.821% * 1.9541% (0.83 0.02 0.02) = 0.754% kept HA ASN 15 - HN GLY 92 14.35 +/- 3.66 11.240% * 2.3188% (0.99 0.02 0.02) = 0.564% kept HA ASP- 115 - HN GLY 92 13.74 +/- 2.65 5.230% * 2.3343% (0.99 0.02 0.02) = 0.264% kept HA PRO 116 - HN GLY 92 12.82 +/- 2.40 4.903% * 2.2932% (0.98 0.02 0.02) = 0.243% kept HA VAL 40 - HN GLY 92 16.45 +/- 4.27 5.104% * 0.5209% (0.22 0.02 0.02) = 0.058% HA HIS+ 5 - HN GLY 92 22.94 +/- 6.77 2.712% * 0.4097% (0.17 0.02 0.02) = 0.024% HA MET 118 - HN GLY 92 15.09 +/- 2.19 2.513% * 0.4097% (0.17 0.02 0.02) = 0.022% Distance limit 5.49 A violated in 0 structures by 0.10 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): 14 chemical-shift based assignments, quality = 0.908, support = 2.87, residual support = 5.74: * O HA1 GLY 26 - HN GLY 26 2.64 +/- 0.27 48.058% * 54.3812% (0.99 10.0 2.87 5.75) = 56.902% kept O HA2 GLY 26 - HN GLY 26 2.69 +/- 0.21 45.313% * 43.6420% (0.80 10.0 2.88 5.75) = 43.057% kept HA ASN 89 - HN GLY 26 14.99 +/- 4.27 1.074% * 1.5805% (0.79 1.0 0.73 0.02) = 0.037% HA HIS+ 3 - HN GLY 26 17.63 +/- 8.66 0.869% * 0.0540% (0.99 1.0 0.02 0.02) = 0.001% HB3 HIS+ 4 - HN GLY 26 17.97 +/- 8.61 1.081% * 0.0374% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN GLY 26 17.68 +/- 6.14 0.432% * 0.0489% (0.89 1.0 0.02 0.02) = 0.000% HA MET 1 - HN GLY 26 20.53 +/- 8.18 0.396% * 0.0526% (0.96 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN GLY 26 13.21 +/- 3.31 1.200% * 0.0152% (0.28 1.0 0.02 0.02) = 0.000% HB THR 61 - HN GLY 26 15.85 +/- 3.46 0.317% * 0.0374% (0.68 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 26 17.56 +/- 2.80 0.201% * 0.0540% (0.99 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLY 26 18.75 +/- 3.66 0.302% * 0.0331% (0.60 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLY 26 14.90 +/- 3.95 0.471% * 0.0205% (0.37 1.0 0.02 0.02) = 0.000% HA THR 38 - HN GLY 26 21.53 +/- 3.60 0.175% * 0.0265% (0.48 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 26 24.00 +/- 3.94 0.110% * 0.0168% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.473, support = 0.689, residual support = 0.0361: HA ASN 89 - HN GLY 26 14.99 +/- 4.27 24.411% * 94.8003% (0.48 0.73 0.02) = 94.430% kept HA ILE 48 - HN GLY 26 10.87 +/- 2.82 38.913% * 2.6094% (0.48 0.02 0.41) = 4.143% kept HA1 GLY 30 - HN GLY 26 11.51 +/- 1.12 29.551% * 0.7358% (0.13 0.02 0.02) = 0.887% kept HB3 SER 69 - HN GLY 26 18.51 +/- 2.27 7.124% * 1.8545% (0.34 0.02 0.02) = 0.539% kept Distance limit 3.85 A violated in 19 structures by 4.75 A, eliminated. Peak unassigned. Peak 1030 (7.60, 8.12, 108.56 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 3.1, residual support = 8.75: * T HN ASP- 25 - HN GLY 26 2.34 +/- 0.49 87.418% * 99.3169% (0.92 10.00 3.10 8.75) = 99.990% kept HD21 ASN 15 - HN GLY 26 14.70 +/- 8.30 7.338% * 0.0696% (0.64 1.00 0.02 0.02) = 0.006% HD21 ASN 57 - HN GLY 26 11.56 +/- 3.21 4.058% * 0.0566% (0.52 1.00 0.02 0.02) = 0.003% T HN LYS+ 78 - HN GLY 26 21.14 +/- 4.59 0.251% * 0.5237% (0.48 10.00 0.02 0.02) = 0.002% HE22 GLN 16 - HN GLY 26 14.97 +/- 6.07 0.936% * 0.0332% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.99 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 = 7.5: * HN SER 27 - HN GLY 26 3.49 +/- 0.81 92.898% * 94.9053% (0.28 2.61 7.51) = 99.862% kept HN MET 126 - HN GLY 26 25.26 +/- 7.86 3.864% * 1.8970% (0.72 0.02 0.02) = 0.083% HN LEU 43 - HN GLY 26 16.95 +/- 1.92 1.433% * 2.4713% (0.94 0.02 0.02) = 0.040% HN LYS+ 111 - HN GLY 26 20.09 +/- 5.47 1.805% * 0.7264% (0.28 0.02 0.02) = 0.015% Distance limit 4.18 A violated in 0 structures by 0.06 A, kept. Peak 1032 (4.58, 8.12, 108.56 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 2.54, residual support = 8.73: * O HA ASP- 25 - HN GLY 26 3.20 +/- 0.21 90.118% * 97.7481% (0.86 10.0 2.54 8.75) = 99.860% kept HA ASN 89 - HN GLY 26 14.99 +/- 4.27 5.921% * 2.0248% (0.49 1.0 0.73 0.02) = 0.136% kept HA LEU 9 - HN GLY 26 16.60 +/- 5.41 2.122% * 0.1088% (0.96 1.0 0.02 0.02) = 0.003% HA LYS+ 72 - HN GLY 26 19.59 +/- 3.14 0.685% * 0.0902% (0.80 1.0 0.02 0.02) = 0.001% HA HIS+ 6 - HN GLY 26 19.69 +/- 7.28 1.154% * 0.0281% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1033 (1.57, 8.12, 108.56 ppm): 10 chemical-shift based assignments, quality = 0.477, support = 1.19, residual support = 0.737: QG2 THR 24 - HN GLY 26 4.35 +/- 0.78 31.738% * 66.6038% (0.56 1.31 0.94) = 70.795% kept HB3 LEU 23 - HN GLY 26 4.10 +/- 1.09 38.302% * 21.6580% (0.25 0.96 0.26) = 27.782% kept HG13 ILE 29 - HN GLY 26 7.86 +/- 1.97 12.982% * 1.2370% (0.68 0.02 0.42) = 0.538% kept HB ILE 19 - HN GLY 26 14.43 +/- 2.52 4.582% * 1.7379% (0.96 0.02 0.02) = 0.267% kept HB3 LEU 90 - HN GLY 26 17.33 +/- 5.10 3.765% * 1.4419% (0.80 0.02 0.02) = 0.182% kept HG LEU 17 - HN GLY 26 15.26 +/- 3.86 2.698% * 1.7651% (0.98 0.02 0.02) = 0.159% kept HD3 LYS+ 60 - HN GLY 26 14.58 +/- 4.21 1.597% * 1.7968% (0.99 0.02 0.02) = 0.096% HG3 LYS+ 60 - HN GLY 26 15.44 +/- 4.78 1.593% * 1.7034% (0.94 0.02 0.02) = 0.091% HB3 LEU 9 - HN GLY 26 16.67 +/- 4.95 1.237% * 1.4419% (0.80 0.02 0.02) = 0.060% HB3 LYS+ 32 - HN GLY 26 16.12 +/- 2.83 1.505% * 0.6143% (0.34 0.02 0.02) = 0.031% Distance limit 5.28 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 = 0.976, support = 0.686, residual support = 0.02: HA ASN 89 - HN GLY 26 14.99 +/- 4.27 20.296% * 91.6522% (0.99 0.73 0.02) = 94.037% kept HB2 SER 49 - HN GLY 26 11.30 +/- 3.66 32.245% * 1.7306% (0.68 0.02 0.02) = 2.821% kept HA LYS+ 44 - HN GLY 26 15.65 +/- 2.28 12.097% * 1.9606% (0.77 0.02 0.02) = 1.199% kept HA LYS+ 63 - HN GLY 26 18.71 +/- 3.67 8.198% * 2.5137% (0.99 0.02 0.02) = 1.042% kept HA ALA 70 - HN GLY 26 19.78 +/- 2.88 7.034% * 1.1295% (0.45 0.02 0.02) = 0.402% kept HA VAL 105 - HN GLY 26 17.49 +/- 3.86 12.572% * 0.4412% (0.17 0.02 0.02) = 0.280% kept HB3 SER 77 - HN GLY 26 20.61 +/- 4.64 7.557% * 0.5722% (0.23 0.02 0.02) = 0.219% kept Distance limit 5.18 A violated in 16 structures by 3.57 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 = 16.5: * T HN LYS+ 60 - HN THR 61 3.42 +/- 0.56 86.243% * 96.6083% (0.83 10.00 4.57 16.52) = 99.634% kept HN ASN 57 - HN THR 61 9.10 +/- 1.74 9.167% * 3.2783% (1.00 1.00 0.57 0.02) = 0.359% kept HN LYS+ 32 - HN THR 61 12.89 +/- 3.94 4.590% * 0.1134% (0.98 1.00 0.02 0.02) = 0.006% Distance limit 3.70 A violated in 0 structures by 0.10 A, kept. Peak 1037 (1.84, 7.43, 108.50 ppm): 10 chemical-shift based assignments, quality = 0.955, support = 2.33, residual support = 1.55: HB2 PRO 59 - HN THR 61 4.85 +/- 0.99 39.707% * 34.6327% (0.92 2.50 1.34) = 47.211% kept HB2 LYS+ 66 - HN THR 61 6.65 +/- 2.63 27.879% * 32.7860% (0.98 2.23 2.00) = 31.381% kept HB3 PRO 59 - HN THR 61 6.08 +/- 0.95 19.800% * 31.3941% (1.00 2.10 1.34) = 21.341% kept HB3 LYS+ 72 - HN THR 61 16.19 +/- 3.60 4.639% * 0.2061% (0.69 0.02 0.02) = 0.033% HD3 LYS+ 72 - HN THR 61 16.90 +/- 3.95 2.280% * 0.0926% (0.31 0.02 0.02) = 0.007% HB VAL 73 - HN THR 61 19.23 +/- 3.50 1.032% * 0.1820% (0.61 0.02 0.02) = 0.006% HB2 GLU- 109 - HN THR 61 23.44 +/- 5.34 2.687% * 0.0668% (0.22 0.02 0.02) = 0.006% HB2 PRO 104 - HN THR 61 18.44 +/- 2.69 0.860% * 0.1941% (0.65 0.02 0.02) = 0.006% HG3 PRO 112 - HN THR 61 23.29 +/- 5.06 0.546% * 0.2994% (1.00 0.02 0.02) = 0.006% HD3 LYS+ 117 - HN THR 61 22.31 +/- 5.42 0.571% * 0.1461% (0.49 0.02 0.02) = 0.003% Distance limit 4.25 A violated in 0 structures by 0.26 A, kept. Peak 1038 (1.10, 7.43, 108.50 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 3.99, residual support = 27.4: * QG2 THR 61 - HN THR 61 2.70 +/- 0.62 88.057% * 98.3921% (0.99 3.99 27.38) = 99.975% kept QG2 THR 96 - HN THR 61 14.79 +/- 3.33 2.489% * 0.2814% (0.57 0.02 0.02) = 0.008% HG LEU 74 - HN THR 61 14.86 +/- 3.26 1.123% * 0.4938% (0.99 0.02 0.02) = 0.006% HG3 LYS+ 32 - HN THR 61 13.36 +/- 4.19 3.918% * 0.0767% (0.15 0.02 0.02) = 0.003% QG2 THR 95 - HN THR 61 15.56 +/- 3.14 1.283% * 0.1534% (0.31 0.02 0.02) = 0.002% QB ALA 33 - HN THR 61 14.10 +/- 4.19 2.418% * 0.0767% (0.15 0.02 0.02) = 0.002% QG2 THR 79 - HN THR 61 20.74 +/- 4.61 0.411% * 0.4152% (0.83 0.02 0.02) = 0.002% HD3 LYS+ 111 - HN THR 61 24.91 +/- 6.25 0.303% * 0.1107% (0.22 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1039 (2.02, 7.43, 108.50 ppm): 17 chemical-shift based assignments, quality = 0.743, support = 1.15, residual support = 8.86: HG2 GLU- 64 - HN THR 61 4.82 +/- 1.77 40.966% * 39.9795% (0.90 0.75 1.92) = 70.625% kept HB VAL 62 - HN THR 61 6.79 +/- 0.35 13.637% * 43.8282% (0.31 2.39 29.10) = 25.774% kept HB2 LYS+ 44 - HN THR 61 10.54 +/- 2.89 11.380% * 4.4549% (0.98 0.08 0.02) = 2.186% kept HB3 GLU- 45 - HN THR 61 9.10 +/- 2.86 14.004% * 0.9929% (0.83 0.02 0.02) = 0.600% kept HB3 PRO 31 - HN THR 61 12.29 +/- 3.67 8.424% * 1.1652% (0.98 0.02 0.02) = 0.423% kept HB2 GLU- 18 - HN THR 61 17.35 +/- 4.38 2.251% * 0.9929% (0.83 0.02 0.02) = 0.096% HB VAL 105 - HN THR 61 18.84 +/- 4.04 1.118% * 0.9085% (0.76 0.02 0.02) = 0.044% HG2 PRO 116 - HN THR 61 20.56 +/- 4.19 0.690% * 1.1652% (0.98 0.02 0.02) = 0.035% HB3 LYS+ 110 - HN THR 61 23.02 +/- 5.78 1.215% * 0.6254% (0.53 0.02 0.02) = 0.033% HB3 PRO 112 - HN THR 61 23.37 +/- 4.81 0.590% * 1.1782% (0.99 0.02 0.02) = 0.030% HB2 PRO 112 - HN THR 61 23.28 +/- 4.52 0.569% * 1.1888% (1.00 0.02 0.02) = 0.029% HG2 PRO 86 - HN THR 61 19.75 +/- 3.38 0.874% * 0.7690% (0.65 0.02 0.02) = 0.029% HB3 GLU- 75 - HN THR 61 17.95 +/- 4.38 1.238% * 0.4963% (0.42 0.02 0.02) = 0.026% HB2 HIS+ 14 - HN THR 61 21.83 +/- 3.94 0.674% * 0.8632% (0.73 0.02 0.02) = 0.025% HB3 GLU- 107 - HN THR 61 23.91 +/- 4.32 0.604% * 0.8166% (0.69 0.02 0.02) = 0.021% HG3 PRO 86 - HN THR 61 19.22 +/- 3.33 1.034% * 0.3669% (0.31 0.02 0.02) = 0.016% HB3 GLU- 10 - HN THR 61 20.80 +/- 4.83 0.731% * 0.2082% (0.17 0.02 0.02) = 0.007% Distance limit 4.71 A violated in 0 structures by 0.07 A, kept. Peak 1040 (4.33, 7.43, 108.50 ppm): 9 chemical-shift based assignments, quality = 0.686, support = 4.86, residual support = 27.4: * O HB THR 61 - HN THR 61 2.90 +/- 0.47 90.311% * 99.3395% (0.69 10.0 4.86 27.38) = 99.992% kept HA ILE 29 - HN THR 61 10.81 +/- 3.15 5.169% * 0.0761% (0.53 1.0 0.02 0.02) = 0.004% HA VAL 73 - HN THR 61 17.49 +/- 3.38 0.792% * 0.1336% (0.92 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN THR 61 17.31 +/- 2.67 0.518% * 0.1196% (0.83 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN THR 61 18.81 +/- 2.25 0.462% * 0.1105% (0.76 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN THR 61 14.64 +/- 3.65 1.158% * 0.0286% (0.20 1.0 0.02 0.02) = 0.000% HA HIS+ 3 - HN THR 61 19.77 +/- 7.35 0.804% * 0.0402% (0.28 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN THR 61 23.54 +/- 4.38 0.256% * 0.1158% (0.80 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN THR 61 18.03 +/- 2.93 0.529% * 0.0361% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1041 (4.68, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 3.12, residual support = 27.4: * O HA THR 61 - HN THR 61 2.91 +/- 0.03 96.802% * 99.6321% (0.98 10.0 3.12 27.38) = 99.998% kept HA GLN 16 - HN THR 61 18.33 +/- 3.99 0.642% * 0.0981% (0.96 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN THR 61 22.94 +/- 4.52 0.577% * 0.1016% (1.00 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN THR 61 20.62 +/- 4.47 0.499% * 0.0777% (0.76 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 61 17.31 +/- 2.67 0.623% * 0.0368% (0.36 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 61 20.43 +/- 4.07 0.477% * 0.0283% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 61 23.25 +/- 5.33 0.380% * 0.0253% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.78 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 = 0.695, support = 1.57, residual support = 1.71: HG3 GLU- 64 - HN THR 61 5.39 +/- 1.79 64.587% * 47.9815% (0.80 1.27 1.92) = 64.965% kept HA1 GLY 58 - HN THR 61 7.56 +/- 1.65 32.963% * 50.6506% (0.50 2.14 1.30) = 35.000% kept HB2 PRO 86 - HN THR 61 20.38 +/- 3.12 1.204% * 0.9439% (1.00 0.02 0.02) = 0.024% HB3 PRO 86 - HN THR 61 20.48 +/- 3.40 1.246% * 0.4241% (0.45 0.02 0.02) = 0.011% Distance limit 5.06 A violated in 0 structures by 0.01 A, kept. Peak 1043 (1.45, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.49, support = 2.62, residual support = 16.1: * HB3 LYS+ 60 - HN THR 61 3.49 +/- 1.16 57.425% * 90.4731% (0.49 2.68 16.52) = 97.659% kept HB3 LEU 67 - HN THR 61 8.06 +/- 1.61 15.447% * 7.3496% (0.69 0.15 0.02) = 2.134% kept HG3 LYS+ 55 - HN THR 61 9.97 +/- 4.34 21.292% * 0.3861% (0.28 0.02 0.02) = 0.155% kept HG LEU 90 - HN THR 61 20.27 +/- 5.02 1.957% * 0.7862% (0.57 0.02 0.02) = 0.029% HG LEU 74 - HN THR 61 14.86 +/- 3.26 1.702% * 0.4155% (0.30 0.02 0.02) = 0.013% QB ALA 70 - HN THR 61 13.66 +/- 1.82 1.782% * 0.2432% (0.17 0.02 0.02) = 0.008% HD3 LYS+ 113 - HN THR 61 23.27 +/- 5.37 0.394% * 0.3463% (0.25 0.02 0.02) = 0.003% Distance limit 4.81 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 = 0.473, support = 2.28, residual support = 6.55: QD1 ILE 48 - HN THR 61 3.59 +/- 0.75 59.432% * 36.4772% (0.25 3.01 6.55) = 62.727% kept HG13 ILE 48 - HN THR 61 5.63 +/- 1.54 20.276% * 50.8289% (1.00 1.05 6.55) = 29.820% kept HG12 ILE 48 - HN THR 61 5.73 +/- 1.52 20.292% * 12.6939% (0.25 1.05 6.55) = 7.453% kept Distance limit 4.73 A violated in 0 structures by 0.01 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): 7 chemical-shift based assignments, quality = 0.884, support = 3.25, residual support = 11.5: * O HA THR 79 - HN THR 79 2.92 +/- 0.01 58.579% * 70.7202% (1.00 10.0 2.76 6.51) = 80.448% kept O HA LYS+ 78 - HN THR 79 3.50 +/- 0.23 34.624% * 29.0739% (0.41 10.0 5.27 32.10) = 19.548% kept HA VAL 73 - HN THR 79 9.98 +/- 2.19 3.379% * 0.0142% (0.20 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HN THR 79 12.31 +/- 2.97 1.796% * 0.0241% (0.34 1.0 0.02 0.02) = 0.001% HA LEU 17 - HN THR 79 18.23 +/- 4.21 0.521% * 0.0706% (1.00 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN THR 79 13.88 +/- 2.34 0.804% * 0.0379% (0.54 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HN THR 79 24.67 +/- 4.75 0.297% * 0.0591% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.14, 9.03, 108.30 ppm): 8 chemical-shift based assignments, quality = 0.895, support = 4.62, residual support = 32.1: * HB3 LYS+ 78 - HN THR 79 3.36 +/- 0.62 71.609% * 97.9606% (0.90 4.63 32.10) = 99.867% kept HB3 GLU- 75 - HN THR 79 7.72 +/- 1.97 18.509% * 0.3429% (0.73 0.02 0.02) = 0.090% HG3 GLN 102 - HN THR 79 13.47 +/- 2.89 3.219% * 0.4722% (1.00 0.02 0.02) = 0.022% HB2 ASP- 28 - HN THR 79 17.95 +/- 4.17 1.366% * 0.4467% (0.94 0.02 0.02) = 0.009% HG2 PRO 104 - HN THR 79 12.36 +/- 2.69 3.364% * 0.1457% (0.31 0.02 0.02) = 0.007% HB VAL 47 - HN THR 79 22.01 +/- 4.07 0.519% * 0.4467% (0.94 0.02 0.02) = 0.003% HG3 GLN 16 - HN THR 79 19.45 +/- 3.94 0.919% * 0.0729% (0.15 0.02 0.02) = 0.001% HA1 GLY 58 - HN THR 79 20.91 +/- 4.30 0.495% * 0.1124% (0.24 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1053 (2.36, 9.03, 108.30 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.56, residual support = 32.1: HB2 LYS+ 78 - HN THR 79 2.41 +/- 0.38 97.871% * 96.1663% (0.25 5.57 32.10) = 99.975% kept HB2 CYS 121 - HN THR 79 15.21 +/- 6.04 1.380% * 1.2795% (0.92 0.02 0.02) = 0.019% HA1 GLY 58 - HN THR 79 20.91 +/- 4.30 0.324% * 0.8731% (0.63 0.02 0.02) = 0.003% HB2 HIS+ 3 - HN THR 79 26.15 +/- 6.05 0.261% * 0.6746% (0.49 0.02 0.02) = 0.002% HG3 GLU- 50 - HN THR 79 22.90 +/- 4.22 0.163% * 1.0065% (0.73 0.02 0.02) = 0.002% Distance limit 4.54 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 = 32.1: * HG3 LYS+ 78 - HN THR 79 3.49 +/- 1.19 72.566% * 97.0927% (0.99 4.31 32.10) = 99.858% kept HG12 ILE 101 - HN THR 79 10.80 +/- 2.23 6.368% * 0.3637% (0.80 0.02 0.02) = 0.033% HG2 LYS+ 110 - HN THR 79 18.03 +/- 5.31 5.405% * 0.4074% (0.90 0.02 0.02) = 0.031% HB ILE 100 - HN THR 79 13.48 +/- 3.28 5.663% * 0.3637% (0.80 0.02 0.02) = 0.029% HG3 LYS+ 110 - HN THR 79 17.54 +/- 4.90 4.590% * 0.3940% (0.87 0.02 0.02) = 0.026% HB3 LEU 17 - HN THR 79 18.61 +/- 4.52 1.827% * 0.3298% (0.73 0.02 0.02) = 0.009% HG LEU 23 - HN THR 79 19.62 +/- 3.57 1.264% * 0.3298% (0.73 0.02 0.02) = 0.006% HB2 LEU 67 - HN THR 79 19.91 +/- 4.09 0.950% * 0.3637% (0.80 0.02 0.02) = 0.005% HD3 LYS+ 32 - HN THR 79 21.31 +/- 3.92 0.733% * 0.2755% (0.61 0.02 0.02) = 0.003% HB3 LYS+ 32 - HN THR 79 21.35 +/- 3.16 0.633% * 0.0795% (0.17 0.02 0.02) = 0.001% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1055 (7.54, 9.03, 108.30 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 1.5, residual support = 7.68: T HN ASP- 82 - HN THR 79 4.74 +/- 1.02 92.192% * 99.8779% (0.61 10.00 1.50 7.68) = 99.995% kept HD22 ASN 119 - HN THR 79 17.75 +/- 6.01 4.069% * 0.0610% (0.28 1.00 0.02 0.02) = 0.003% HN VAL 65 - HN THR 79 22.70 +/- 5.97 3.739% * 0.0610% (0.28 1.00 0.02 0.02) = 0.002% Reference assignment not found: HN LYS+ 78 - HN THR 79 Distance limit 4.81 A violated in 1 structures by 0.34 A, kept. Peak 1056 (1.10, 9.03, 108.30 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 4.29, residual support = 6.51: * QG2 THR 79 - HN THR 79 2.73 +/- 0.47 93.645% * 98.6525% (0.94 4.29 6.51) = 99.977% kept HG LEU 74 - HN THR 79 10.59 +/- 1.22 2.539% * 0.4815% (0.99 0.02 0.02) = 0.013% QG2 THR 95 - HN THR 79 12.58 +/- 3.91 2.086% * 0.2178% (0.45 0.02 0.02) = 0.005% QG2 THR 96 - HN THR 79 13.27 +/- 2.87 1.363% * 0.1997% (0.41 0.02 0.02) = 0.003% QG2 THR 61 - HN THR 79 19.65 +/- 4.07 0.367% * 0.4484% (0.92 0.02 0.02) = 0.002% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1057 (1.36, 9.03, 108.30 ppm): 11 chemical-shift based assignments, quality = 0.724, support = 5.39, residual support = 32.1: HG2 LYS+ 78 - HN THR 79 3.24 +/- 0.91 73.504% * 96.7961% (0.73 5.40 32.10) = 99.853% kept QB ALA 91 - HN THR 79 12.36 +/- 3.29 12.912% * 0.4936% (1.00 0.02 0.02) = 0.089% HG3 ARG+ 22 - HN THR 79 18.52 +/- 5.77 2.046% * 0.4669% (0.94 0.02 0.02) = 0.013% HG LEU 74 - HN THR 79 10.59 +/- 1.22 3.498% * 0.2647% (0.54 0.02 0.02) = 0.013% HG3 LYS+ 20 - HN THR 79 16.00 +/- 3.21 1.349% * 0.3390% (0.69 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN THR 79 16.43 +/- 2.73 1.144% * 0.3772% (0.76 0.02 0.02) = 0.006% HB2 LEU 17 - HN THR 79 18.75 +/- 4.64 1.687% * 0.2029% (0.41 0.02 0.02) = 0.005% QG2 THR 39 - HN THR 79 19.38 +/- 4.03 1.266% * 0.2597% (0.53 0.02 0.02) = 0.005% HG13 ILE 19 - HN THR 79 17.34 +/- 2.53 0.715% * 0.4556% (0.92 0.02 0.02) = 0.005% HB2 LYS+ 20 - HN THR 79 15.85 +/- 2.83 1.260% * 0.2213% (0.45 0.02 0.02) = 0.004% QB ALA 11 - HN THR 79 21.36 +/- 4.14 0.619% * 0.1231% (0.25 0.02 0.02) = 0.001% Distance limit 5.01 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): 15 chemical-shift based assignments, quality = 0.368, support = 3.35, residual support = 14.7: O HA1 GLY 58 - HN GLY 58 2.49 +/- 0.24 66.807% * 76.1482% (0.34 10.0 3.42 15.54) = 93.161% kept HB2 GLU- 50 - HN GLY 58 7.59 +/- 3.25 16.734% * 22.1514% (0.79 1.0 2.48 2.64) = 6.788% kept HG3 GLU- 54 - HN GLY 58 7.79 +/- 2.37 9.118% * 0.2151% (0.95 1.0 0.02 0.02) = 0.036% HB3 PRO 52 - HN GLY 58 9.99 +/- 2.12 1.573% * 0.0999% (0.44 1.0 0.02 0.02) = 0.003% HG3 GLU- 18 - HN GLY 58 16.27 +/- 4.96 0.950% * 0.1618% (0.72 1.0 0.02 0.44) = 0.003% HG3 MET 118 - HN GLY 58 22.26 +/- 6.25 1.214% * 0.1262% (0.56 1.0 0.02 0.02) = 0.003% HG3 GLU- 109 - HN GLY 58 22.11 +/- 5.25 0.526% * 0.1999% (0.89 1.0 0.02 0.02) = 0.002% HG3 MET 126 - HN GLY 58 25.97 +/-10.57 0.216% * 0.2108% (0.94 1.0 0.02 0.02) = 0.001% HB2 LYS+ 113 - HN GLY 58 22.47 +/- 5.80 0.233% * 0.1933% (0.86 1.0 0.02 0.02) = 0.001% HG3 GLU- 75 - HN GLY 58 18.26 +/- 5.22 0.631% * 0.0556% (0.25 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN GLY 58 23.66 +/- 5.07 0.175% * 0.1703% (0.76 1.0 0.02 0.02) = 0.001% HG2 MET 126 - HN GLY 58 26.46 +/-10.43 0.186% * 0.1531% (0.68 1.0 0.02 0.02) = 0.001% HB3 PRO 104 - HN GLY 58 17.01 +/- 3.82 0.537% * 0.0441% (0.20 1.0 0.02 1.01) = 0.000% HG2 GLN 16 - HN GLY 58 15.51 +/- 3.90 0.550% * 0.0390% (0.17 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLY 58 17.08 +/- 4.69 0.551% * 0.0312% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1062 (2.78, 8.24, 106.55 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 2.92, residual support = 15.9: O HA1 GLY 58 - HN GLY 58 2.49 +/- 0.24 43.609% * 65.6665% (0.89 10.0 3.42 15.54) = 73.103% kept O HA2 GLY 58 - HN GLY 58 2.72 +/- 0.24 34.897% * 25.1871% (0.48 10.0 1.42 15.54) = 22.438% kept * HB3 ASN 57 - HN GLY 58 3.68 +/- 0.71 19.573% * 8.9189% (0.99 1.0 2.44 23.65) = 4.457% kept HB3 ASN 89 - HN GLY 58 15.72 +/- 4.62 0.753% * 0.0692% (0.94 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN GLY 58 15.05 +/- 4.36 0.620% * 0.0274% (0.37 1.0 0.02 0.65) = 0.000% HB3 ASN 15 - HN GLY 58 16.20 +/- 5.44 0.296% * 0.0414% (0.56 1.0 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLY 58 22.94 +/- 5.49 0.151% * 0.0731% (0.99 1.0 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLY 58 24.28 +/- 6.35 0.101% * 0.0163% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.38, 8.24, 106.55 ppm): 14 chemical-shift based assignments, quality = 0.986, support = 2.15, residual support = 23.6: * O HA ASN 57 - HN GLY 58 3.31 +/- 0.41 53.492% * 96.6760% (0.99 10.0 2.16 23.65) = 99.715% kept HA TRP 51 - HN GLY 58 8.26 +/- 1.73 4.769% * 2.5557% (0.94 1.0 0.56 4.06) = 0.235% kept HB3 HIS+ 4 - HN GLY 58 17.94 +/- 9.84 13.931% * 0.0704% (0.72 1.0 0.02 0.95) = 0.019% HA LYS+ 60 - HN GLY 58 7.60 +/- 0.87 5.312% * 0.0935% (0.95 1.0 0.02 0.02) = 0.010% HA2 GLY 26 - HN GLY 58 10.94 +/- 3.13 7.869% * 0.0588% (0.60 1.0 0.02 0.02) = 0.009% HA SER 88 - HN GLY 58 17.06 +/- 5.43 2.587% * 0.0627% (0.64 1.0 0.02 0.02) = 0.003% HA1 GLY 26 - HN GLY 58 11.25 +/- 3.13 5.882% * 0.0269% (0.27 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN GLY 58 15.98 +/- 4.21 1.354% * 0.0741% (0.76 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN GLY 58 17.41 +/- 4.04 0.826% * 0.0963% (0.98 1.0 0.02 0.02) = 0.002% HA MET 1 - HN GLY 58 21.04 +/- 8.53 1.145% * 0.0364% (0.37 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN GLY 58 21.38 +/- 5.83 0.686% * 0.0472% (0.48 1.0 0.02 0.02) = 0.001% HA HIS+ 3 - HN GLY 58 18.69 +/- 9.05 1.632% * 0.0192% (0.20 1.0 0.02 0.02) = 0.001% HA THR 38 - HN GLY 58 19.66 +/- 2.71 0.307% * 0.0869% (0.89 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN GLY 58 22.04 +/- 2.71 0.209% * 0.0960% (0.98 1.0 0.02 0.02) = 0.000% Distance limit 3.95 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 = 3.08, residual support = 23.6: * T HN ASN 57 - HN GLY 58 2.28 +/- 0.69 80.254% * 95.5580% (0.91 10.00 3.09 23.65) = 99.577% kept HN LYS+ 60 - HN GLY 58 6.29 +/- 1.00 7.958% * 3.4801% (0.60 1.00 1.11 0.02) = 0.360% kept HN LYS+ 32 - HN GLY 58 13.55 +/- 4.15 5.004% * 0.9361% (0.83 1.00 0.22 0.65) = 0.061% HN SER 69 - HN GLY 58 15.12 +/- 2.99 6.784% * 0.0258% (0.25 1.00 0.02 0.02) = 0.002% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1065 (1.73, 8.24, 106.55 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 0.995, residual support = 2.59: HB3 GLU- 50 - HN GLY 58 7.75 +/- 3.30 40.058% * 96.0221% (0.97 1.01 2.64) = 98.131% kept HB ILE 48 - HN GLY 58 8.14 +/- 1.17 33.841% * 1.6153% (0.83 0.02 0.02) = 1.395% kept HB2 GLN 16 - HN GLY 58 16.12 +/- 4.11 9.887% * 1.2510% (0.64 0.02 0.02) = 0.316% kept HB VAL 94 - HN GLY 58 17.58 +/- 3.46 6.243% * 0.4305% (0.22 0.02 0.02) = 0.069% HB2 HIS+ 7 - HN GLY 58 19.79 +/- 6.24 6.644% * 0.3827% (0.20 0.02 0.02) = 0.065% HB2 ARG+ 84 - HN GLY 58 21.21 +/- 4.93 3.327% * 0.2984% (0.15 0.02 0.02) = 0.025% Distance limit 5.01 A violated in 9 structures by 1.41 A, kept. Peak 1066 (9.49, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 2.41, residual support = 4.05: HE1 TRP 51 - HN GLY 58 7.30 +/- 3.09 62.384% * 98.6712% (0.76 2.42 4.06) = 99.623% kept HN ALA 70 - HN GLY 58 16.99 +/- 3.47 16.704% * 1.0631% (0.99 0.02 0.02) = 0.287% kept HN HIS+ 98 - HN GLY 58 15.04 +/- 4.31 20.912% * 0.2657% (0.25 0.02 0.02) = 0.090% Distance limit 4.89 A violated in 11 structures by 2.64 A, kept. Peak 1067 (2.90, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.693, support = 3.42, residual support = 15.5: O HA1 GLY 58 - HN GLY 58 2.49 +/- 0.24 92.427% * 99.8133% (0.69 10.0 3.42 15.54) = 99.995% kept HB2 HIS+ 98 - HN GLY 58 13.83 +/- 4.82 2.015% * 0.1425% (0.99 1.0 0.02 0.02) = 0.003% HE3 LYS+ 60 - HN GLY 58 8.90 +/- 2.20 4.753% * 0.0250% (0.17 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HN GLY 58 15.77 +/- 4.46 0.805% * 0.0193% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.79 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 = 0.414, support = 3.13, residual support = 13.0: O HA1 GLY 71 - HN GLY 71 2.73 +/- 0.23 70.619% * 83.6475% (0.41 10.0 3.15 13.37) = 97.125% kept HB2 SER 69 - HN GLY 71 6.01 +/- 1.14 11.121% * 15.5713% (0.60 1.0 2.52 1.51) = 2.847% kept HD3 PRO 31 - HN GLY 71 9.55 +/- 3.01 9.099% * 0.0764% (0.37 1.0 0.02 0.02) = 0.011% HA ASN 89 - HN GLY 71 10.01 +/- 3.36 3.975% * 0.0778% (0.38 1.0 0.02 0.02) = 0.005% HA VAL 62 - HN GLY 71 15.19 +/- 3.41 1.206% * 0.1925% (0.94 1.0 0.02 0.02) = 0.004% HA VAL 80 - HN GLY 71 14.42 +/- 3.09 1.094% * 0.1765% (0.86 1.0 0.02 0.02) = 0.003% HB THR 79 - HN GLY 71 17.09 +/- 3.91 1.151% * 0.1316% (0.64 1.0 0.02 0.02) = 0.002% HA THR 39 - HN GLY 71 11.87 +/- 2.19 1.201% * 0.0836% (0.41 1.0 0.02 0.02) = 0.002% HA ILE 48 - HN GLY 71 15.10 +/- 3.15 0.534% * 0.0428% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.89 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 = 3.0, residual support = 17.6: * O HA ALA 70 - HN GLY 71 2.91 +/- 0.50 69.499% * 99.4248% (0.86 10.0 3.00 17.65) = 99.961% kept HA ASN 89 - HN GLY 71 10.01 +/- 3.36 6.047% * 0.1140% (0.99 1.0 0.02 0.02) = 0.010% HA VAL 105 - HN GLY 71 10.68 +/- 3.86 5.558% * 0.1144% (0.99 1.0 0.02 0.02) = 0.009% HA LYS+ 44 - HN GLY 71 12.10 +/- 3.44 8.180% * 0.0752% (0.65 1.0 0.02 0.02) = 0.009% HB THR 106 - HN GLY 71 12.42 +/- 4.92 7.062% * 0.0741% (0.64 1.0 0.02 0.02) = 0.008% HA THR 46 - HN GLY 71 16.18 +/- 3.31 1.927% * 0.0994% (0.86 1.0 0.02 0.02) = 0.003% HA ARG+ 53 - HN GLY 71 23.00 +/- 4.40 0.518% * 0.0603% (0.52 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLY 71 18.64 +/- 3.62 0.727% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLY 71 17.94 +/- 2.60 0.482% * 0.0201% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.24, support = 1.56, residual support = 1.5: QG2 VAL 94 - HN GLY 71 5.10 +/- 2.91 40.093% * 34.5818% (0.25 1.57 1.41) = 48.383% kept QD1 ILE 19 - HN GLY 71 5.93 +/- 2.24 32.394% * 28.6822% (0.20 1.64 1.60) = 32.424% kept HG12 ILE 19 - HN GLY 71 7.44 +/- 2.65 15.068% * 35.3870% (0.28 1.44 1.60) = 18.607% kept QG1 VAL 62 - HN GLY 71 12.93 +/- 3.41 12.444% * 1.3490% (0.76 0.02 0.02) = 0.586% kept Distance limit 4.13 A violated in 0 structures by 0.16 A, kept. Peak 1075 (1.47, 8.37, 103.40 ppm): 3 chemical-shift based assignments, quality = 0.643, support = 4.05, residual support = 17.6: QB ALA 70 - HN GLY 71 2.79 +/- 0.83 91.755% * 99.0414% (0.64 4.05 17.65) = 99.957% kept HB3 LEU 67 - HN GLY 71 10.63 +/- 1.55 4.113% * 0.7549% (0.99 0.02 0.02) = 0.034% HG LEU 74 - HN GLY 71 9.86 +/- 1.55 4.132% * 0.2037% (0.27 0.02 0.02) = 0.009% Distance limit 4.76 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 = 0.96, support = 4.23, residual support = 15.0: * HN LYS+ 72 - HN GLY 71 2.74 +/- 0.74 97.427% * 99.8781% (0.96 4.23 14.96) = 99.997% kept HN LEU 43 - HN GLY 71 11.10 +/- 1.70 2.573% * 0.1219% (0.25 0.02 0.02) = 0.003% Distance limit 4.60 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 = 3.57, residual support = 17.6: * HN ALA 70 - HN GLY 71 3.57 +/- 0.97 98.655% * 99.4425% (0.94 3.57 17.65) = 99.992% kept HE1 TRP 51 - HN GLY 71 18.78 +/- 3.22 1.345% * 0.5575% (0.94 0.02 0.02) = 0.008% Distance limit 5.07 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 = 0.436, support = 1.67, residual support = 1.46: HA SER 69 - HN GLY 71 5.23 +/- 1.08 35.530% * 75.2993% (0.45 1.84 1.51) = 87.948% kept HA ILE 19 - HN GLY 71 8.26 +/- 2.29 15.254% * 15.6749% (0.25 0.69 1.60) = 7.860% kept HA GLN 102 - HN GLY 71 10.06 +/- 3.71 15.032% * 6.8074% (0.60 0.12 0.02) = 3.364% kept HA ALA 33 - HN GLY 71 10.39 +/- 3.28 12.446% * 1.1086% (0.60 0.02 0.02) = 0.454% kept HA HIS+ 98 - HN GLY 71 11.33 +/- 2.95 9.606% * 0.8194% (0.45 0.02 0.02) = 0.259% kept HA ASN 89 - HN GLY 71 10.01 +/- 3.36 12.132% * 0.2904% (0.16 0.02 0.02) = 0.116% 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): 6 chemical-shift based assignments, quality = 0.941, support = 1.44, residual support = 0.71: HA ASN 15 - HN THR 24 13.29 +/- 8.08 33.522% * 25.3951% (0.96 1.37 0.98) = 41.303% kept HA ASP- 115 - HN THR 24 16.77 +/- 7.93 17.744% * 30.7595% (0.90 1.77 0.58) = 26.480% kept HA PRO 116 - HN THR 24 15.84 +/- 6.60 15.133% * 29.0531% (0.97 1.55 0.59) = 21.332% kept HA LYS+ 113 - HN THR 24 17.45 +/- 7.30 15.197% * 13.7392% (0.95 0.75 0.23) = 10.130% kept HA ASN 89 - HN THR 24 14.69 +/- 4.48 15.470% * 0.9950% (0.25 0.21 0.02) = 0.747% kept HA GLU- 107 - HN THR 24 21.76 +/- 3.89 2.934% * 0.0582% (0.15 0.02 0.02) = 0.008% Distance limit 4.10 A violated in 10 structures by 1.98 A, kept. Peak 1092 (1.54, 9.36, 115.05 ppm): 12 chemical-shift based assignments, quality = 0.875, support = 3.14, residual support = 7.72: QG2 THR 24 - HN THR 24 2.36 +/- 0.67 52.149% * 50.9351% (0.82 3.41 9.43) = 64.843% kept * HB3 LEU 23 - HN THR 24 3.27 +/- 0.95 30.221% * 47.5212% (0.98 2.66 4.59) = 35.059% kept HG13 ILE 29 - HN THR 24 8.17 +/- 2.56 13.003% * 0.2597% (0.71 0.02 0.02) = 0.082% HB3 LEU 90 - HN THR 24 17.24 +/- 5.72 0.760% * 0.2169% (0.59 0.02 0.02) = 0.004% QG2 VAL 80 - HN THR 24 17.43 +/- 4.47 0.458% * 0.2987% (0.82 0.02 0.02) = 0.003% HB3 LEU 9 - HN THR 24 16.15 +/- 4.99 0.515% * 0.2169% (0.59 0.02 0.02) = 0.003% HG LEU 9 - HN THR 24 16.61 +/- 5.44 0.385% * 0.2025% (0.55 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN THR 24 14.87 +/- 4.21 0.778% * 0.0796% (0.22 0.02 0.02) = 0.002% HG LEU 74 - HN THR 24 13.54 +/- 2.79 0.792% * 0.0522% (0.14 0.02 0.02) = 0.001% HG LEU 43 - HN THR 24 16.82 +/- 2.47 0.248% * 0.0994% (0.27 0.02 0.02) = 0.001% HB ILE 19 - HN THR 24 14.26 +/- 2.36 0.381% * 0.0552% (0.15 0.02 0.02) = 0.001% HG LEU 17 - HN THR 24 14.94 +/- 3.71 0.309% * 0.0626% (0.17 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.72, 9.36, 115.05 ppm): 3 chemical-shift based assignments, quality = 0.791, support = 0.02, residual support = 0.02: HB ILE 48 - HN THR 24 12.39 +/- 2.35 26.910% * 38.3410% (0.90 0.02 0.02) = 34.015% kept HB2 GLN 16 - HN THR 24 14.23 +/- 4.62 24.677% * 41.4421% (0.98 0.02 0.02) = 33.716% kept HB3 GLU- 50 - HN THR 24 9.01 +/- 3.79 48.413% * 20.2169% (0.48 0.02 0.02) = 32.268% kept Distance limit 4.33 A violated in 17 structures by 3.19 A, eliminated. Peak unassigned. Peak 1094 (4.09, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 0.177, residual support = 0.02: HA ASN 89 - HN THR 24 14.69 +/- 4.48 18.480% * 74.5223% (0.98 0.21 0.02) = 84.016% kept HB2 SER 49 - HN THR 24 11.92 +/- 3.23 26.521% * 2.4664% (0.33 0.02 0.02) = 3.991% kept HA LYS+ 44 - HN THR 24 15.64 +/- 2.34 11.397% * 5.3414% (0.72 0.02 0.02) = 3.714% kept HA LYS+ 63 - HN THR 24 19.18 +/- 3.08 6.206% * 5.7897% (0.78 0.02 0.02) = 2.192% kept HA ALA 70 - HN THR 24 19.60 +/- 2.94 6.082% * 5.7897% (0.78 0.02 0.02) = 2.148% kept HA VAL 105 - HN THR 24 17.13 +/- 3.53 10.652% * 3.2416% (0.44 0.02 0.02) = 2.107% kept HA THR 46 - HN THR 24 14.90 +/- 2.49 11.971% * 1.6098% (0.22 0.02 0.02) = 1.176% kept HB3 SER 77 - HN THR 24 19.92 +/- 4.08 8.692% * 1.2391% (0.17 0.02 0.02) = 0.657% kept Distance limit 4.69 A violated in 19 structures by 4.38 A, eliminated. Peak unassigned. Peak 1095 (1.91, 9.36, 115.05 ppm): 14 chemical-shift based assignments, quality = 0.922, support = 3.8, residual support = 4.53: HB2 LEU 23 - HN THR 24 3.42 +/- 0.94 63.102% * 87.0269% (0.93 3.86 4.59) = 98.440% kept HB ILE 29 - HN THR 24 8.29 +/- 2.06 12.206% * 4.6097% (0.71 0.27 0.02) = 1.009% kept HB2 PRO 116 - HN THR 24 15.38 +/- 5.81 4.872% * 5.0945% (0.44 0.48 0.59) = 0.445% kept HB3 GLU- 56 - HN THR 24 13.11 +/- 4.12 3.073% * 0.4605% (0.95 0.02 0.02) = 0.025% HB3 GLU- 54 - HN THR 24 12.63 +/- 3.45 3.009% * 0.4140% (0.85 0.02 0.02) = 0.022% HB3 GLN 102 - HN THR 24 13.46 +/- 3.59 2.360% * 0.4280% (0.88 0.02 0.02) = 0.018% HB3 MET 118 - HN THR 24 17.46 +/- 5.41 1.949% * 0.3465% (0.71 0.02 0.02) = 0.012% HG2 PRO 112 - HN THR 24 18.03 +/- 6.09 2.303% * 0.1791% (0.37 0.02 0.02) = 0.007% HD3 LYS+ 63 - HN THR 24 20.40 +/- 3.49 0.651% * 0.4730% (0.97 0.02 0.02) = 0.006% HB3 GLN 16 - HN THR 24 14.43 +/- 5.37 2.429% * 0.0944% (0.19 0.02 0.02) = 0.004% HB2 GLU- 75 - HN THR 24 17.30 +/- 4.24 2.172% * 0.0944% (0.19 0.02 0.02) = 0.004% HB3 PRO 35 - HN THR 24 23.26 +/- 3.90 0.464% * 0.4140% (0.85 0.02 0.02) = 0.003% HG2 GLU- 18 - HN THR 24 15.80 +/- 2.40 0.950% * 0.1327% (0.27 0.02 0.02) = 0.002% HB3 CYS 123 - HN THR 24 22.71 +/- 4.62 0.460% * 0.2323% (0.48 0.02 0.02) = 0.002% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.42, 9.36, 115.05 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 2.57, residual support = 9.42: O HB THR 24 - HN THR 24 2.94 +/- 0.54 40.226% * 52.9234% (0.82 10.0 2.76 9.43) = 51.898% kept * O HA THR 24 - HN THR 24 2.83 +/- 0.08 42.762% * 46.0094% (0.71 10.0 2.37 9.43) = 47.961% kept HA HIS+ 14 - HN THR 24 14.73 +/- 8.48 12.573% * 0.3648% (0.75 1.0 0.15 0.02) = 0.112% kept HA ASN 89 - HN THR 24 14.69 +/- 4.48 2.477% * 0.4613% (0.69 1.0 0.21 0.02) = 0.028% HA LYS+ 66 - HN THR 24 16.51 +/- 2.55 0.271% * 0.0599% (0.93 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN THR 24 19.67 +/- 5.64 0.269% * 0.0550% (0.85 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN THR 24 19.80 +/- 4.47 0.233% * 0.0611% (0.95 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN THR 24 17.16 +/- 2.45 0.223% * 0.0539% (0.83 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN THR 24 12.81 +/- 3.85 0.966% * 0.0111% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1097 (7.60, 9.36, 115.05 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 4.53, residual support = 15.4: * T HN ASP- 25 - HN THR 24 2.65 +/- 0.23 74.228% * 98.4826% (0.95 10.00 4.54 15.45) = 99.798% kept HD21 ASN 15 - HN THR 24 14.21 +/- 8.30 10.093% * 1.3753% (0.55 1.00 0.48 0.98) = 0.189% kept HD21 ASN 57 - HN THR 24 11.67 +/- 3.93 13.444% * 0.0619% (0.59 1.00 0.02 0.02) = 0.011% HE22 GLN 16 - HN THR 24 14.91 +/- 5.99 1.950% * 0.0383% (0.37 1.00 0.02 0.02) = 0.001% HN LYS+ 78 - HN THR 24 20.42 +/- 4.35 0.286% * 0.0420% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1098 (4.27, 8.43, 123.78 ppm): 34 chemical-shift based assignments, quality = 0.988, support = 2.21, residual support = 6.75: * O HA PRO 52 - HN ARG+ 53 3.19 +/- 0.28 61.036% * 97.8874% (0.99 10.0 2.21 6.75) = 99.960% kept HD3 PRO 59 - HN ARG+ 53 9.92 +/- 2.69 4.663% * 0.0979% (0.99 1.0 0.02 0.02) = 0.008% HA GLU- 56 - HN ARG+ 53 8.18 +/- 1.74 5.839% * 0.0515% (0.52 1.0 0.02 0.02) = 0.005% HA GLU- 75 - HN CYS 123 15.19 +/- 6.06 3.138% * 0.0753% (0.76 1.0 0.02 0.02) = 0.004% HA ARG+ 84 - HN CYS 123 14.87 +/- 5.52 2.359% * 0.0966% (0.98 1.0 0.02 0.02) = 0.004% HA2 GLY 114 - HN CYS 123 17.65 +/- 5.32 2.700% * 0.0405% (0.41 1.0 0.02 0.02) = 0.002% HA HIS+ 4 - HN ARG+ 53 18.15 +/-10.39 3.416% * 0.0302% (0.30 1.0 0.02 2.36) = 0.002% HA SER 85 - HN CYS 123 15.63 +/- 3.69 0.878% * 0.0986% (1.00 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN CYS 123 15.44 +/- 5.13 1.124% * 0.0637% (0.64 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN CYS 123 18.40 +/- 4.78 0.654% * 0.0984% (0.99 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN CYS 123 23.09 +/- 7.40 0.644% * 0.0977% (0.99 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ARG+ 53 18.44 +/- 4.02 0.696% * 0.0867% (0.87 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN ARG+ 53 10.82 +/- 2.94 3.444% * 0.0171% (0.17 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN ARG+ 53 16.89 +/- 3.05 0.606% * 0.0970% (0.98 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 123 16.86 +/- 3.03 0.565% * 0.0873% (0.88 1.0 0.02 0.02) = 0.001% HA THR 106 - HN CYS 123 17.99 +/- 4.34 0.691% * 0.0677% (0.68 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN ARG+ 53 22.39 +/- 4.87 0.475% * 0.0977% (0.99 1.0 0.02 0.02) = 0.001% HA SER 85 - HN ARG+ 53 20.82 +/- 4.76 0.442% * 0.0979% (0.99 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN ARG+ 53 20.50 +/- 4.87 0.756% * 0.0515% (0.52 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN CYS 123 18.13 +/- 4.15 0.608% * 0.0519% (0.52 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN ARG+ 53 22.26 +/- 4.99 0.328% * 0.0959% (0.97 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN ARG+ 53 20.26 +/- 3.90 0.379% * 0.0748% (0.76 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 53 23.22 +/- 4.81 0.356% * 0.0672% (0.68 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ARG+ 53 20.46 +/- 3.29 0.366% * 0.0632% (0.64 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN CYS 123 26.40 +/- 6.44 0.190% * 0.0986% (1.00 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN CYS 123 25.06 +/- 5.12 0.185% * 0.0986% (1.00 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN ARG+ 53 22.80 +/- 6.52 0.418% * 0.0402% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ARG+ 53 25.79 +/- 6.56 0.835% * 0.0194% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN CYS 123 26.40 +/- 6.02 0.185% * 0.0519% (0.52 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN CYS 123 20.73 +/- 5.35 0.488% * 0.0195% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN CYS 123 17.60 +/- 3.62 0.616% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN ARG+ 53 19.26 +/- 4.32 0.584% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HN CYS 123 27.53 +/- 4.77 0.135% * 0.0304% (0.31 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN CYS 123 24.90 +/- 5.44 0.199% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.90, 8.43, 123.78 ppm): 26 chemical-shift based assignments, quality = 0.989, support = 1.03, residual support = 2.92: * O HB3 CYS 123 - HN CYS 123 2.84 +/- 0.32 53.107% * 82.4242% (1.00 10.0 1.00 2.23) = 97.214% kept HB3 GLU- 54 - HN ARG+ 53 5.55 +/- 0.51 8.068% * 15.1427% (0.79 1.0 2.31 27.73) = 2.713% kept HD3 LYS+ 63 - HN ARG+ 53 16.03 +/- 5.25 10.905% * 0.0927% (0.56 1.0 0.02 0.02) = 0.022% HB3 MET 118 - HN ARG+ 53 22.31 +/- 6.22 3.515% * 0.1511% (0.91 1.0 0.02 0.02) = 0.012% HB3 GLU- 56 - HN ARG+ 53 8.11 +/- 2.06 5.799% * 0.0558% (0.34 1.0 0.02 0.02) = 0.007% HG3 LYS+ 120 - HN CYS 123 8.58 +/- 1.82 3.289% * 0.0802% (0.48 1.0 0.02 0.02) = 0.006% HB3 PRO 35 - HN CYS 123 25.90 +/- 8.49 6.410% * 0.0367% (0.22 1.0 0.02 0.02) = 0.005% HB3 MET 118 - HN CYS 123 12.62 +/- 2.89 1.320% * 0.1522% (0.92 1.0 0.02 0.02) = 0.004% HB2 LEU 23 - HN ARG+ 53 10.72 +/- 2.43 1.946% * 0.0505% (0.30 1.0 0.02 0.02) = 0.002% HB3 ARG+ 84 - HN CYS 123 15.52 +/- 5.90 1.329% * 0.0739% (0.45 1.0 0.02 0.02) = 0.002% HB2 GLU- 10 - HN ARG+ 53 20.45 +/- 6.71 0.571% * 0.1124% (0.68 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN ARG+ 53 16.91 +/- 4.44 0.484% * 0.1251% (0.76 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN CYS 123 17.04 +/- 4.54 0.442% * 0.1260% (0.76 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HN CYS 123 20.58 +/- 6.38 0.385% * 0.1377% (0.83 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HN ARG+ 53 18.52 +/- 4.39 0.330% * 0.1367% (0.83 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN ARG+ 53 18.88 +/- 3.58 0.291% * 0.1511% (0.91 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HN ARG+ 53 26.75 +/- 6.34 0.231% * 0.1637% (0.99 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN CYS 123 19.69 +/- 4.34 0.201% * 0.1522% (0.92 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN ARG+ 53 25.55 +/- 6.29 0.343% * 0.0797% (0.48 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN CYS 123 27.16 +/- 6.18 0.149% * 0.1320% (0.80 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ARG+ 53 23.11 +/- 5.41 0.182% * 0.0734% (0.44 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HN CYS 123 25.62 +/- 5.02 0.115% * 0.1132% (0.68 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 123 21.18 +/- 4.49 0.228% * 0.0509% (0.31 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN CYS 123 28.42 +/- 6.93 0.121% * 0.0933% (0.56 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN CYS 123 27.48 +/- 6.50 0.109% * 0.0562% (0.34 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN ARG+ 53 24.10 +/- 3.29 0.128% * 0.0364% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.93 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 = 3.62, residual support = 14.1: * O HA ARG+ 53 - HN ARG+ 53 2.77 +/- 0.08 79.005% * 98.7307% (0.95 10.0 3.62 14.13) = 99.981% kept HD2 PRO 59 - HN ARG+ 53 9.82 +/- 3.07 7.314% * 0.0887% (0.86 1.0 0.02 0.02) = 0.008% HA LYS+ 44 - HN CYS 123 21.43 +/- 6.63 3.101% * 0.0574% (0.55 1.0 0.02 0.02) = 0.002% HA2 GLY 71 - HN CYS 123 17.36 +/- 6.72 1.535% * 0.0708% (0.68 1.0 0.02 0.02) = 0.001% HA THR 46 - HN ARG+ 53 13.07 +/- 2.57 1.278% * 0.0703% (0.68 1.0 0.02 0.02) = 0.001% HB2 SER 88 - HN ARG+ 53 19.08 +/- 5.84 1.544% * 0.0459% (0.44 1.0 0.02 0.02) = 0.001% HB THR 106 - HN CYS 123 18.39 +/- 4.67 0.689% * 0.0924% (0.89 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ARG+ 53 18.44 +/- 4.02 0.511% * 0.1011% (0.98 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 123 16.86 +/- 3.03 0.470% * 0.1018% (0.98 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN ARG+ 53 15.18 +/- 2.60 0.759% * 0.0570% (0.55 1.0 0.02 0.02) = 0.001% HB2 SER 88 - HN CYS 123 17.63 +/- 3.55 0.673% * 0.0462% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN CYS 123 17.55 +/- 4.52 0.658% * 0.0424% (0.41 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN CYS 123 27.39 +/- 6.69 0.242% * 0.0994% (0.96 1.0 0.02 0.02) = 0.000% HB THR 106 - HN ARG+ 53 23.25 +/- 4.75 0.235% * 0.0917% (0.89 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN ARG+ 53 22.49 +/- 4.18 0.253% * 0.0703% (0.68 1.0 0.02 0.02) = 0.000% HA THR 46 - HN CYS 123 24.65 +/- 5.38 0.231% * 0.0708% (0.68 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN CYS 123 25.09 +/- 5.49 0.165% * 0.0894% (0.86 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN ARG+ 53 20.78 +/- 4.55 0.327% * 0.0421% (0.41 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN CYS 123 18.50 +/- 6.37 0.616% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN ARG+ 53 21.66 +/- 4.08 0.394% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.22 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 2.85 +/- 0.08 73.561% * 94.9692% (0.76 10.0 1.27 2.23) = 99.576% kept HA LYS+ 55 - HN ARG+ 53 6.13 +/- 0.74 8.549% * 3.2337% (0.98 1.0 0.34 1.68) = 0.394% kept HA ASN 76 - HN CYS 123 15.57 +/- 6.61 10.769% * 0.1109% (0.56 1.0 0.02 0.02) = 0.017% HA SER 77 - HN CYS 123 15.72 +/- 6.76 1.813% * 0.1700% (0.86 1.0 0.02 0.02) = 0.004% HB THR 46 - HN ARG+ 53 14.28 +/- 2.34 0.784% * 0.1928% (0.98 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN CYS 123 15.44 +/- 5.13 1.012% * 0.0774% (0.39 1.0 0.02 0.02) = 0.001% HB THR 46 - HN CYS 123 23.82 +/- 5.93 0.319% * 0.1942% (0.99 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ARG+ 53 18.44 +/- 4.02 0.510% * 0.1159% (0.59 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HN CYS 123 17.00 +/- 7.12 0.957% * 0.0605% (0.31 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 123 16.86 +/- 3.03 0.459% * 0.1167% (0.59 1.0 0.02 0.02) = 0.001% HA CYS 123 - HN ARG+ 53 25.65 +/- 6.31 0.260% * 0.1487% (0.76 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HN CYS 123 26.10 +/- 6.35 0.175% * 0.1942% (0.99 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ARG+ 53 23.83 +/- 4.06 0.170% * 0.1688% (0.86 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ARG+ 53 22.67 +/- 4.02 0.219% * 0.1101% (0.56 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ARG+ 53 20.46 +/- 3.29 0.308% * 0.0768% (0.39 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN ARG+ 53 25.57 +/- 4.15 0.135% * 0.0600% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.17 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 = 0.789, support = 3.26, residual support = 7.92: HD3 PRO 31 - HN LYS+ 32 5.31 +/- 0.29 30.527% * 61.4578% (0.94 3.29 10.02) = 71.444% kept HA1 GLY 30 - HN LYS+ 32 6.00 +/- 0.58 22.435% * 29.0617% (0.41 3.57 2.85) = 24.829% kept HA ASN 89 - HN LYS+ 32 11.32 +/- 3.63 10.143% * 6.6631% (0.41 0.81 1.91) = 2.574% kept HA ILE 48 - HN LYS+ 32 10.91 +/- 2.90 10.624% * 1.6304% (0.29 0.29 0.46) = 0.660% kept HB3 SER 69 - HN LYS+ 32 9.31 +/- 2.94 13.287% * 0.6293% (0.17 0.18 0.02) = 0.318% kept HA1 GLY 71 - HN LYS+ 32 11.02 +/- 3.43 12.199% * 0.3651% (0.92 0.02 0.02) = 0.170% kept HA VAL 80 - HN LYS+ 32 19.23 +/- 3.09 0.784% * 0.1925% (0.48 0.02 0.02) = 0.006% Reference assignment not found: HB3 PRO 31 - HN LYS+ 32 Distance limit 5.01 A violated in 0 structures by 0.02 A, kept. Peak 1103 (1.48, 9.49, 134.56 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.54, residual support = 14.1: O QB ALA 70 - HN ALA 70 2.72 +/- 0.36 79.241% * 99.8155% (1.00 10.0 2.54 14.14) = 99.991% kept HB2 LYS+ 72 - HN ALA 70 7.17 +/- 1.27 6.410% * 0.0341% (0.34 1.0 0.02 2.13) = 0.003% HG3 LYS+ 72 - HN ALA 70 7.29 +/- 1.73 8.581% * 0.0249% (0.25 1.0 0.02 2.13) = 0.003% HB3 LEU 67 - HN ALA 70 8.30 +/- 0.90 3.039% * 0.0566% (0.57 1.0 0.02 0.02) = 0.002% HG LEU 74 - HN ALA 70 10.51 +/- 1.91 2.116% * 0.0239% (0.24 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN ALA 70 17.12 +/- 3.99 0.613% * 0.0448% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1104 (8.00, 7.98, 120.59 ppm): 1 diagonal assignment: * HN LEU 43 - HN LEU 43 (0.68) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 11 chemical-shift based assignments, quality = 0.988, support = 5.52, residual support = 122.1: * O HA LEU 74 - HN LEU 74 2.75 +/- 0.17 71.875% * 89.0790% (0.99 10.0 5.55 123.16) = 99.062% kept HA ASN 89 - HN LEU 74 7.73 +/- 1.66 5.701% * 10.3728% (0.95 1.0 2.43 5.64) = 0.915% kept HB3 CYS 121 - HN LEU 74 13.41 +/- 5.26 4.385% * 0.0873% (0.97 1.0 0.02 5.44) = 0.006% HB THR 96 - HN LEU 74 9.25 +/- 2.19 3.389% * 0.0883% (0.98 1.0 0.02 0.02) = 0.005% HA THR 96 - HN LEU 74 8.21 +/- 2.15 4.328% * 0.0504% (0.56 1.0 0.02 0.02) = 0.003% HB3 SER 77 - HN LEU 74 8.72 +/- 1.49 3.411% * 0.0601% (0.67 1.0 0.02 0.02) = 0.003% HA VAL 122 - HN LEU 74 14.53 +/- 5.25 1.724% * 0.0822% (0.91 1.0 0.02 4.34) = 0.002% HB2 SER 77 - HN LEU 74 9.45 +/- 1.41 2.420% * 0.0434% (0.48 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN LEU 74 14.19 +/- 2.71 0.791% * 0.0802% (0.89 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN LEU 74 13.76 +/- 3.26 0.956% * 0.0366% (0.41 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN LEU 74 14.47 +/- 3.14 1.019% * 0.0197% (0.22 1.0 0.02 0.10) = 0.000% Distance limit 4.65 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 = 0.981, support = 6.11, residual support = 122.7: * O HB2 LEU 74 - HN LEU 74 3.10 +/- 0.57 45.671% * 69.9132% (0.99 10.0 5.55 123.16) = 74.639% kept HG LEU 74 - HN LEU 74 3.47 +/- 0.85 39.960% * 26.7653% (0.97 1.0 7.84 123.16) = 25.001% kept HB ILE 68 - HN LEU 74 10.15 +/- 2.24 4.709% * 3.1324% (0.60 1.0 1.48 6.22) = 0.345% kept HB3 LYS+ 66 - HN LEU 74 13.30 +/- 4.56 5.358% * 0.0698% (0.99 1.0 0.02 1.43) = 0.009% QG2 THR 106 - HN LEU 74 9.88 +/- 2.48 3.802% * 0.0685% (0.97 1.0 0.02 0.91) = 0.006% HG3 PRO 59 - HN LEU 74 17.44 +/- 4.67 0.501% * 0.0508% (0.72 1.0 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1108 (1.28, 8.45, 129.16 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 5.21, residual support = 123.2: * O HB3 LEU 74 - HN LEU 74 3.34 +/- 0.49 48.981% * 76.9862% (0.99 10.0 4.44 123.16) = 77.497% kept HG LEU 74 - HN LEU 74 3.47 +/- 0.85 47.900% * 22.8561% (0.75 1.0 7.84 123.16) = 22.500% kept HG2 LYS+ 32 - HN LEU 74 13.31 +/- 2.97 1.255% * 0.0467% (0.60 1.0 0.02 0.92) = 0.001% HB2 LYS+ 55 - HN LEU 74 18.27 +/- 5.08 0.863% * 0.0643% (0.83 1.0 0.02 0.02) = 0.001% QG2 THR 46 - HN LEU 74 14.20 +/- 2.84 1.001% * 0.0467% (0.60 1.0 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1109 (-0.06, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 5.84, residual support = 123.2: * QD1 LEU 74 - HN LEU 74 3.42 +/- 0.90 100.000% *100.0000% (0.99 5.84 123.16) = 100.000% kept Distance limit 4.68 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 = 2.21, residual support = 15.2: O HB2 ASP- 115 - HN ASP- 115 3.38 +/- 0.59 92.015% * 99.3862% (0.37 10.0 2.21 15.21) = 99.982% kept HB2 ASP- 36 - HN ASP- 115 22.18 +/- 7.36 3.663% * 0.2297% (0.85 1.0 0.02 0.02) = 0.009% HA1 GLY 58 - HN ASP- 115 19.28 +/- 5.51 2.746% * 0.2414% (0.89 1.0 0.02 0.02) = 0.007% HB3 LYS+ 81 - HN ASP- 115 18.28 +/- 3.14 0.815% * 0.0903% (0.33 1.0 0.02 0.02) = 0.001% HG3 PRO 35 - HN ASP- 115 21.47 +/- 5.83 0.761% * 0.0524% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.86 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 = 1.64, residual support = 60.8: O HZ2 TRP 51 - HE1 TRP 51 2.85 +/- 0.00 81.834% * 98.8726% (0.45 10.0 1.64 60.87) = 99.964% kept HN ILE 48 - HE1 TRP 51 10.33 +/- 2.74 6.301% * 0.1309% (0.49 1.0 0.02 2.32) = 0.010% HN VAL 47 - HE1 TRP 51 11.83 +/- 2.80 2.613% * 0.2544% (0.95 1.0 0.02 4.64) = 0.008% QD PHE 34 - HE1 TRP 51 14.41 +/- 3.38 1.783% * 0.2412% (0.90 1.0 0.02 0.02) = 0.005% HZ PHE 34 - HE1 TRP 51 13.77 +/- 3.88 3.452% * 0.1206% (0.45 1.0 0.02 0.02) = 0.005% QE PHE 34 - HE1 TRP 51 12.89 +/- 3.36 3.378% * 0.1206% (0.45 1.0 0.02 0.02) = 0.005% HN ARG+ 84 - HE1 TRP 51 19.68 +/- 5.20 0.639% * 0.2596% (0.97 1.0 0.02 0.02) = 0.002% Distance limit 4.34 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 = 1.77, residual support = 60.9: O HD1 TRP 51 - HE1 TRP 51 2.64 +/- 0.00 100.000% *100.0000% (0.57 10.0 1.77 60.87) = 100.000% kept Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.80, 9.50, 128.89 ppm): 9 chemical-shift based assignments, quality = 0.889, support = 1.37, residual support = 3.58: HA2 GLY 58 - HE1 TRP 51 7.84 +/- 3.59 21.825% * 42.9485% (0.97 1.45 4.06) = 44.432% kept HA1 GLY 58 - HE1 TRP 51 7.39 +/- 3.28 23.411% * 39.2917% (0.88 1.46 4.06) = 43.603% kept HB3 ASN 57 - HE1 TRP 51 8.86 +/- 2.92 15.314% * 15.6627% (0.65 0.79 0.02) = 11.369% kept HB3 ASN 89 - HE1 TRP 51 14.96 +/- 5.13 10.475% * 0.5128% (0.84 0.02 0.02) = 0.255% kept HE3 LYS+ 32 - HE1 TRP 51 15.31 +/- 3.94 6.613% * 0.5506% (0.90 0.02 0.02) = 0.173% kept HB3 ASN 15 - HE1 TRP 51 14.58 +/- 6.10 14.091% * 0.0831% (0.14 0.02 0.02) = 0.055% HB2 ASN 119 - HE1 TRP 51 21.66 +/- 5.78 2.642% * 0.3972% (0.65 0.02 0.02) = 0.050% HE3 LYS+ 111 - HE1 TRP 51 23.33 +/- 6.74 2.143% * 0.4458% (0.73 0.02 0.02) = 0.045% HB3 ASN 119 - HE1 TRP 51 21.23 +/- 5.87 3.486% * 0.1075% (0.18 0.02 0.02) = 0.018% Distance limit 5.33 A violated in 6 structures by 1.28 A, kept. Peak 1115 (2.22, 9.50, 128.89 ppm): 15 chemical-shift based assignments, quality = 0.69, support = 1.42, residual support = 7.69: HB2 GLU- 50 - HE1 TRP 51 7.78 +/- 1.94 15.210% * 41.3406% (0.92 1.83 13.85) = 44.054% kept HG3 GLU- 54 - HE1 TRP 51 6.83 +/- 3.16 22.442% * 11.3654% (0.41 1.13 0.58) = 17.869% kept HA1 GLY 58 - HE1 TRP 51 7.39 +/- 3.28 17.464% * 13.1845% (0.37 1.46 4.06) = 16.131% kept HG2 GLU- 56 - HE1 TRP 51 7.76 +/- 2.71 17.410% * 11.2283% (0.53 0.87 0.31) = 13.696% kept HB3 PRO 52 - HE1 TRP 51 8.96 +/- 1.36 5.568% * 19.6769% (0.98 0.82 10.30) = 7.676% kept HG3 GLU- 18 - HE1 TRP 51 15.78 +/- 4.25 9.333% * 0.4727% (0.97 0.02 0.02) = 0.309% kept HG3 MET 126 - HE1 TRP 51 25.53 +/-10.63 2.667% * 0.3743% (0.76 0.02 0.02) = 0.070% HG3 GLU- 109 - HE1 TRP 51 21.74 +/- 6.18 1.889% * 0.4091% (0.84 0.02 0.02) = 0.054% HG3 MET 118 - HE1 TRP 51 21.01 +/- 6.26 1.576% * 0.4898% (1.00 0.02 0.02) = 0.054% HG3 GLU- 75 - HE1 TRP 51 18.74 +/- 3.34 0.835% * 0.4091% (0.84 0.02 0.02) = 0.024% HG3 GLU- 10 - HE1 TRP 51 17.95 +/- 5.24 1.071% * 0.2773% (0.57 0.02 0.02) = 0.021% HG3 GLU- 107 - HE1 TRP 51 23.78 +/- 4.51 0.473% * 0.4633% (0.95 0.02 0.02) = 0.015% HG2 MET 126 - HE1 TRP 51 26.06 +/-10.44 2.097% * 0.0756% (0.15 0.02 0.02) = 0.011% HB2 LYS+ 113 - HE1 TRP 51 21.10 +/- 7.27 1.002% * 0.1362% (0.28 0.02 0.02) = 0.010% HB VAL 80 - HE1 TRP 51 21.89 +/- 4.26 0.962% * 0.0969% (0.20 0.02 0.02) = 0.007% Distance limit 4.93 A violated in 0 structures by 0.16 A, kept. Peak 1116 (1.91, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.896, support = 0.729, residual support = 7.88: HB3 GLU- 54 - HE1 TRP 51 6.57 +/- 3.36 25.632% * 33.0378% (0.87 0.89 0.58) = 45.543% kept HB3 GLU- 56 - HE1 TRP 51 7.77 +/- 2.99 15.519% * 29.7011% (0.97 0.72 0.31) = 24.788% kept HB2 LEU 23 - HE1 TRP 51 7.04 +/- 1.89 17.773% * 23.1118% (0.95 0.57 32.45) = 22.091% kept HB ILE 29 - HE1 TRP 51 7.75 +/- 1.96 13.526% * 9.4618% (0.73 0.30 5.35) = 6.883% kept HB3 GLN 102 - HE1 TRP 51 14.24 +/- 4.89 8.292% * 0.7691% (0.90 0.02 0.02) = 0.343% kept HG2 PRO 112 - HE1 TRP 51 20.22 +/- 7.42 4.741% * 0.3219% (0.38 0.02 0.02) = 0.082% HG2 GLU- 18 - HE1 TRP 51 16.07 +/- 4.15 4.940% * 0.2384% (0.28 0.02 0.02) = 0.063% HB3 MET 118 - HE1 TRP 51 20.12 +/- 6.04 1.792% * 0.6227% (0.73 0.02 0.02) = 0.060% HD3 LYS+ 63 - HE1 TRP 51 17.19 +/- 4.21 1.281% * 0.8500% (0.99 0.02 0.02) = 0.059% HB3 GLN 16 - HE1 TRP 51 14.74 +/- 4.59 3.877% * 0.1697% (0.20 0.02 0.02) = 0.035% HB2 PRO 116 - HE1 TRP 51 18.14 +/- 5.29 1.117% * 0.3845% (0.45 0.02 0.02) = 0.023% HB3 PRO 35 - HE1 TRP 51 21.87 +/- 3.88 0.398% * 0.7439% (0.87 0.02 0.02) = 0.016% HB2 GLU- 75 - HE1 TRP 51 18.00 +/- 3.37 0.791% * 0.1697% (0.20 0.02 0.02) = 0.007% HB3 CYS 123 - HE1 TRP 51 25.05 +/- 5.57 0.321% * 0.4174% (0.49 0.02 0.02) = 0.007% Distance limit 4.64 A violated in 0 structures by 0.08 A, kept. Peak 1117 (1.75, 9.50, 128.89 ppm): 6 chemical-shift based assignments, quality = 0.413, support = 1.81, residual support = 8.42: HB3 GLU- 50 - HE1 TRP 51 7.25 +/- 2.38 31.484% * 60.7198% (0.41 2.24 13.85) = 55.751% kept HB3 ARG+ 53 - HE1 TRP 51 6.00 +/- 3.75 42.736% * 34.9585% (0.41 1.29 1.60) = 43.569% kept HB2 HIS+ 7 - HE1 TRP 51 17.60 +/- 6.75 5.612% * 1.2718% (0.97 0.02 0.02) = 0.208% kept HB3 GLU- 18 - HE1 TRP 51 15.87 +/- 4.19 12.924% * 0.5418% (0.41 0.02 0.02) = 0.204% kept HB VAL 94 - HE1 TRP 51 17.60 +/- 3.76 4.638% * 1.2917% (0.98 0.02 0.02) = 0.175% kept HB2 ARG+ 84 - HE1 TRP 51 20.45 +/- 5.89 2.605% * 1.2165% (0.92 0.02 0.02) = 0.092% Distance limit 4.48 A violated in 0 structures by 0.18 A, kept. Peak 1118 (1.43, 9.50, 128.89 ppm): 10 chemical-shift based assignments, quality = 0.993, support = 1.16, residual support = 3.95: HG3 LYS+ 55 - HE1 TRP 51 8.34 +/- 2.51 27.824% * 90.9048% (1.00 1.19 4.07) = 97.111% kept HB3 LYS+ 60 - HE1 TRP 51 11.84 +/- 3.96 15.263% * 1.4047% (0.92 0.02 0.02) = 0.823% kept HG LEU 90 - HE1 TRP 51 18.39 +/- 5.19 9.675% * 1.3200% (0.87 0.02 0.02) = 0.490% kept HD3 LYS+ 44 - HE1 TRP 51 15.25 +/- 3.24 8.423% * 1.2710% (0.84 0.02 0.02) = 0.411% kept HD3 LYS+ 113 - HE1 TRP 51 20.95 +/- 7.96 5.203% * 1.5183% (1.00 0.02 0.02) = 0.303% kept QG2 THR 38 - HE1 TRP 51 15.02 +/- 3.52 9.667% * 0.6256% (0.41 0.02 0.02) = 0.232% kept HG3 LYS+ 108 - HE1 TRP 51 23.12 +/- 5.94 4.616% * 1.2710% (0.84 0.02 0.02) = 0.225% kept QB ALA 42 - HE1 TRP 51 14.07 +/- 3.52 9.296% * 0.5191% (0.34 0.02 0.02) = 0.185% kept HG LEU 74 - HE1 TRP 51 14.21 +/- 2.57 6.920% * 0.5400% (0.35 0.02 0.02) = 0.143% kept QB ALA 37 - HE1 TRP 51 19.33 +/- 3.51 3.113% * 0.6256% (0.41 0.02 0.02) = 0.075% Distance limit 5.13 A violated in 10 structures by 2.04 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 = 5.61, residual support = 82.5: * O HA ILE 29 - HN ILE 29 2.87 +/- 0.06 92.031% * 99.5692% (1.00 10.0 5.61 82.53) = 99.994% kept HA ASN 89 - HN ILE 29 11.71 +/- 2.39 1.861% * 0.0843% (0.84 1.0 0.02 0.02) = 0.002% HA PRO 104 - HN ILE 29 12.57 +/- 2.69 1.663% * 0.0864% (0.86 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN ILE 29 12.96 +/- 2.66 1.534% * 0.0848% (0.85 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN ILE 29 18.13 +/- 3.77 0.618% * 0.0893% (0.89 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN ILE 29 14.36 +/- 2.34 0.922% * 0.0409% (0.41 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ILE 29 16.80 +/- 2.36 0.554% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN ILE 29 14.46 +/- 1.64 0.818% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 5.35 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 = 4.43, residual support = 29.1: O HA ASP- 28 - HN ILE 29 2.35 +/- 0.13 100.000% *100.0000% (0.28 10.0 4.43 29.09) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1122 (9.87, 9.03, 115.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1124 (0.83, 9.30, 121.49 ppm): 13 chemical-shift based assignments, quality = 0.993, support = 5.09, residual support = 81.9: * QD1 ILE 29 - HN ILE 29 3.31 +/- 1.02 48.672% * 92.6284% (1.00 5.13 82.53) = 99.279% kept HG LEU 74 - HN ILE 29 9.91 +/- 2.90 3.847% * 4.1007% (0.38 0.60 0.02) = 0.347% kept HB ILE 101 - HN ILE 29 10.54 +/- 3.37 11.892% * 0.5713% (0.41 0.08 0.02) = 0.150% kept QD2 LEU 67 - HN ILE 29 8.99 +/- 1.95 10.007% * 0.3708% (0.22 0.09 0.02) = 0.082% QD2 LEU 17 - HN ILE 29 9.63 +/- 2.33 9.587% * 0.2046% (0.57 0.02 0.12) = 0.043% QG1 VAL 13 - HN ILE 29 11.37 +/- 3.50 3.895% * 0.3543% (0.98 0.02 0.02) = 0.030% QG2 VAL 13 - HN ILE 29 11.27 +/- 3.77 3.836% * 0.2894% (0.80 0.02 0.02) = 0.024% QG1 VAL 94 - HN ILE 29 10.93 +/- 1.71 2.041% * 0.2894% (0.80 0.02 0.02) = 0.013% HG2 LYS+ 113 - HN ILE 29 18.20 +/- 5.38 1.074% * 0.3135% (0.87 0.02 0.02) = 0.007% HG2 LYS+ 117 - HN ILE 29 17.80 +/- 5.82 1.113% * 0.2625% (0.73 0.02 0.02) = 0.006% HG3 LYS+ 113 - HN ILE 29 18.00 +/- 5.22 1.145% * 0.2483% (0.69 0.02 0.02) = 0.006% QD2 LEU 90 - HN ILE 29 12.04 +/- 2.45 1.687% * 0.1621% (0.45 0.02 0.02) = 0.006% HG3 LYS+ 117 - HN ILE 29 17.49 +/- 5.57 1.205% * 0.2046% (0.57 0.02 0.02) = 0.005% Distance limit 5.03 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 = 0.996, support = 5.8, residual support = 81.1: * O HB ILE 29 - HN ILE 29 3.06 +/- 0.63 52.165% * 92.5360% (1.00 10.0 5.89 82.53) = 98.006% kept HB2 LEU 23 - HN ILE 29 6.20 +/- 1.98 14.170% * 6.8259% (0.90 1.0 1.65 11.29) = 1.964% kept HG3 PRO 31 - HN ILE 29 7.19 +/- 1.91 11.753% * 0.0347% (0.37 1.0 0.02 0.16) = 0.008% HB3 GLN 102 - HN ILE 29 10.51 +/- 3.23 6.440% * 0.0415% (0.45 1.0 0.02 0.02) = 0.005% HB3 GLU- 56 - HN ILE 29 12.07 +/- 2.91 2.220% * 0.0803% (0.87 1.0 0.02 0.02) = 0.004% HD3 LYS+ 63 - HN ILE 29 16.12 +/- 3.33 2.625% * 0.0599% (0.65 1.0 0.02 0.02) = 0.003% HB2 PRO 116 - HN ILE 29 14.36 +/- 4.39 1.723% * 0.0830% (0.90 1.0 0.02 0.02) = 0.003% HB3 LYS+ 55 - HN ILE 29 11.86 +/- 2.18 1.960% * 0.0380% (0.41 1.0 0.02 0.02) = 0.002% HB3 GLU- 54 - HN ILE 29 12.62 +/- 3.22 1.685% * 0.0380% (0.41 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN ILE 29 14.31 +/- 3.66 1.051% * 0.0561% (0.61 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN ILE 29 17.73 +/- 4.40 0.500% * 0.0773% (0.83 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN ILE 29 18.00 +/- 2.05 0.381% * 0.0893% (0.96 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN ILE 29 14.52 +/- 4.65 2.352% * 0.0143% (0.15 1.0 0.02 0.02) = 0.001% HB3 MET 118 - HN ILE 29 16.37 +/- 5.27 0.976% * 0.0257% (0.28 1.0 0.02 0.02) = 0.001% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1127 (6.64, 6.64, 110.14 ppm): 1 diagonal assignment: * HE21 GLN 102 - HE21 GLN 102 (0.98) kept Peak 1129 (8.28, 8.28, 120.11 ppm): 2 diagonal assignments: * HN ASN 89 - HN ASN 89 (0.91) kept HN GLN 16 - HN GLN 16 (0.32) kept Peak 1130 (4.37, 8.28, 120.11 ppm): 45 chemical-shift based assignments, quality = 0.653, support = 4.53, residual support = 13.9: O HA ASN 89 - HN ASN 89 2.74 +/- 0.13 29.018% * 72.3009% (0.76 10.0 5.13 11.79) = 77.483% kept O HA SER 88 - HN ASN 89 3.09 +/- 0.52 23.525% * 25.8482% (0.27 10.0 2.48 21.23) = 22.458% kept HA1 GLY 26 - HN GLN 16 13.96 +/- 6.56 8.181% * 0.0436% (0.46 1.0 0.02 0.02) = 0.013% HA2 GLY 26 - HN GLN 16 13.79 +/- 6.30 1.953% * 0.0637% (0.67 1.0 0.02 0.02) = 0.005% HA ASN 57 - HN ASN 89 17.58 +/- 6.08 1.273% * 0.0777% (0.82 1.0 0.02 0.02) = 0.004% HA LYS+ 117 - HN GLN 16 18.63 +/- 5.90 1.414% * 0.0584% (0.62 1.0 0.02 0.02) = 0.003% HA TRP 51 - HN ASN 89 17.60 +/- 4.35 1.381% * 0.0564% (0.60 1.0 0.02 0.02) = 0.003% HA LYS+ 117 - HN ASN 89 11.52 +/- 2.83 0.965% * 0.0806% (0.85 1.0 0.02 0.02) = 0.003% HA VAL 73 - HN ASN 89 9.57 +/- 1.67 0.794% * 0.0930% (0.98 1.0 0.02 0.90) = 0.003% HA2 GLY 26 - HN ASN 89 14.72 +/- 4.16 0.741% * 0.0879% (0.93 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HN GLU- 12 16.47 +/- 7.09 7.114% * 0.0090% (0.10 1.0 0.02 0.02) = 0.002% HA2 GLY 26 - HN GLU- 12 16.31 +/- 6.78 4.310% * 0.0132% (0.14 1.0 0.02 0.02) = 0.002% HA ALA 37 - HN GLU- 12 20.34 +/- 7.89 4.689% * 0.0121% (0.13 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HN ASN 89 15.01 +/- 4.20 0.793% * 0.0601% (0.64 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN GLN 16 12.84 +/- 3.21 0.707% * 0.0673% (0.71 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN GLN 16 11.52 +/- 4.02 0.869% * 0.0524% (0.55 1.0 0.02 0.02) = 0.002% HB3 HIS+ 4 - HN GLN 16 15.79 +/- 5.79 0.586% * 0.0667% (0.70 1.0 0.02 0.02) = 0.001% HA MET 1 - HN GLN 16 18.08 +/- 6.70 0.523% * 0.0515% (0.54 1.0 0.02 0.02) = 0.001% HA THR 38 - HN ASN 89 17.87 +/- 4.72 0.244% * 0.0911% (0.96 1.0 0.02 0.02) = 0.001% HA MET 1 - HN GLU- 12 15.34 +/- 5.72 1.937% * 0.0107% (0.11 1.0 0.02 0.02) = 0.001% HA HIS+ 3 - HN GLN 16 15.53 +/- 5.88 0.572% * 0.0354% (0.37 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN ASN 89 19.60 +/- 5.18 0.193% * 0.0806% (0.85 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN GLN 16 17.36 +/- 5.41 0.377% * 0.0408% (0.43 1.0 0.02 0.02) = 0.001% HA SER 88 - HN GLN 16 13.24 +/- 4.88 0.802% * 0.0187% (0.20 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN ASN 89 17.97 +/- 3.46 0.165% * 0.0858% (0.91 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN GLN 16 17.13 +/- 3.76 0.216% * 0.0584% (0.62 1.0 0.02 0.02) = 0.000% HA MET 1 - HN ASN 89 22.34 +/- 6.73 0.176% * 0.0710% (0.75 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN GLU- 12 22.57 +/- 7.48 1.028% * 0.0121% (0.13 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN GLN 16 18.02 +/- 4.78 0.213% * 0.0562% (0.59 1.0 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN GLU- 12 14.11 +/- 4.02 0.860% * 0.0138% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLN 16 18.48 +/- 4.22 0.190% * 0.0622% (0.66 1.0 0.02 0.02) = 0.000% HA THR 38 - HN GLN 16 16.20 +/- 3.04 0.175% * 0.0660% (0.70 1.0 0.02 0.02) = 0.000% HA HIS+ 3 - HN GLU- 12 12.94 +/- 4.37 1.562% * 0.0073% (0.08 1.0 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN ASN 89 20.75 +/- 5.32 0.121% * 0.0921% (0.97 1.0 0.02 0.02) = 0.000% HA THR 38 - HN GLU- 12 19.68 +/- 6.65 0.489% * 0.0137% (0.14 1.0 0.02 0.02) = 0.000% HA HIS+ 3 - HN ASN 89 20.54 +/- 5.22 0.130% * 0.0489% (0.52 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 12 18.17 +/- 4.67 0.310% * 0.0139% (0.15 1.0 0.02 0.02) = 0.000% HB THR 61 - HN ASN 89 18.19 +/- 3.70 0.263% * 0.0163% (0.17 1.0 0.02 0.02) = 0.000% HB THR 61 - HN GLN 16 18.80 +/- 4.29 0.282% * 0.0118% (0.12 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 12 17.68 +/- 4.53 0.170% * 0.0108% (0.11 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN GLU- 12 19.92 +/- 5.50 0.186% * 0.0085% (0.09 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN GLU- 12 21.25 +/- 5.30 0.127% * 0.0116% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLU- 12 21.88 +/- 4.44 0.111% * 0.0129% (0.14 1.0 0.02 0.02) = 0.000% HA SER 88 - HN GLU- 12 18.90 +/- 5.61 0.150% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HB THR 61 - HN GLU- 12 21.99 +/- 4.89 0.117% * 0.0024% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1131 (7.31, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (6.82, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1133 (6.82, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1134 (7.32, 6.82, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1135 (4.26, 8.82, 115.02 ppm): 19 chemical-shift based assignments, quality = 0.964, support = 3.25, residual support = 9.84: * O HA GLU- 56 - HN ASN 57 3.06 +/- 0.43 39.901% * 89.9311% (0.97 10.0 3.30 10.04) = 97.928% kept HD3 PRO 59 - HN ASN 57 5.16 +/- 1.34 17.127% * 2.9792% (0.59 1.0 1.08 0.02) = 1.393% kept HA PRO 59 - HN ASN 57 6.70 +/- 1.00 5.091% * 3.3740% (0.67 1.0 1.08 0.02) = 0.469% kept HA HIS+ 4 - HN ASN 57 18.57 +/- 9.24 2.142% * 2.9514% (0.85 1.0 0.75 0.02) = 0.173% kept HA GLU- 54 - HN ASN 57 7.26 +/- 1.87 12.371% * 0.0226% (0.24 1.0 0.02 0.02) = 0.008% HA PRO 52 - HN ASN 57 7.98 +/- 2.14 4.880% * 0.0550% (0.59 1.0 0.02 0.02) = 0.007% HA2 GLY 114 - HN ASN 57 21.79 +/- 6.74 2.889% * 0.0858% (0.93 1.0 0.02 0.02) = 0.007% HA VAL 65 - HN ASN 57 13.12 +/- 3.64 2.884% * 0.0623% (0.67 1.0 0.02 0.02) = 0.005% HA SER 49 - HN ASN 57 8.63 +/- 3.06 6.817% * 0.0180% (0.19 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN ASN 57 16.58 +/- 5.03 1.100% * 0.0817% (0.88 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HN ASN 57 17.87 +/- 4.39 0.438% * 0.0876% (0.95 1.0 0.02 0.02) = 0.001% HA SER 85 - HN ASN 57 19.53 +/- 5.92 0.583% * 0.0550% (0.59 1.0 0.02 0.02) = 0.001% HA HIS+ 8 - HN ASN 57 19.89 +/- 5.92 0.996% * 0.0310% (0.33 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN ASN 57 18.36 +/- 4.40 0.385% * 0.0504% (0.54 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN ASN 57 23.58 +/- 6.06 0.287% * 0.0659% (0.71 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN ASN 57 20.49 +/- 5.10 0.355% * 0.0514% (0.55 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN ASN 57 20.99 +/- 5.48 0.276% * 0.0659% (0.71 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN ASN 57 16.50 +/- 5.25 1.031% * 0.0159% (0.17 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ASN 57 20.83 +/- 5.60 0.449% * 0.0159% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1136 (7.06, 7.06, 110.14 ppm): 1 diagonal assignment: * HE21 GLN 16 - HE21 GLN 16 (0.78) kept Peak 1137 (7.63, 7.06, 110.14 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.0, residual support = 9.04: O T HE22 GLN 16 - HE21 GLN 16 1.73 +/- 0.00 99.339% * 99.8833% (0.76 10.0 10.00 1.00 9.04) = 100.000% kept HN ASP- 25 - HE21 GLN 16 15.15 +/- 5.77 0.467% * 0.0360% (0.28 1.0 1.00 0.02 0.02) = 0.000% HD21 ASN 57 - HE21 GLN 16 17.51 +/- 4.25 0.194% * 0.0807% (0.62 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1138 (7.63, 7.63, 110.14 ppm): 1 diagonal assignment: * HE22 GLN 16 - HE22 GLN 16 (0.76) kept Peak 1139 (7.06, 7.63, 110.14 ppm): 3 chemical-shift based assignments, quality = 0.779, support = 1.0, residual support = 9.04: O HE21 GLN 16 - HE22 GLN 16 1.73 +/- 0.00 95.598% * 99.6769% (0.78 10.0 1.00 9.04) = 99.994% kept QE PHE 21 - HE22 GLN 16 10.37 +/- 3.70 3.436% * 0.1170% (0.46 1.0 0.02 0.02) = 0.004% QD TYR 83 - HE22 GLN 16 14.54 +/- 3.92 0.965% * 0.2061% (0.81 1.0 0.02 0.02) = 0.002% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1140 (2.83, 7.63, 110.14 ppm): 4 chemical-shift based assignments, quality = 0.697, support = 0.02, residual support = 0.02: HB3 HIS+ 3 - HE22 GLN 16 15.99 +/- 6.88 32.163% * 34.2599% (0.80 0.02 0.02) = 40.635% kept HA1 GLY 58 - HE22 GLN 16 16.00 +/- 4.33 27.151% * 28.2492% (0.66 0.02 0.02) = 28.285% kept HB3 ASN 119 - HE22 GLN 16 18.46 +/- 7.23 24.300% * 28.8718% (0.67 0.02 0.02) = 25.873% kept HE3 LYS+ 111 - HE22 GLN 16 21.50 +/- 4.41 16.386% * 8.6191% (0.20 0.02 0.02) = 5.208% kept Distance limit 4.21 A violated in 17 structures by 6.06 A, eliminated. Peak unassigned. Peak 1141 (2.83, 7.06, 110.14 ppm): 4 chemical-shift based assignments, quality = 0.662, support = 0.02, residual support = 0.02: HB3 HIS+ 3 - HE21 GLN 16 16.36 +/- 6.79 31.817% * 34.2599% (0.76 0.02 0.02) = 40.480% kept HA1 GLY 58 - HE21 GLN 16 15.88 +/- 4.28 27.607% * 28.2492% (0.63 0.02 0.02) = 28.961% kept HB3 ASN 119 - HE21 GLN 16 18.40 +/- 6.92 23.363% * 28.8718% (0.64 0.02 0.02) = 25.049% kept HE3 LYS+ 111 - HE21 GLN 16 21.21 +/- 4.76 17.213% * 8.6191% (0.19 0.02 0.02) = 5.509% kept Distance limit 4.44 A violated in 17 structures by 6.08 A, eliminated. 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 = 0.794, support = 0.33, residual support = 0.136: HG3 MET 97 - HN PHE 21 9.12 +/- 3.38 41.051% * 50.3146% (0.92 0.29 0.14) = 54.782% kept HA1 GLY 58 - HN PHE 21 9.82 +/- 3.21 35.042% * 46.4322% (0.63 0.39 0.14) = 43.155% kept HE3 LYS+ 60 - HN PHE 21 13.38 +/- 3.88 23.907% * 3.2533% (0.87 0.02 0.02) = 2.063% kept Distance limit 4.63 A violated in 12 structures by 2.21 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 1144 (1.91, 8.94, 123.00 ppm): 14 chemical-shift based assignments, quality = 0.603, support = 3.75, residual support = 29.9: HB ILE 29 - HN PHE 21 4.62 +/- 1.18 32.549% * 89.2728% (0.61 3.83 30.52) = 97.891% kept HB2 PRO 116 - HN PHE 21 12.94 +/- 4.71 7.046% * 4.5876% (0.34 0.35 0.02) = 1.089% kept HB2 LEU 23 - HN PHE 21 6.75 +/- 1.09 14.184% * 0.6669% (0.87 0.02 0.02) = 0.319% kept HB3 GLN 102 - HN PHE 21 8.89 +/- 3.09 12.218% * 0.7420% (0.96 0.02 0.02) = 0.305% kept HB3 GLN 16 - HN PHE 21 9.30 +/- 4.18 15.920% * 0.2138% (0.28 0.02 0.02) = 0.115% kept HB3 MET 118 - HN PHE 21 15.24 +/- 4.79 4.047% * 0.6422% (0.83 0.02 0.02) = 0.088% HG2 GLU- 18 - HN PHE 21 9.47 +/- 1.34 5.381% * 0.2885% (0.37 0.02 0.02) = 0.052% HB3 GLU- 54 - HN PHE 21 14.17 +/- 3.22 1.529% * 0.7273% (0.94 0.02 0.02) = 0.037% HB3 GLU- 56 - HN PHE 21 13.99 +/- 3.11 1.460% * 0.6895% (0.90 0.02 0.02) = 0.034% HD3 LYS+ 63 - HN PHE 21 17.37 +/- 2.74 0.954% * 0.7671% (1.00 0.02 0.02) = 0.025% HB3 PRO 35 - HN PHE 21 16.97 +/- 1.48 0.787% * 0.5876% (0.76 0.02 0.02) = 0.016% HB3 CYS 123 - HN PHE 21 19.89 +/- 4.51 0.732% * 0.4663% (0.61 0.02 0.02) = 0.012% HG2 PRO 112 - HN PHE 21 16.57 +/- 3.91 1.367% * 0.2138% (0.28 0.02 0.02) = 0.010% HB2 GLU- 10 - HN PHE 21 15.46 +/- 3.90 1.827% * 0.1346% (0.17 0.02 0.02) = 0.008% Distance limit 4.91 A violated in 0 structures by 0.08 A, kept. Peak 1145 (0.87, 6.90, 112.68 ppm): 13 chemical-shift based assignments, quality = 0.355, support = 0.655, residual support = 2.12: QG2 VAL 13 - HD22 ASN 15 5.84 +/- 1.83 30.240% * 40.7544% (0.27 0.78 2.66) = 79.393% kept HG LEU 74 - HD22 ASN 15 14.41 +/- 4.68 4.261% * 32.0498% (0.46 0.36 0.02) = 8.798% kept QG2 ILE 100 - HD22 ASN 15 12.28 +/- 4.96 12.056% * 3.6749% (0.97 0.02 0.02) = 2.854% kept QD1 LEU 90 - HD22 ASN 15 12.21 +/- 4.38 12.221% * 3.6182% (0.95 0.02 0.02) = 2.848% kept QG2 VAL 122 - HD22 ASN 15 19.09 +/- 5.74 7.999% * 3.5466% (0.94 0.02 0.02) = 1.827% kept HB ILE 101 - HD22 ASN 15 14.39 +/- 4.91 7.093% * 2.4254% (0.64 0.02 0.02) = 1.108% kept QG2 VAL 47 - HD22 ASN 15 14.41 +/- 4.79 5.741% * 2.4254% (0.64 0.02 0.02) = 0.897% kept HG3 LYS+ 117 - HD22 ASN 15 21.84 +/- 6.63 4.985% * 1.8249% (0.48 0.02 0.02) = 0.586% kept HG2 LYS+ 117 - HD22 ASN 15 22.38 +/- 6.87 6.821% * 1.2789% (0.34 0.02 0.02) = 0.562% kept QG1 VAL 122 - HD22 ASN 15 18.96 +/- 6.17 3.479% * 1.8249% (0.48 0.02 0.02) = 0.409% kept QG1 VAL 40 - HD22 ASN 15 15.98 +/- 3.37 1.795% * 2.7225% (0.72 0.02 0.02) = 0.315% kept QG2 VAL 125 - HD22 ASN 15 20.53 +/- 6.10 1.554% * 2.5753% (0.68 0.02 0.02) = 0.258% kept QG1 VAL 80 - HD22 ASN 15 16.70 +/- 4.66 1.756% * 1.2789% (0.34 0.02 0.02) = 0.145% kept Distance limit 5.50 A violated in 1 structures by 0.32 A, kept. 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 1147 (8.96, 8.96, 124.78 ppm): 2 diagonal assignments: HN THR 96 - HN THR 96 (0.38) kept HN LEU 17 - HN LEU 17 (0.38) kept Peak 1148 (8.76, 8.96, 124.78 ppm): 12 chemical-shift based assignments, quality = 0.374, support = 3.26, residual support = 4.57: T HN PHE 34 - HN LEU 17 8.33 +/- 2.08 10.560% * 86.2868% (0.43 10.00 2.90 0.45) = 68.007% kept HN THR 95 - HN THR 96 4.09 +/- 0.64 40.455% * 10.0195% (0.24 1.00 4.23 14.10) = 30.254% kept HN PHE 34 - HN THR 96 13.11 +/- 4.07 5.941% * 2.2510% (0.63 1.00 0.36 0.02) = 0.998% kept HN SER 69 - HN THR 96 8.81 +/- 3.56 15.066% * 0.3126% (0.14 1.00 0.22 0.02) = 0.351% kept HN THR 95 - HN LEU 17 11.37 +/- 3.74 5.596% * 0.5858% (0.16 1.00 0.36 0.02) = 0.245% kept HN SER 69 - HN LEU 17 10.33 +/- 2.26 5.976% * 0.2102% (0.10 1.00 0.22 0.02) = 0.094% HN ILE 101 - HN LEU 17 11.88 +/- 3.56 9.291% * 0.0269% (0.14 1.00 0.02 0.02) = 0.019% HN VAL 62 - HN THR 96 17.09 +/- 3.91 1.356% * 0.1236% (0.62 1.00 0.02 0.02) = 0.013% HN ILE 101 - HN THR 96 10.86 +/- 1.87 3.172% * 0.0389% (0.20 1.00 0.02 0.02) = 0.009% HN VAL 62 - HN LEU 17 16.63 +/- 3.61 1.140% * 0.0853% (0.43 1.00 0.02 0.02) = 0.007% HN GLU- 56 - HN LEU 17 16.96 +/- 4.11 1.000% * 0.0242% (0.12 1.00 0.02 0.02) = 0.002% HN GLU- 56 - HN THR 96 19.64 +/- 3.20 0.448% * 0.0351% (0.18 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1149 (4.76, 8.96, 124.78 ppm): 18 chemical-shift based assignments, quality = 0.193, support = 2.79, residual support = 7.06: HA ASN 15 - HN LEU 17 5.79 +/- 1.01 24.157% * 48.6960% (0.21 2.98 6.52) = 73.548% kept HA ASN 89 - HN LEU 17 9.73 +/- 4.79 12.469% * 25.2115% (0.12 2.72 11.55) = 19.654% kept HA ASN 89 - HN THR 96 11.39 +/- 2.29 4.604% * 16.4807% (0.17 1.23 0.02) = 4.744% kept HA LYS+ 113 - HN LEU 17 17.58 +/- 5.72 3.162% * 3.0515% (0.11 0.36 0.02) = 0.603% kept HA PRO 116 - HN THR 96 16.44 +/- 5.37 6.458% * 0.4358% (0.28 0.02 0.02) = 0.176% kept HA VAL 40 - HN THR 96 13.99 +/- 3.60 3.271% * 0.7783% (0.51 0.02 0.02) = 0.159% kept HA HIS+ 5 - HN THR 96 22.48 +/- 6.69 3.598% * 0.7058% (0.46 0.02 0.02) = 0.159% kept HA MET 118 - HN LEU 17 17.53 +/- 6.12 4.658% * 0.4873% (0.32 0.02 0.02) = 0.142% kept HA ASP- 115 - HN LEU 17 16.80 +/- 5.00 5.476% * 0.4070% (0.27 0.02 0.02) = 0.139% kept HA LYS+ 113 - HN THR 96 17.36 +/- 6.80 7.333% * 0.2424% (0.16 0.02 0.02) = 0.111% kept HA VAL 40 - HN LEU 17 13.58 +/- 2.89 3.268% * 0.5374% (0.35 0.02 0.02) = 0.110% kept HA ASP- 115 - HN THR 96 16.95 +/- 5.44 2.681% * 0.5895% (0.38 0.02 0.02) = 0.099% HA HIS+ 7 - HN LEU 17 14.40 +/- 5.35 8.116% * 0.1673% (0.11 0.02 0.02) = 0.085% HA HIS+ 5 - HN LEU 17 17.07 +/- 5.06 2.360% * 0.4873% (0.32 0.02 0.02) = 0.072% HA ASN 15 - HN THR 96 15.25 +/- 3.25 2.254% * 0.4731% (0.31 0.02 0.02) = 0.067% HA MET 118 - HN THR 96 18.25 +/- 4.44 1.116% * 0.7058% (0.46 0.02 0.02) = 0.049% HA HIS+ 7 - HN THR 96 20.77 +/- 6.56 3.064% * 0.2424% (0.16 0.02 0.02) = 0.046% HA PRO 116 - HN LEU 17 15.77 +/- 4.77 1.957% * 0.3009% (0.20 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 0 structures by 0.21 A, kept. Peaks: selected : 1112 with diagonal assignment : 136 without assignment possibility : 155 with one assignment possibility : 26 with multiple assignment possibilities : 795 with given assignment possibilities : 0 with unique volume contribution : 204 with multiple volume contributions : 617 eliminated by violation filter : 69 Peaks: selected : 1112 without assignment : 243 with assignment : 869 with unique assignment : 310 with multiple assignment : 559 with reference assignment : 601 with identical reference assignment : 245 with compatible reference assignment : 325 with incompatible reference assignment : 24 with additional reference assignment : 7 with additional assignment : 275 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 6.0 HN ALA 11 3.0 HN HIS+ 14 3.0 HN LEU 17 2.9 HN SER 27 4.4 HN GLU- 45 4.1 HA1 GLY 58 2.5 HN LYS+ 66 3.9 HN SER 69 3.0 HN SER 77 2.8 HA ASN 89 11.9 HN ILE 100 3.0 HN LYS+ 113 5.0