- 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 = 0.216, support = 1.32, residual support = 2.8: HN SER 69 - QD1 LEU 74 6.06 +/- 2.35 52.826% * 23.0029% (0.06 2.18 5.52) = 42.894% kept HN LYS+ 32 - QD1 LEU 74 9.80 +/- 2.99 23.866% * 48.5130% (0.35 0.75 1.02) = 40.869% kept HN LYS+ 60 - QD1 LEU 74 12.62 +/- 3.24 16.621% * 27.1286% (0.29 0.52 0.11) = 15.917% kept HN ASN 57 - QD1 LEU 74 14.90 +/- 2.33 6.687% * 1.3555% (0.37 0.02 0.02) = 0.320% kept Distance limit 5.50 A violated in 7 structures by 0.99 A, kept. Peak 5 (8.60, 1.38, 22.40 ppm): 4 chemical-shift based assignments, quality = 0.567, support = 2.84, residual support = 12.3: HN THR 39 - QG2 THR 39 2.95 +/- 0.78 82.341% * 83.8136% (0.56 2.87 12.43) = 98.720% kept HN LYS+ 20 - QG2 THR 39 9.47 +/- 1.89 5.541% * 15.2578% (0.99 0.30 0.02) = 1.209% kept HN VAL 73 - QG2 THR 39 11.44 +/- 3.79 10.569% * 0.3866% (0.37 0.02 0.02) = 0.058% HN VAL 80 - QG2 THR 39 16.06 +/- 3.92 1.549% * 0.5420% (0.52 0.02 0.02) = 0.012% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 6 (8.47, -0.03, 22.34 ppm): 4 chemical-shift based assignments, quality = 0.211, support = 5.98, residual support = 95.3: HN LEU 74 - QD1 LEU 74 2.61 +/- 0.93 76.323% * 98.3970% (0.21 5.99 95.43) = 99.843% kept HN GLY 92 - QD1 LEU 74 8.85 +/- 2.43 11.345% * 0.6121% (0.39 0.02 0.02) = 0.092% HN GLU- 18 - QD1 LEU 74 7.70 +/- 2.67 11.500% * 0.3788% (0.24 0.02 0.02) = 0.058% HN GLU- 107 - QD1 LEU 74 16.85 +/- 4.87 0.833% * 0.6121% (0.39 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 7 (7.34, 4.28, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (7.21, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (7.07, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.294, support = 2.89, residual support = 20.8: T QD TYR 83 - QD1 LEU 74 4.15 +/- 1.09 78.555% * 99.9689% (0.29 10.00 2.89 20.81) = 99.991% kept QE PHE 21 - QD1 LEU 74 8.09 +/- 1.60 21.445% * 0.0311% (0.09 1.00 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.07 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): 3 chemical-shift based assignments, quality = 0.353, support = 0.02, residual support = 0.02: HA MET 97 - HB2 SER 49 16.42 +/- 3.59 37.334% * 58.8286% (0.46 0.02 0.02) = 63.082% kept HA GLU- 107 - HB2 SER 49 21.11 +/- 7.42 30.682% * 24.1852% (0.19 0.02 0.02) = 21.313% kept HA THR 95 - HB2 SER 49 17.66 +/- 4.38 31.984% * 16.9863% (0.13 0.02 0.02) = 15.604% kept Distance limit 5.37 A violated in 18 structures by 8.38 A, eliminated. Peak unassigned. Peak 15 (4.83, 3.86, 63.83 ppm): 4 chemical-shift based assignments, quality = 0.611, support = 0.02, residual support = 0.02: HA MET 97 - HB3 SER 77 16.89 +/- 3.23 28.731% * 53.9294% (0.82 0.02 0.02) = 58.428% kept HA GLU- 107 - HB3 SER 77 21.41 +/- 7.96 22.531% * 28.9466% (0.44 0.02 0.02) = 24.593% kept HA MET 97 - HB3 SER 88 16.17 +/- 2.69 30.757% * 11.1430% (0.17 0.02 0.02) = 12.924% kept HA GLU- 107 - HB3 SER 88 24.88 +/- 7.74 17.981% * 5.9810% (0.09 0.02 0.02) = 4.055% kept Distance limit 5.50 A violated in 20 structures by 6.99 A, eliminated. Peak unassigned. Peak 16 (4.79, 1.38, 22.41 ppm): 1 chemical-shift based assignment, quality = 0.219, support = 0.02, residual support = 0.02: HA GLU- 107 - QG2 THR 39 19.79 +/- 3.32 100.000% *100.0000% (0.22 0.02 0.02) = 100.000% kept Distance limit 4.43 A violated in 20 structures by 15.36 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): 12 chemical-shift based assignments, quality = 0.157, support = 2.85, residual support = 36.0: O HA LYS+ 78 - HG2 LYS+ 78 2.93 +/- 0.57 54.562% * 91.6875% (0.16 10.0 2.84 36.15) = 98.045% kept HA THR 79 - HG2 LYS+ 78 4.64 +/- 0.77 18.004% * 4.7121% (0.05 1.0 3.57 31.79) = 1.663% kept HA SER 77 - HG2 LYS+ 78 6.88 +/- 0.66 5.332% * 1.8627% (0.03 1.0 1.98 13.03) = 0.195% kept HA LYS+ 78 - QG2 THR 39 15.34 +/- 5.31 3.342% * 0.5540% (0.96 1.0 0.02 0.02) = 0.036% HB THR 46 - QG2 THR 39 9.46 +/- 2.42 3.946% * 0.3020% (0.52 1.0 0.02 0.02) = 0.023% HA LEU 17 - QG2 THR 39 10.30 +/- 2.94 5.141% * 0.1772% (0.31 1.0 0.02 0.12) = 0.018% HA LYS+ 55 - QG2 THR 39 14.46 +/- 3.71 1.326% * 0.3020% (0.52 1.0 0.02 0.02) = 0.008% HA THR 79 - QG2 THR 39 16.04 +/- 4.38 1.561% * 0.1596% (0.28 1.0 0.02 0.02) = 0.005% HB THR 46 - HG2 LYS+ 78 17.20 +/- 5.58 2.878% * 0.0500% (0.09 1.0 0.02 0.02) = 0.003% HA SER 77 - QG2 THR 39 14.56 +/- 3.91 1.166% * 0.1136% (0.20 1.0 0.02 0.02) = 0.003% HA LYS+ 55 - HG2 LYS+ 78 20.47 +/- 6.77 1.495% * 0.0500% (0.09 1.0 0.02 0.02) = 0.001% HA LEU 17 - HG2 LYS+ 78 16.55 +/- 4.23 1.245% * 0.0293% (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 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): 16 chemical-shift based assignments, quality = 0.0602, support = 2.23, residual support = 14.7: O T HA SER 88 - HB3 SER 88 2.74 +/- 0.25 65.876% * 93.1914% (0.06 10.0 10.00 2.23 14.75) = 99.854% kept HA LYS+ 60 - HB3 SER 77 15.48 +/- 8.33 13.145% * 0.3918% (0.25 1.0 1.00 0.02 0.02) = 0.084% T HA SER 88 - HB3 SER 77 19.86 +/- 3.42 0.292% * 3.9447% (0.26 1.0 10.00 0.02 0.02) = 0.019% HA TRP 51 - HB3 SER 88 17.40 +/- 7.51 7.542% * 0.0838% (0.05 1.0 1.00 0.02 0.02) = 0.010% HA ALA 37 - HB3 SER 88 18.49 +/- 5.55 3.830% * 0.0934% (0.06 1.0 1.00 0.02 0.02) = 0.006% HA ASN 57 - HB3 SER 77 19.90 +/- 6.92 0.733% * 0.3945% (0.26 1.0 1.00 0.02 0.02) = 0.005% HA THR 38 - HB3 SER 77 18.19 +/- 4.59 0.691% * 0.3740% (0.24 1.0 1.00 0.02 0.02) = 0.004% HA TRP 51 - HB3 SER 77 18.77 +/- 5.78 0.704% * 0.3546% (0.23 1.0 1.00 0.02 0.02) = 0.004% HA2 GLY 26 - HB3 SER 77 18.17 +/- 6.23 0.815% * 0.2716% (0.18 1.0 1.00 0.02 0.02) = 0.004% HA THR 38 - HB3 SER 88 17.20 +/- 5.25 1.948% * 0.0884% (0.06 1.0 1.00 0.02 0.02) = 0.003% HA ALA 37 - HB3 SER 77 19.68 +/- 4.79 0.402% * 0.3953% (0.26 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 60 - HB3 SER 88 18.09 +/- 6.91 1.168% * 0.0926% (0.06 1.0 1.00 0.02 0.02) = 0.002% HA ASN 57 - HB3 SER 88 21.57 +/- 8.38 1.118% * 0.0932% (0.06 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 26 - HB3 SER 77 18.62 +/- 6.53 0.665% * 0.1349% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - HB3 SER 88 18.24 +/- 6.06 0.585% * 0.0642% (0.04 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 26 - HB3 SER 88 18.75 +/- 5.65 0.488% * 0.0319% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 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): 1 diagonal assignment: HB2 SER 49 - HB2 SER 49 (0.65) kept Peak 29 (4.02, 1.38, 22.37 ppm): 6 chemical-shift based assignments, quality = 0.429, support = 1.05, residual support = 12.5: O HB THR 39 - QG2 THR 39 2.16 +/- 0.01 91.183% * 63.6660% (0.41 10.0 1.00 12.43) = 96.625% kept HB THR 38 - QG2 THR 39 5.70 +/- 0.60 5.600% * 36.1807% (0.99 1.0 2.36 14.60) = 3.373% kept HB3 SER 85 - QG2 THR 39 13.57 +/- 3.74 1.406% * 0.0690% (0.22 1.0 0.02 0.02) = 0.002% HB THR 38 - HG2 LYS+ 78 19.94 +/- 5.71 0.828% * 0.0514% (0.17 1.0 0.02 0.02) = 0.001% HB THR 39 - HG2 LYS+ 78 18.93 +/- 5.97 0.484% * 0.0213% (0.07 1.0 0.02 0.02) = 0.000% HB3 SER 85 - HG2 LYS+ 78 13.86 +/- 2.33 0.499% * 0.0116% (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 30 (3.95, -0.03, 22.35 ppm): 3 chemical-shift based assignments, quality = 0.18, support = 4.35, residual support = 94.5: HA LEU 74 - QD1 LEU 74 3.16 +/- 0.51 79.229% * 91.5856% (0.18 4.39 95.43) = 99.068% kept HA ALA 93 - QD1 LEU 74 8.90 +/- 2.29 6.545% * 6.6973% (0.24 0.24 0.02) = 0.598% kept HB THR 96 - QD1 LEU 74 9.13 +/- 3.15 14.226% * 1.7171% (0.15 0.10 0.02) = 0.334% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.88, 4.05, 63.82 ppm): 5 chemical-shift based assignments, quality = 0.424, support = 1.22, residual support = 0.502: HB3 SER 77 - HB2 SER 49 14.62 +/- 5.83 25.990% * 38.3574% (0.30 1.84 0.99) = 41.402% kept HD2 PRO 86 - HB2 SER 49 12.71 +/- 8.40 24.183% * 27.3987% (0.81 0.49 0.13) = 27.518% kept HB3 SER 88 - HB2 SER 49 13.10 +/- 8.46 24.040% * 18.5229% (0.28 0.98 0.19) = 18.493% kept HB2 SER 85 - HB2 SER 49 12.03 +/- 7.86 19.462% * 15.5011% (0.20 1.12 0.17) = 12.529% kept HA THR 96 - HB2 SER 49 17.03 +/- 3.84 6.325% * 0.2198% (0.16 0.02 0.02) = 0.058% Distance limit 3.80 A violated in 14 structures by 2.15 A, kept. Peak 34 (3.86, 3.85, 63.84 ppm): 2 diagonal assignments: HB3 SER 77 - HB3 SER 77 (0.91) kept HB3 SER 88 - HB3 SER 88 (0.20) 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): 4 chemical-shift based assignments, quality = 0.5, support = 0.02, residual support = 0.02: HD2 PRO 104 - HB3 SER 77 15.83 +/- 7.50 28.947% * 45.7046% (0.64 0.02 0.02) = 48.967% kept HD2 PRO 31 - HB3 SER 77 13.88 +/- 4.97 28.797% * 33.1147% (0.46 0.02 0.02) = 35.294% kept HD2 PRO 31 - HB3 SER 88 14.04 +/- 4.79 27.703% * 8.8988% (0.12 0.02 0.02) = 9.124% kept HD2 PRO 104 - HB3 SER 88 20.24 +/- 5.54 14.553% * 12.2820% (0.17 0.02 0.02) = 6.615% kept Distance limit 5.32 A violated in 15 structures by 3.41 A, eliminated. Peak unassigned. Peak 39 (3.52, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (3.53, -0.03, 22.30 ppm): 1 chemical-shift based assignment, quality = 0.355, support = 0.02, residual support = 0.02: HA LYS+ 44 - QD1 LEU 74 10.71 +/- 2.44 100.000% *100.0000% (0.36 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 5.21 A, eliminated. Peak unassigned. 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): 9 chemical-shift based assignments, quality = 0.405, support = 0.972, residual support = 0.752: HG2 GLU- 56 - QG2 VAL 62 10.11 +/- 3.66 14.859% * 60.6291% (0.41 1.30 1.03) = 61.104% kept HB VAL 80 - QG2 VAL 62 16.01 +/- 6.92 10.751% * 25.0486% (0.73 0.30 0.10) = 18.265% kept HG3 GLU- 75 - QG2 VAL 73 4.64 +/- 2.28 37.788% * 3.7448% (0.04 0.92 1.02) = 9.598% kept HG3 GLU- 75 - QG2 VAL 62 13.61 +/- 6.67 17.662% * 6.9441% (0.19 0.33 0.02) = 8.318% kept HB VAL 80 - QG2 VAL 73 7.97 +/- 2.29 12.951% * 3.0357% (0.14 0.19 0.02) = 2.666% kept HB VAL 80 - QG2 VAL 99 15.51 +/- 3.08 0.953% * 0.2308% (0.10 0.02 0.02) = 0.015% HG2 GLU- 56 - QG2 VAL 99 15.14 +/- 3.90 1.464% * 0.1295% (0.06 0.02 0.02) = 0.013% HG2 GLU- 56 - QG2 VAL 73 15.52 +/- 3.43 0.915% * 0.1782% (0.08 0.02 0.02) = 0.011% HG3 GLU- 75 - QG2 VAL 99 11.87 +/- 2.67 2.657% * 0.0592% (0.03 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 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): 6 chemical-shift based assignments, quality = 0.338, support = 1.14, residual support = 2.58: T HB3 LYS+ 72 - QD1 LEU 74 5.82 +/- 1.39 37.075% * 87.6723% (0.34 10.00 1.16 2.69) = 94.559% kept HB3 ARG+ 84 - QD1 LEU 74 9.26 +/- 1.87 16.176% * 4.0641% (0.14 1.00 1.32 1.95) = 1.912% kept HB2 PRO 104 - QD1 LEU 74 13.95 +/- 5.27 15.588% * 3.7764% (0.35 1.00 0.49 0.02) = 1.713% kept HB2 LYS+ 66 - QD1 LEU 74 8.42 +/- 3.02 18.868% * 2.7731% (0.21 1.00 0.60 0.02) = 1.522% kept HB3 PRO 59 - QD1 LEU 74 13.79 +/- 3.49 5.151% * 1.0670% (0.15 1.00 0.32 0.02) = 0.160% kept HB2 PRO 59 - QD1 LEU 74 13.15 +/- 3.44 7.141% * 0.6472% (0.09 1.00 0.32 0.02) = 0.134% kept Distance limit 5.50 A violated in 0 structures by 0.16 A, kept. Peak 50 (1.74, 0.95, 22.34 ppm): 15 chemical-shift based assignments, quality = 0.404, support = 1.06, residual support = 3.1: HB ILE 48 - QG2 VAL 62 9.94 +/- 5.59 12.885% * 34.6208% (0.33 1.43 6.26) = 47.067% kept HB2 ARG+ 84 - QG2 VAL 62 15.39 +/- 5.80 7.571% * 36.3704% (0.46 1.07 0.51) = 29.052% kept HB3 GLU- 50 - QG2 VAL 62 11.59 +/- 4.88 11.357% * 8.7075% (0.73 0.16 0.02) = 10.434% kept HB2 ARG+ 84 - QG2 VAL 73 8.29 +/- 2.24 11.765% * 4.4868% (0.09 0.66 0.02) = 5.569% kept HB VAL 94 - QG2 VAL 62 15.09 +/- 5.50 4.201% * 11.3856% (0.57 0.27 0.02) = 5.046% kept HB3 GLU- 18 - QG2 VAL 73 10.19 +/- 3.24 7.816% * 2.4658% (0.12 0.28 0.02) = 2.033% kept HB3 GLU- 18 - QG2 VAL 62 15.07 +/- 3.52 2.411% * 0.8884% (0.60 0.02 0.02) = 0.226% kept HB3 GLU- 18 - QG2 VAL 99 8.63 +/- 3.18 13.498% * 0.1338% (0.09 0.02 0.02) = 0.191% kept HB VAL 94 - QG2 VAL 73 8.07 +/- 1.38 7.005% * 0.1660% (0.11 0.02 0.02) = 0.123% kept HB VAL 94 - QG2 VAL 99 10.50 +/- 3.21 5.750% * 0.1260% (0.09 0.02 0.02) = 0.076% HB ILE 48 - QG2 VAL 73 10.78 +/- 1.80 4.413% * 0.0963% (0.07 0.02 0.02) = 0.045% HB3 GLU- 50 - QG2 VAL 73 13.89 +/- 2.37 1.679% * 0.2143% (0.15 0.02 0.02) = 0.038% HB2 ARG+ 84 - QG2 VAL 99 14.26 +/- 3.85 3.419% * 0.1025% (0.07 0.02 0.02) = 0.037% HB ILE 48 - QG2 VAL 99 13.31 +/- 3.49 4.761% * 0.0731% (0.05 0.02 0.02) = 0.037% HB3 GLU- 50 - QG2 VAL 99 13.24 +/- 2.48 1.469% * 0.1627% (0.11 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 51 (1.68, -0.03, 22.32 ppm): 4 chemical-shift based assignments, quality = 0.141, support = 2.09, residual support = 1.86: HG3 ARG+ 84 - QD1 LEU 74 8.50 +/- 2.20 32.304% * 92.9145% (0.14 2.19 1.95) = 95.027% kept HB3 MET 97 - QD1 LEU 74 8.37 +/- 1.79 35.954% * 2.2052% (0.07 0.10 0.02) = 2.510% kept HB3 LYS+ 81 - QD1 LEU 74 10.19 +/- 1.90 20.121% * 2.4808% (0.40 0.02 0.02) = 1.580% kept HD3 LYS+ 55 - QD1 LEU 74 13.90 +/- 2.85 11.621% * 2.3995% (0.39 0.02 0.02) = 0.883% kept Distance limit 5.50 A violated in 7 structures by 1.27 A, kept. Not enough quality. Peak unassigned. 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): 5 chemical-shift based assignments, quality = 0.201, support = 2.75, residual support = 18.3: HB3 LEU 67 - QD1 LEU 74 5.57 +/- 2.33 30.152% * 62.2571% (0.23 3.35 25.43) = 68.983% kept HB2 LYS+ 72 - QD1 LEU 74 5.21 +/- 1.76 28.504% * 14.4637% (0.12 1.53 2.69) = 15.151% kept HG3 LYS+ 72 - QD1 LEU 74 5.46 +/- 2.17 27.453% * 11.1955% (0.08 1.64 2.69) = 11.295% kept QB ALA 70 - QD1 LEU 74 7.33 +/- 1.66 10.441% * 11.8320% (0.37 0.39 0.02) = 4.540% kept HD3 LYS+ 108 - QD1 LEU 74 18.17 +/- 5.26 3.450% * 0.2517% (0.15 0.02 0.02) = 0.032% 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): 8 chemical-shift based assignments, quality = 0.202, support = 2.12, residual support = 28.8: QG2 THR 79 - HG2 LYS+ 78 2.50 +/- 0.70 75.267% * 42.9905% (0.15 2.30 31.79) = 90.736% kept QG2 THR 61 - QG2 THR 39 11.48 +/- 3.76 4.537% * 35.9300% (0.92 0.32 0.02) = 4.571% kept QG2 THR 96 - QG2 THR 39 9.93 +/- 2.99 9.009% * 17.0163% (0.41 0.34 0.02) = 4.299% kept QG2 THR 79 - QG2 THR 39 13.75 +/- 4.50 4.282% * 2.2791% (0.94 0.02 0.02) = 0.274% kept QG2 THR 95 - QG2 THR 39 10.58 +/- 2.87 2.859% * 1.0802% (0.45 0.02 0.02) = 0.087% QG2 THR 61 - HG2 LYS+ 78 15.48 +/- 6.38 2.730% * 0.3645% (0.15 0.02 0.02) = 0.028% QG2 THR 95 - HG2 LYS+ 78 15.22 +/- 3.71 0.866% * 0.1770% (0.07 0.02 0.02) = 0.004% QG2 THR 96 - HG2 LYS+ 78 16.21 +/- 3.49 0.451% * 0.1623% (0.07 0.02 0.02) = 0.002% Distance limit 4.42 A violated in 0 structures by 0.01 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): 14 chemical-shift based assignments, quality = 0.516, support = 0.679, residual support = 0.6: QG1 VAL 47 - HB3 SER 77 11.44 +/- 6.58 15.206% * 78.2249% (0.50 0.76 0.67) = 88.555% kept QG2 VAL 73 - HB3 SER 77 6.79 +/- 2.30 20.373% * 3.2551% (0.80 0.02 0.02) = 4.937% kept QG2 VAL 99 - HB3 SER 77 13.13 +/- 2.97 5.440% * 3.1906% (0.79 0.02 0.02) = 1.292% kept QD1 LEU 67 - HB3 SER 77 9.78 +/- 4.34 5.237% * 2.3169% (0.57 0.02 0.02) = 0.903% kept QG2 VAL 105 - HB3 SER 77 15.03 +/- 6.28 5.887% * 1.9096% (0.47 0.02 0.02) = 0.837% kept QG1 VAL 80 - HB3 SER 77 7.68 +/- 1.23 12.904% * 0.7509% (0.18 0.02 0.74) = 0.721% kept QD1 LEU 17 - HB3 SER 77 13.95 +/- 3.89 5.312% * 1.6418% (0.40 0.02 0.02) = 0.649% kept QG1 VAL 105 - HB3 SER 77 14.84 +/- 6.28 4.434% * 1.5122% (0.37 0.02 0.02) = 0.499% kept QG2 VAL 62 - HB3 SER 77 14.34 +/- 7.40 10.518% * 0.5907% (0.15 0.02 0.02) = 0.463% kept HG13 ILE 68 - HB3 SER 77 12.75 +/- 3.60 2.298% * 2.5777% (0.63 0.02 0.02) = 0.441% kept QG2 VAL 87 - HB3 SER 77 16.38 +/- 2.92 1.619% * 2.4492% (0.60 0.02 0.02) = 0.295% kept QG2 ILE 29 - HB3 SER 77 12.42 +/- 4.38 5.777% * 0.4565% (0.11 0.02 0.02) = 0.196% kept HG12 ILE 29 - HB3 SER 77 15.78 +/- 4.90 2.571% * 0.6675% (0.16 0.02 0.02) = 0.128% kept HG12 ILE 68 - HB3 SER 77 12.82 +/- 3.77 2.425% * 0.4565% (0.11 0.02 0.02) = 0.082% Distance limit 5.50 A violated in 0 structures by 0.19 A, kept. Peak 69 (0.91, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (0.75, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.73, -0.03, 22.35 ppm): 8 chemical-shift based assignments, quality = 0.303, support = 4.21, residual support = 90.9: O HG LEU 74 - QD1 LEU 74 2.10 +/- 0.02 54.048% * 82.9518% (0.30 10.0 4.31 95.43) = 94.523% kept QD1 ILE 68 - QD1 LEU 74 5.54 +/- 2.09 17.149% * 12.5183% (0.35 1.0 2.64 12.25) = 4.526% kept HG LEU 67 - QD1 LEU 74 6.09 +/- 2.76 16.531% * 1.7973% (0.06 1.0 2.15 25.43) = 0.626% kept QG2 ILE 101 - QD1 LEU 74 7.48 +/- 3.06 6.004% * 2.4942% (0.16 1.0 1.16 3.68) = 0.316% kept QG2 VAL 40 - QD1 LEU 74 10.43 +/- 2.85 1.743% * 0.0923% (0.34 1.0 0.02 0.02) = 0.003% HG3 LYS+ 66 - QD1 LEU 74 8.10 +/- 2.76 2.154% * 0.0731% (0.27 1.0 0.02 0.02) = 0.003% QG2 ILE 48 - QD1 LEU 74 7.98 +/- 2.55 2.065% * 0.0541% (0.20 1.0 0.02 0.02) = 0.002% HG2 PRO 59 - QD1 LEU 74 14.23 +/- 3.52 0.307% * 0.0189% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.70 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 = 0.313, support = 4.64, residual support = 94.1: O T QD2 LEU 74 - QD1 LEU 74 2.04 +/- 0.06 74.313% * 89.6551% (0.31 10.0 10.00 4.68 95.43) = 98.375% kept QG2 ILE 68 - QD1 LEU 74 5.43 +/- 1.75 10.144% * 9.3924% (0.25 1.0 1.00 2.59 12.25) = 1.407% kept QD2 LEU 43 - QD1 LEU 74 7.65 +/- 2.36 15.543% * 0.9525% (0.30 1.0 1.00 0.22 4.17) = 0.219% kept Distance limit 4.38 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 = 0.0517, support = 4.76, residual support = 45.9: HN VAL 62 - QG2 VAL 62 1.88 +/- 0.25 96.697% * 89.4211% (0.05 4.77 46.02) = 99.791% kept HN THR 95 - QG2 VAL 62 15.79 +/- 4.80 1.995% * 8.4571% (0.14 0.16 0.02) = 0.195% kept HN SER 69 - QG2 VAL 62 12.86 +/- 3.14 0.944% * 0.7325% (0.10 0.02 0.02) = 0.008% HN PHE 34 - QG2 VAL 62 17.02 +/- 3.11 0.365% * 1.3892% (0.19 0.02 0.02) = 0.006% Distance limit 4.67 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 = 2.81, residual support = 6.13: HN VAL 80 - QG2 THR 79 4.11 +/- 0.16 82.056% * 96.8492% (0.07 2.81 6.14) = 99.864% kept HN THR 39 - QG2 THR 79 17.12 +/- 4.69 4.574% * 0.7507% (0.07 0.02 0.02) = 0.043% HN VAL 73 - QG2 THR 79 10.54 +/- 1.92 6.778% * 0.4656% (0.04 0.02 0.02) = 0.040% HN LYS+ 20 - QG2 THR 79 16.09 +/- 2.25 1.722% * 1.6413% (0.16 0.02 0.02) = 0.036% HN SER 85 - QG2 THR 79 11.09 +/- 1.24 4.870% * 0.2932% (0.03 0.02 0.02) = 0.018% 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 = 0.129, support = 3.8, residual support = 13.2: HN VAL 73 - QG2 VAL 73 2.62 +/- 0.54 58.208% * 26.5692% (0.07 4.31 15.42) = 85.460% kept HN VAL 73 - QG2 VAL 62 14.28 +/- 4.89 4.886% * 31.7626% (0.43 0.88 0.15) = 8.575% kept HN VAL 80 - QG2 VAL 62 15.87 +/- 6.91 2.574% * 38.3789% (0.53 0.87 0.10) = 5.459% kept HN LYS+ 20 - QG2 VAL 99 7.45 +/- 1.43 3.980% * 0.7277% (0.06 0.15 1.15) = 0.160% kept HN VAL 80 - QG2 VAL 73 7.61 +/- 2.08 13.549% * 0.1501% (0.09 0.02 0.02) = 0.112% kept HN THR 39 - QG2 VAL 62 15.36 +/- 5.00 1.691% * 0.9140% (0.55 0.02 0.02) = 0.085% HN LYS+ 20 - QG2 VAL 62 14.09 +/- 3.28 1.094% * 0.9140% (0.55 0.02 0.02) = 0.055% HN LYS+ 20 - QG2 VAL 73 10.20 +/- 2.68 4.870% * 0.1558% (0.09 0.02 0.02) = 0.042% HN VAL 73 - QG2 VAL 99 10.27 +/- 3.17 5.925% * 0.0782% (0.05 0.02 0.02) = 0.026% HN THR 39 - QG2 VAL 73 12.70 +/- 3.90 2.165% * 0.1558% (0.09 0.02 0.02) = 0.019% HN THR 39 - QG2 VAL 99 13.48 +/- 2.28 0.683% * 0.0987% (0.06 0.02 0.02) = 0.004% HN VAL 80 - QG2 VAL 99 15.62 +/- 2.90 0.376% * 0.0950% (0.06 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 95 (8.45, 4.27, 63.48 ppm): 6 chemical-shift based assignments, quality = 0.205, support = 0.692, residual support = 0.474: HN GLU- 107 - HA PRO 104 7.36 +/- 0.90 38.329% * 24.2907% (0.24 0.52 0.58) = 45.226% kept HN GLU- 75 - HA PRO 104 16.01 +/- 7.14 17.032% * 29.6195% (0.13 1.22 0.83) = 24.506% kept HN ARG+ 53 - HA PRO 104 16.12 +/- 6.80 18.301% * 17.0688% (0.14 0.64 0.02) = 15.174% kept HN LEU 74 - HA PRO 104 16.22 +/- 6.39 10.369% * 24.3026% (0.33 0.38 0.02) = 12.240% kept HN GLU- 18 - HA PRO 104 17.31 +/- 5.08 14.070% * 4.0909% (0.05 0.47 0.02) = 2.796% kept HN GLY 92 - HA PRO 104 22.36 +/- 4.80 1.898% * 0.6274% (0.16 0.02 0.02) = 0.058% Distance limit 4.94 A violated in 10 structures by 1.49 A, kept. Peak 96 (8.48, 0.93, 22.17 ppm): 12 chemical-shift based assignments, quality = 0.223, support = 2.25, residual support = 9.93: HN LEU 74 - QG2 VAL 73 3.54 +/- 0.40 45.178% * 15.3879% (0.02 4.37 22.92) = 42.911% kept HN GLU- 18 - QG1 VAL 47 11.45 +/- 3.80 14.416% * 41.5860% (0.46 0.63 0.16) = 37.006% kept HN GLY 92 - QG2 VAL 62 15.46 +/- 6.55 9.532% * 26.9588% (0.25 0.75 0.21) = 15.861% kept HN LEU 74 - QG1 VAL 47 10.36 +/- 3.60 7.314% * 6.0430% (0.07 0.59 0.02) = 2.728% kept HN LEU 74 - QG2 VAL 62 12.90 +/- 4.85 2.435% * 5.6251% (0.05 0.85 0.02) = 0.846% kept HN GLY 92 - QG2 VAL 73 8.38 +/- 2.60 9.605% * 0.3811% (0.13 0.02 0.02) = 0.226% kept HN GLU- 18 - QG2 VAL 73 9.56 +/- 2.80 5.889% * 0.4472% (0.16 0.02 0.02) = 0.163% kept HN GLY 92 - QG1 VAL 47 13.21 +/- 3.21 1.377% * 1.1173% (0.39 0.02 0.02) = 0.095% HN GLU- 18 - QG2 VAL 62 14.34 +/- 3.66 1.601% * 0.8436% (0.29 0.02 0.02) = 0.083% HN GLU- 107 - QG1 VAL 47 17.34 +/- 4.76 0.690% * 0.8113% (0.28 0.02 0.02) = 0.035% HN GLU- 107 - QG2 VAL 62 17.64 +/- 5.41 0.920% * 0.5220% (0.18 0.02 0.02) = 0.030% HN GLU- 107 - QG2 VAL 73 17.74 +/- 5.67 1.043% * 0.2767% (0.10 0.02 0.02) = 0.018% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 97 (8.26, 4.06, 63.54 ppm): 6 chemical-shift based assignments, quality = 0.052, support = 4.95, residual support = 20.9: O HN SER 49 - HB2 SER 49 3.22 +/- 0.46 69.683% * 95.8087% (0.05 10.0 4.98 21.06) = 99.478% kept HN LEU 67 - HB2 SER 49 11.00 +/- 3.84 9.379% * 3.3944% (0.10 1.0 0.37 0.02) = 0.474% kept HN GLY 58 - HB2 SER 49 12.24 +/- 4.95 14.475% * 0.1417% (0.08 1.0 0.02 0.02) = 0.031% HN ASN 89 - HB2 SER 49 14.31 +/- 7.56 4.470% * 0.1293% (0.07 1.0 0.02 0.02) = 0.009% HN THR 106 - HB2 SER 49 18.94 +/- 6.95 1.301% * 0.3446% (0.19 1.0 0.02 0.02) = 0.007% HN LYS+ 81 - HB2 SER 49 17.66 +/- 3.09 0.693% * 0.1813% (0.10 1.0 0.02 0.02) = 0.002% 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): 8 chemical-shift based assignments, quality = 0.219, support = 0.778, residual support = 0.378: HN SER 49 - QG2 VAL 62 10.57 +/- 5.04 14.926% * 46.8722% (0.25 1.14 0.53) = 47.848% kept HN LEU 67 - QG2 VAL 62 9.06 +/- 2.72 18.897% * 20.5676% (0.21 0.59 0.46) = 26.581% kept HN LYS+ 81 - QG2 VAL 62 16.35 +/- 6.61 8.903% * 15.1727% (0.21 0.44 0.02) = 9.239% kept HN VAL 94 - QG2 VAL 62 15.53 +/- 5.97 13.571% * 7.4090% (0.18 0.25 0.02) = 6.876% kept HN GLU- 45 - QG2 VAL 62 11.45 +/- 4.33 12.557% * 5.7815% (0.11 0.31 0.02) = 4.965% kept HN GLY 58 - QG2 VAL 62 9.81 +/- 2.04 17.391% * 3.4401% (0.23 0.09 0.02) = 4.091% kept HN VAL 105 - QG2 VAL 62 15.18 +/- 4.84 8.524% * 0.5715% (0.17 0.02 0.02) = 0.333% kept HN THR 106 - QG2 VAL 62 17.31 +/- 5.08 5.231% * 0.1852% (0.06 0.02 0.02) = 0.066% Distance limit 5.50 A violated in 8 structures by 1.33 A, kept. Peak 100 (7.85, 0.96, 22.06 ppm): 3 chemical-shift based assignments, quality = 0.0605, support = 5.2, residual support = 32.3: HN LYS+ 63 - QG2 VAL 62 2.67 +/- 0.74 87.198% * 77.2718% (0.06 5.38 33.49) = 96.295% kept HD22 ASN 89 - QG2 VAL 62 16.87 +/- 6.42 11.643% * 22.2174% (0.14 0.66 0.02) = 3.697% kept HN THR 38 - QG2 VAL 62 16.84 +/- 4.56 1.159% * 0.5109% (0.10 0.02 0.02) = 0.008% 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 = 0.543, support = 1.24, residual support = 2.65: HE3 TRP 51 - QG1 VAL 47 8.91 +/- 3.82 31.442% * 69.8381% (0.65 1.31 2.85) = 72.831% kept HE3 TRP 51 - QG2 VAL 47 9.04 +/- 3.78 29.102% * 20.8830% (0.20 1.30 2.85) = 20.157% kept HN ASP- 82 - QG1 VAL 47 12.82 +/- 3.93 22.929% * 9.0686% (0.42 0.26 0.02) = 6.897% kept HN ASP- 82 - QG2 VAL 47 13.43 +/- 3.82 16.526% * 0.2103% (0.13 0.02 0.02) = 0.115% kept Distance limit 5.30 A violated in 10 structures by 2.14 A, kept. Peak 102 (7.33, 0.90, 22.16 ppm): 18 chemical-shift based assignments, quality = 0.579, support = 4.28, residual support = 44.8: HN VAL 47 - QG1 VAL 47 2.77 +/- 0.88 30.756% * 55.8699% (0.68 4.43 46.93) = 70.550% kept HN VAL 47 - QG2 VAL 47 2.91 +/- 0.74 29.873% * 20.1441% (0.24 4.58 46.93) = 24.707% kept HZ2 TRP 51 - QG1 VAL 47 9.50 +/- 3.64 5.111% * 12.4146% (0.93 0.72 2.85) = 2.605% kept HN ARG+ 84 - QG1 VAL 47 10.90 +/- 3.69 6.167% * 3.1135% (0.65 0.26 0.02) = 0.788% kept HZ PHE 34 - QG1 VAL 47 10.94 +/- 4.47 6.862% * 2.4011% (0.93 0.14 0.02) = 0.676% kept HZ2 TRP 51 - QG2 VAL 47 9.64 +/- 3.86 3.420% * 2.7022% (0.32 0.45 2.85) = 0.379% kept QE PHE 34 - QG1 VAL 47 9.95 +/- 3.49 2.754% * 1.7959% (0.93 0.10 0.02) = 0.203% kept HZ PHE 34 - QG2 VAL 47 11.22 +/- 4.38 1.567% * 0.8371% (0.32 0.14 0.02) = 0.054% QD PHE 34 - QG1 VAL 47 10.83 +/- 2.94 0.957% * 0.2780% (0.75 0.02 0.02) = 0.011% HN ARG+ 84 - QG2 VAL 47 11.46 +/- 3.87 2.423% * 0.0831% (0.22 0.02 0.02) = 0.008% QE PHE 34 - QG2 VAL 47 10.11 +/- 3.54 1.593% * 0.1200% (0.32 0.02 0.02) = 0.008% HN ARG+ 84 - QG2 VAL 73 6.64 +/- 1.88 4.131% * 0.0190% (0.05 0.02 0.02) = 0.003% QD PHE 34 - QG2 VAL 47 10.94 +/- 2.85 0.683% * 0.0969% (0.26 0.02 0.02) = 0.003% QE PHE 34 - QG2 VAL 73 10.00 +/- 2.34 1.052% * 0.0274% (0.07 0.02 0.02) = 0.001% QD PHE 34 - QG2 VAL 73 10.23 +/- 2.24 0.961% * 0.0222% (0.06 0.02 0.02) = 0.001% HZ PHE 34 - QG2 VAL 73 11.50 +/- 2.83 0.757% * 0.0274% (0.07 0.02 0.02) = 0.001% HN VAL 47 - QG2 VAL 73 11.94 +/- 2.70 0.703% * 0.0201% (0.05 0.02 0.02) = 0.001% HZ2 TRP 51 - QG2 VAL 73 16.10 +/- 3.10 0.230% * 0.0274% (0.07 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 = 0.542, support = 1.24, residual support = 1.91: QE TYR 83 - QG1 VAL 47 9.62 +/- 3.92 20.177% * 22.5584% (0.89 0.46 0.26) = 27.634% kept HZ3 TRP 51 - QG1 VAL 47 9.51 +/- 4.24 11.555% * 35.3614% (0.85 0.75 2.85) = 24.806% kept QE TYR 83 - QG2 VAL 73 3.52 +/- 1.40 46.721% * 8.5794% (0.06 2.62 2.40) = 24.336% kept HZ3 TRP 51 - QG2 VAL 47 9.66 +/- 4.24 12.465% * 24.5271% (0.31 1.44 2.85) = 18.562% kept QE TYR 83 - QG2 VAL 47 10.26 +/- 3.88 8.615% * 8.9110% (0.32 0.50 0.26) = 4.661% kept HZ3 TRP 51 - QG2 VAL 73 16.08 +/- 3.01 0.467% * 0.0626% (0.06 0.02 0.02) = 0.002% 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): 4 chemical-shift based assignments, quality = 0.108, support = 1.74, residual support = 10.9: HA LYS+ 72 - QG2 VAL 73 4.29 +/- 0.52 73.605% * 40.7864% (0.04 2.24 14.85) = 72.912% kept HA LYS+ 72 - QG2 VAL 62 14.50 +/- 4.96 20.022% * 54.9912% (0.29 0.41 0.12) = 26.741% kept HA ASP- 25 - QG2 VAL 62 17.19 +/- 4.42 3.451% * 3.7214% (0.40 0.02 0.02) = 0.312% kept HA ASP- 25 - QG2 VAL 73 17.44 +/- 3.75 2.922% * 0.5010% (0.05 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.51, 4.09, 63.63 ppm): 5 chemical-shift based assignments, quality = 0.118, support = 0.351, residual support = 0.592: HA SER 77 - HB2 SER 49 15.31 +/- 5.61 13.714% * 50.0367% (0.12 0.47 0.99) = 59.002% kept HA LYS+ 78 - HB2 SER 49 17.04 +/- 4.63 6.289% * 24.7742% (0.08 0.33 0.02) = 13.396% kept HB THR 46 - HB2 SER 49 8.03 +/- 0.98 41.627% * 3.0435% (0.17 0.02 0.02) = 10.893% kept HA LYS+ 55 - HB2 SER 49 9.77 +/- 4.10 33.541% * 3.0435% (0.17 0.02 0.02) = 8.777% kept HA ASN 76 - HB2 SER 49 16.44 +/- 3.80 4.829% * 19.1022% (0.06 0.33 0.02) = 7.931% kept Distance limit 5.50 A violated in 9 structures by 1.40 A, kept. Not enough quality. Peak unassigned. Peak 108 (4.51, 1.10, 22.26 ppm): 5 chemical-shift based assignments, quality = 0.116, support = 2.1, residual support = 25.2: HA LYS+ 78 - QG2 THR 79 3.43 +/- 0.27 64.211% * 46.7547% (0.11 2.28 31.79) = 79.087% kept HA SER 77 - QG2 THR 79 6.32 +/- 0.69 15.490% * 39.6628% (0.14 1.57 0.24) = 16.185% kept HA ASN 76 - QG2 THR 79 6.17 +/- 1.27 14.497% * 12.0795% (0.07 0.91 0.02) = 4.613% kept HB THR 46 - QG2 THR 79 15.64 +/- 4.68 4.432% * 0.7515% (0.21 0.02 0.02) = 0.088% HA LYS+ 55 - QG2 THR 79 18.34 +/- 5.59 1.369% * 0.7515% (0.21 0.02 0.02) = 0.027% Distance limit 4.74 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): 14 chemical-shift based assignments, quality = 0.0142, support = 2.21, residual support = 12.4: HA ALA 91 - QG2 VAL 94 5.25 +/- 1.74 23.533% * 45.8550% (0.02 2.69 15.55) = 63.826% kept HA GLU- 18 - QG2 VAL 94 6.19 +/- 3.56 25.975% * 14.6600% (0.01 1.88 10.89) = 22.523% kept HA ARG+ 84 - QG2 VAL 94 8.94 +/- 2.38 8.941% * 14.7924% (0.02 0.65 0.02) = 7.823% kept HA SER 85 - QG2 VAL 94 9.43 +/- 2.45 5.085% * 11.0026% (0.02 0.60 0.33) = 3.309% kept HA GLU- 56 - QG2 VAL 94 16.37 +/- 4.57 6.876% * 3.2646% (0.03 0.09 0.02) = 1.328% kept HA GLU- 75 - QG2 VAL 94 10.51 +/- 1.05 1.601% * 7.6780% (0.03 0.24 0.02) = 0.727% kept HA VAL 65 - QG2 VAL 94 11.94 +/- 2.78 8.157% * 0.4254% (0.02 0.02 0.02) = 0.205% kept HA PRO 59 - QG2 VAL 94 15.87 +/- 4.35 2.542% * 0.5360% (0.02 0.02 0.02) = 0.081% HA SER 49 - QG2 VAL 94 13.27 +/- 3.28 5.450% * 0.1749% (0.01 0.02 0.02) = 0.056% HA THR 106 - QG2 VAL 94 18.96 +/- 4.82 8.551% * 0.0949% (0.00 0.02 0.02) = 0.048% HD3 PRO 59 - QG2 VAL 94 16.63 +/- 4.28 1.230% * 0.3690% (0.02 0.02 0.02) = 0.027% HA LYS+ 108 - QG2 VAL 94 20.51 +/- 5.73 0.688% * 0.5616% (0.03 0.02 0.02) = 0.023% HA PRO 52 - QG2 VAL 94 16.96 +/- 3.16 0.783% * 0.3690% (0.02 0.02 0.02) = 0.017% HA GLU- 54 - QG2 VAL 94 18.12 +/- 3.64 0.589% * 0.2165% (0.01 0.02 0.02) = 0.008% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.18, 0.93, 22.12 ppm): 8 chemical-shift based assignments, quality = 0.241, support = 0.313, residual support = 1.22: T HA VAL 73 - QG2 VAL 62 13.41 +/- 4.70 6.441% * 80.7554% (0.29 10.00 0.39 0.15) = 63.644% kept HA GLU- 64 - QG2 VAL 62 6.17 +/- 0.87 31.932% * 4.2361% (0.19 1.00 0.30 6.77) = 16.551% kept T HA VAL 73 - QG1 VAL 47 10.49 +/- 2.76 12.929% * 3.5865% (0.25 10.00 0.02 0.02) = 5.673% kept T HA VAL 87 - QG1 VAL 47 11.94 +/- 5.35 13.938% * 2.9905% (0.04 10.00 0.09 0.02) = 5.100% kept T HA GLU- 64 - QG1 VAL 47 11.09 +/- 4.50 12.274% * 2.4041% (0.17 10.00 0.02 0.02) = 3.611% kept T HA VAL 87 - QG2 VAL 62 16.54 +/- 6.29 5.935% * 3.4255% (0.05 10.00 0.09 0.02) = 2.488% kept HA ASP- 82 - QG1 VAL 47 12.56 +/- 3.57 10.626% * 1.8210% (0.10 1.00 0.26 0.02) = 2.367% kept HA ASP- 82 - QG2 VAL 62 15.79 +/- 5.72 5.925% * 0.7810% (0.11 1.00 0.10 0.02) = 0.566% kept Distance limit 4.74 A violated in 1 structures by 0.70 A, kept. Peak 116 (3.84, 0.95, 22.05 ppm): 5 chemical-shift based assignments, quality = 0.105, support = 0.205, residual support = 0.101: HA2 GLY 92 - QG2 VAL 62 16.33 +/- 6.70 15.761% * 48.8747% (0.11 1.00 0.38 0.21) = 43.215% kept T HB3 SER 77 - QG2 VAL 62 14.34 +/- 7.40 28.609% * 15.7747% (0.07 10.00 0.02 0.02) = 25.318% kept HD3 PRO 86 - QG2 VAL 62 15.26 +/- 5.88 13.749% * 20.9689% (0.15 1.00 0.12 0.02) = 16.173% kept HB2 SER 85 - QG2 VAL 62 14.47 +/- 5.77 18.328% * 12.6538% (0.10 1.00 0.11 0.02) = 13.011% kept HB3 SER 88 - QG2 VAL 62 14.93 +/- 6.01 23.554% * 1.7279% (0.08 1.00 0.02 0.02) = 2.283% kept Distance limit 5.19 A violated in 11 structures by 3.68 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 119 (3.72, -0.04, 22.26 ppm): 2 chemical-shift based assignments, quality = 0.202, support = 0.745, residual support = 4.14: HA LEU 43 - QD1 LEU 74 8.22 +/- 2.08 63.939% * 98.8366% (0.20 0.75 4.17) = 99.341% kept HD3 PRO 104 - QD1 LEU 74 12.88 +/- 4.34 36.061% * 1.1634% (0.09 0.02 0.02) = 0.659% kept Distance limit 5.50 A violated in 13 structures by 2.09 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): 8 chemical-shift based assignments, quality = 0.213, support = 3.4, residual support = 45.6: O T HA VAL 62 - QG2 VAL 62 2.96 +/- 0.30 75.377% * 89.3656% (0.21 10.0 10.00 3.42 46.02) = 98.987% kept HA ILE 48 - QG2 VAL 62 10.39 +/- 5.24 7.847% * 6.7000% (0.20 1.0 1.00 1.64 6.26) = 0.773% kept HA VAL 80 - QG2 VAL 62 14.80 +/- 6.40 4.653% * 3.0557% (0.20 1.0 1.00 0.75 0.10) = 0.209% kept T HA VAL 40 - QG2 VAL 62 14.12 +/- 4.33 2.434% * 0.6860% (0.16 1.0 10.00 0.02 0.02) = 0.025% HA1 GLY 71 - QG2 VAL 62 15.29 +/- 4.41 4.332% * 0.0388% (0.09 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 69 - QG2 VAL 62 13.55 +/- 3.44 2.100% * 0.0573% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB THR 79 - QG2 VAL 62 16.91 +/- 6.85 1.817% * 0.0611% (0.15 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 31 - QG2 VAL 62 13.77 +/- 3.66 1.440% * 0.0355% (0.08 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 133 (3.45, 0.73, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 138 (3.08, 0.89, 22.12 ppm): 4 chemical-shift based assignments, quality = 0.622, support = 3.86, residual support = 46.9: O T HA VAL 47 - QG1 VAL 47 2.65 +/- 0.40 43.042% * 77.3476% (0.77 10.0 10.00 3.83 46.93) = 72.762% kept O T HA VAL 47 - QG2 VAL 47 2.35 +/- 0.29 55.290% * 22.5393% (0.22 10.0 10.00 3.94 46.93) = 27.236% kept HB3 ASP- 25 - QG1 VAL 47 11.18 +/- 2.46 0.837% * 0.0876% (0.87 1.0 1.00 0.02 0.02) = 0.002% HB3 ASP- 25 - QG2 VAL 47 11.41 +/- 2.68 0.831% * 0.0255% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.84, 0.93, 22.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 140 (2.48, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 142 (2.46, 0.96, 22.04 ppm): 3 chemical-shift based assignments, quality = 0.0465, support = 0.368, residual support = 0.02: HG3 GLU- 45 - QG2 VAL 62 11.25 +/- 4.50 52.634% * 90.0717% (0.05 0.39 0.02) = 94.709% kept HB VAL 40 - QG2 VAL 62 15.06 +/- 4.82 28.553% * 8.0163% (0.08 0.02 0.02) = 4.573% kept HG3 PRO 35 - QG2 VAL 62 18.99 +/- 3.25 18.813% * 1.9120% (0.02 0.02 0.02) = 0.719% kept Distance limit 5.29 A violated in 16 structures by 4.77 A, eliminated. Peak unassigned. Peak 143 (2.23, 4.28, 63.44 ppm): 9 chemical-shift based assignments, quality = 0.431, support = 0.578, residual support = 0.546: HG3 GLU- 75 - HA PRO 104 15.66 +/- 8.51 14.017% * 36.7351% (0.48 0.82 0.83) = 37.136% kept HG3 GLU- 107 - HA PRO 104 9.33 +/- 2.54 16.131% * 15.8375% (0.45 0.37 0.58) = 18.424% kept HA1 GLY 58 - HA PRO 104 15.69 +/-10.33 16.880% * 15.1294% (0.23 0.69 0.68) = 18.418% kept HG3 GLU- 18 - HA PRO 104 17.73 +/- 5.98 11.392% * 15.9633% (0.47 0.37 0.02) = 13.115% kept HB3 PRO 52 - HA PRO 104 16.50 +/- 7.95 11.469% * 13.3184% (0.52 0.27 0.02) = 11.016% kept HG3 GLU- 54 - HA PRO 104 17.29 +/- 7.80 8.088% * 1.2999% (0.16 0.09 0.02) = 0.758% kept HB2 GLU- 50 - HA PRO 104 15.69 +/- 5.66 11.084% * 0.8145% (0.44 0.02 0.02) = 0.651% kept HG2 GLU- 56 - HA PRO 104 15.45 +/- 7.61 10.297% * 0.6308% (0.34 0.02 0.02) = 0.468% kept HB VAL 80 - HA PRO 104 20.75 +/- 8.04 0.642% * 0.2711% (0.15 0.02 0.02) = 0.013% Distance limit 5.34 A violated in 0 structures by 0.01 A, kept. Peak 144 (2.04, 0.95, 22.08 ppm): 10 chemical-shift based assignments, quality = 0.223, support = 3.55, residual support = 45.6: O T HB VAL 62 - QG2 VAL 62 2.12 +/- 0.01 71.560% * 86.0492% (0.22 10.0 10.00 3.57 46.02) = 99.173% kept T HB2 LYS+ 44 - QG2 VAL 62 12.30 +/- 4.74 4.373% * 4.4416% (0.11 1.0 10.00 0.21 0.02) = 0.313% kept HB3 GLU- 45 - QG2 VAL 62 11.23 +/- 4.43 7.334% * 2.1379% (0.16 1.0 1.00 0.68 0.02) = 0.253% kept T HG3 PRO 86 - QG2 VAL 62 16.11 +/- 6.19 1.685% * 5.1396% (0.22 1.0 10.00 0.12 0.02) = 0.139% kept HB2 GLU- 45 - QG2 VAL 62 11.39 +/- 4.15 3.596% * 2.0268% (0.19 1.0 1.00 0.56 0.02) = 0.117% kept HG2 GLU- 64 - QG2 VAL 62 5.92 +/- 1.13 7.535% * 0.0152% (0.04 1.0 1.00 0.02 6.77) = 0.002% HB3 GLU- 75 - QG2 VAL 62 13.02 +/- 5.95 1.565% * 0.0549% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - QG2 VAL 62 17.74 +/- 6.05 0.493% * 0.0753% (0.20 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 62 12.35 +/- 3.91 1.385% * 0.0172% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 62 14.02 +/- 3.63 0.475% * 0.0423% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.66, 4.28, 63.54 ppm): 5 chemical-shift based assignments, quality = 0.401, support = 0.02, residual support = 0.02: T HG3 ARG+ 84 - HA PRO 104 19.89 +/- 6.37 19.055% * 79.8130% (0.43 10.00 0.02 0.02) = 79.595% kept HB3 MET 97 - HA PRO 104 17.24 +/- 2.92 18.770% * 6.4480% (0.35 1.00 0.02 0.02) = 6.334% kept HB3 ARG+ 22 - HA PRO 104 16.98 +/- 4.02 19.341% * 5.7956% (0.31 1.00 0.02 0.02) = 5.866% kept HD3 LYS+ 55 - HA PRO 104 15.86 +/- 7.56 29.704% * 3.1666% (0.17 1.00 0.02 0.02) = 4.923% kept HB3 LYS+ 81 - HA PRO 104 22.12 +/- 8.04 13.131% * 4.7768% (0.26 1.00 0.02 0.02) = 3.283% kept Distance limit 5.50 A violated in 17 structures by 5.11 A, eliminated. Peak unassigned. Peak 147 (1.19, -0.03, 22.24 ppm): 5 chemical-shift based assignments, quality = 0.253, support = 4.02, residual support = 82.0: O HB2 LEU 74 - QD1 LEU 74 2.60 +/- 0.43 81.230% * 38.8307% (0.23 10.0 1.00 4.08 95.43) = 83.849% kept T HB ILE 68 - QD1 LEU 74 6.43 +/- 1.88 10.015% * 59.8921% (0.36 1.0 10.00 3.74 12.25) = 15.945% kept HB3 LYS+ 66 - QD1 LEU 74 8.04 +/- 2.83 6.240% * 1.2323% (0.25 1.0 1.00 0.60 0.02) = 0.204% kept QG2 THR 106 - QD1 LEU 74 14.88 +/- 4.01 1.178% * 0.0316% (0.19 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - QD1 LEU 74 14.01 +/- 3.31 1.336% * 0.0134% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 150 (0.90, -0.03, 22.25 ppm): 10 chemical-shift based assignments, quality = 0.291, support = 4.07, residual support = 21.0: QD1 LEU 67 - QD1 LEU 74 4.96 +/- 2.53 19.728% * 43.1312% (0.34 4.27 25.43) = 50.595% kept HG13 ILE 68 - QD1 LEU 74 6.64 +/- 2.26 12.904% * 35.7169% (0.32 3.66 12.25) = 27.404% kept QG2 VAL 73 - QD1 LEU 74 4.37 +/- 0.71 19.385% * 18.2565% (0.14 4.31 22.92) = 21.043% kept QG1 VAL 47 - QD1 LEU 74 8.71 +/- 3.21 6.332% * 1.3482% (0.34 0.13 0.02) = 0.508% kept QG2 VAL 105 - QD1 LEU 74 12.24 +/- 4.29 3.378% * 0.9211% (0.34 0.09 0.02) = 0.185% kept QG1 VAL 80 - QD1 LEU 74 6.56 +/- 1.71 11.060% * 0.1650% (0.27 0.02 0.58) = 0.109% kept QG2 VAL 47 - QD1 LEU 74 9.46 +/- 3.27 7.556% * 0.1003% (0.17 0.02 0.02) = 0.045% QG1 VAL 40 - QD1 LEU 74 10.13 +/- 2.83 8.384% * 0.0847% (0.14 0.02 0.02) = 0.042% QG2 VAL 99 - QD1 LEU 74 7.58 +/- 2.25 8.906% * 0.0773% (0.13 0.02 0.02) = 0.041% QG2 VAL 87 - QD1 LEU 74 10.66 +/- 2.13 2.368% * 0.1989% (0.33 0.02 0.02) = 0.028% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 154 (0.12, 0.90, 22.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (-0.03, 0.72, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.00626, support = 0.02, residual support = 0.02: QD1 LEU 74 - QG2 VAL 94 5.84 +/- 1.36 100.000% *100.0000% (0.01 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 5 structures by 0.67 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 157 (8.96, 0.70, 21.70 ppm): 5 chemical-shift based assignments, quality = 0.533, support = 3.35, residual support = 6.75: HN THR 96 - QG2 VAL 94 3.58 +/- 0.74 43.837% * 35.4531% (0.42 4.20 11.34) = 53.692% kept HN LEU 17 - QG2 VAL 94 6.88 +/- 3.86 24.243% * 38.9446% (0.66 2.91 1.81) = 32.618% kept HN MET 97 - QG2 VAL 94 4.98 +/- 0.77 20.773% * 16.6897% (0.73 1.13 0.61) = 11.977% kept HN PHE 21 - QG2 VAL 94 9.08 +/- 1.99 8.870% * 4.4391% (0.33 0.66 0.02) = 1.360% kept HN ARG+ 22 - QG2 VAL 94 11.35 +/- 2.19 2.277% * 4.4734% (0.48 0.46 0.02) = 0.352% kept Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 158 (8.78, 1.11, 21.74 ppm): 12 chemical-shift based assignments, quality = 0.461, support = 3.31, residual support = 19.4: HN THR 95 - QG2 THR 95 3.37 +/- 0.52 43.050% * 43.6645% (0.35 3.84 20.86) = 73.700% kept HN THR 95 - QG2 THR 96 5.32 +/- 0.53 12.325% * 50.6209% (0.80 1.93 16.45) = 24.462% kept HN PHE 34 - QG2 THR 96 8.06 +/- 3.80 18.462% * 1.8439% (0.46 0.12 0.02) = 1.335% kept HN SER 69 - QG2 THR 96 8.46 +/- 2.15 11.464% * 0.4641% (0.71 0.02 0.02) = 0.209% kept HN SER 69 - QG2 THR 95 8.68 +/- 1.84 4.467% * 0.9615% (0.31 0.10 0.02) = 0.168% kept HN THR 95 - QG2 THR 61 15.62 +/- 4.10 1.710% * 0.5860% (0.90 0.02 0.02) = 0.039% HN SER 69 - QG2 THR 61 12.27 +/- 2.55 1.409% * 0.5186% (0.79 0.02 0.02) = 0.029% HN PHE 34 - QG2 THR 95 9.54 +/- 3.12 4.083% * 0.1313% (0.20 0.02 0.02) = 0.021% HN SER 69 - QG2 THR 79 13.43 +/- 2.87 1.330% * 0.3130% (0.48 0.02 0.02) = 0.016% HN THR 95 - QG2 THR 79 15.17 +/- 2.47 0.835% * 0.3536% (0.54 0.02 0.02) = 0.012% HN PHE 34 - QG2 THR 61 16.47 +/- 2.40 0.477% * 0.3385% (0.52 0.02 0.02) = 0.006% HN PHE 34 - QG2 THR 79 17.99 +/- 2.45 0.388% * 0.2043% (0.31 0.02 0.02) = 0.003% 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 = 0.808, support = 4.35, residual support = 16.2: HN THR 95 - QG2 VAL 94 2.59 +/- 0.61 81.090% * 96.3944% (0.81 4.36 16.22) = 99.679% kept HN PHE 34 - QG2 VAL 94 9.16 +/- 2.83 6.376% * 2.9905% (0.17 0.65 0.02) = 0.243% kept HN SER 69 - QG2 VAL 94 6.46 +/- 1.36 11.896% * 0.5104% (0.94 0.02 0.02) = 0.077% HN ASN 57 - QG2 VAL 94 16.70 +/- 4.14 0.638% * 0.1047% (0.19 0.02 0.02) = 0.001% Distance limit 5.44 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 = 0.584, support = 0.564, residual support = 0.259: HN LYS+ 20 - QG2 VAL 94 7.22 +/- 1.67 45.883% * 44.4766% (0.76 0.33 0.21) = 56.177% kept HN SER 85 - QG2 VAL 94 9.05 +/- 2.13 29.082% * 54.1261% (0.36 0.87 0.33) = 43.332% kept HN THR 39 - QG2 VAL 94 11.58 +/- 2.27 16.585% * 0.7397% (0.21 0.02 0.02) = 0.338% kept HN VAL 80 - QG2 VAL 94 12.82 +/- 2.39 8.450% * 0.6575% (0.19 0.02 0.02) = 0.153% kept Distance limit 5.50 A violated in 4 structures by 0.99 A, kept. Peak 161 (8.27, 1.17, 21.82 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 3.53, residual support = 18.9: HN THR 106 - QG2 THR 106 3.29 +/- 0.62 95.411% * 98.2791% (0.20 3.53 18.91) = 99.973% kept HN ASP- 28 - QG2 THR 106 16.73 +/- 4.63 2.549% * 0.5963% (0.21 0.02 0.02) = 0.016% HN ASN 89 - QG2 THR 106 21.68 +/- 5.47 0.865% * 0.9300% (0.33 0.02 0.02) = 0.009% HN ALA 91 - QG2 THR 106 21.64 +/- 5.65 1.176% * 0.1946% (0.07 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): 2 chemical-shift based assignments, quality = 0.948, support = 5.24, residual support = 50.5: HN LEU 43 - QD1 LEU 43 2.74 +/- 0.72 95.506% * 99.9133% (0.95 5.24 50.54) = 99.996% kept HN SER 27 - QD1 LEU 43 9.82 +/- 1.83 4.494% * 0.0867% (0.22 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 163 (7.80, 1.32, 21.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 164 (7.44, 1.12, 21.77 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.23, residual support = 28.4: HN THR 61 - QG2 THR 61 2.44 +/- 0.63 81.659% * 99.1017% (0.69 4.23 28.38) = 99.887% kept HN THR 61 - QG2 THR 96 15.37 +/- 5.18 15.468% * 0.5614% (0.82 0.02 0.02) = 0.107% kept HN THR 61 - QG2 THR 79 16.60 +/- 5.46 1.353% * 0.2323% (0.34 0.02 0.02) = 0.004% HN THR 61 - QG2 THR 95 16.36 +/- 4.25 1.520% * 0.1046% (0.15 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 165 (7.34, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 166 (7.34, -0.11, 21.86 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 1.93, residual support = 7.23: QE PHE 34 - QD1 LEU 43 3.45 +/- 1.11 32.455% * 40.6796% (0.96 2.07 7.25) = 45.362% kept QD PHE 34 - QD1 LEU 43 3.39 +/- 0.85 37.278% * 23.1581% (0.59 1.90 7.25) = 29.661% kept HZ PHE 34 - QD1 LEU 43 4.73 +/- 1.65 21.208% * 33.9658% (0.96 1.73 7.25) = 24.750% kept HN VAL 47 - QD1 LEU 43 8.01 +/- 1.27 3.596% * 1.5454% (0.52 0.15 0.02) = 0.191% kept HZ2 TRP 51 - QD1 LEU 43 11.13 +/- 2.05 1.531% * 0.3937% (0.96 0.02 0.02) = 0.021% HN ARG+ 84 - QD1 LEU 43 12.11 +/- 2.14 1.492% * 0.1955% (0.48 0.02 0.02) = 0.010% HE22 GLN 102 - QD1 LEU 43 11.82 +/- 3.08 2.440% * 0.0620% (0.15 0.02 0.02) = 0.005% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 167 (7.05, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 168 (7.04, -0.10, 21.91 ppm): 2 chemical-shift based assignments, quality = 0.97, support = 2.97, residual support = 9.48: QE PHE 21 - QD1 LEU 43 3.50 +/- 0.93 91.288% * 99.5934% (0.97 2.97 9.48) = 99.961% kept QD TYR 83 - QD1 LEU 43 9.80 +/- 2.05 8.712% * 0.4066% (0.59 0.02 0.02) = 0.039% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 169 (6.87, -0.11, 21.86 ppm): 2 chemical-shift based assignments, quality = 0.601, support = 1.94, residual support = 9.48: QD PHE 21 - QD1 LEU 43 4.18 +/- 1.06 47.530% * 58.1079% (0.55 2.36 9.48) = 55.684% kept HZ PHE 21 - QD1 LEU 43 4.07 +/- 1.41 52.470% * 41.8921% (0.67 1.40 9.48) = 44.316% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 170 (4.84, 0.70, 21.72 ppm): 3 chemical-shift based assignments, quality = 0.258, support = 2.8, residual support = 14.5: HA THR 95 - QG2 VAL 94 3.55 +/- 0.24 82.016% * 59.1293% (0.25 2.96 16.22) = 88.831% kept HA MET 97 - QG2 VAL 94 6.52 +/- 0.75 14.970% * 40.6954% (0.33 1.53 0.61) = 11.159% kept HA GLU- 107 - QG2 VAL 94 20.04 +/- 5.32 3.014% * 0.1753% (0.11 0.02 0.02) = 0.010% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.79, 1.17, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.166, support = 1.83, residual support = 6.19: HA GLU- 107 - QG2 THR 106 4.00 +/- 0.79 97.490% * 99.6093% (0.17 1.83 6.19) = 99.990% kept HA MET 97 - QG2 THR 106 19.40 +/- 4.35 2.510% * 0.3907% (0.06 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.72, 1.11, 21.83 ppm): 12 chemical-shift based assignments, quality = 0.821, support = 0.394, residual support = 0.02: HA PRO 31 - QG2 THR 96 8.74 +/- 2.96 18.165% * 67.0379% (0.87 0.46 0.02) = 83.300% kept HA2 GLY 30 - QG2 THR 95 11.83 +/- 2.88 7.490% * 7.0537% (0.29 0.15 0.02) = 3.614% kept HA THR 39 - QG2 THR 95 12.93 +/- 3.14 9.004% * 4.9080% (0.27 0.11 0.02) = 3.023% kept HA2 GLY 30 - QG2 THR 96 10.69 +/- 3.22 12.779% * 2.6204% (0.79 0.02 0.02) = 2.291% kept HA THR 39 - QG2 THR 96 12.20 +/- 3.39 9.943% * 2.4405% (0.73 0.02 0.02) = 1.660% kept HA THR 39 - QG2 THR 61 14.62 +/- 4.37 7.478% * 2.6984% (0.81 0.02 0.02) = 1.380% kept HA2 GLY 30 - QG2 THR 61 14.10 +/- 3.60 6.228% * 2.8972% (0.87 0.02 0.02) = 1.234% kept HA PRO 31 - QG2 THR 61 13.90 +/- 3.07 5.015% * 3.2234% (0.97 0.02 0.02) = 1.106% kept HA PRO 31 - QG2 THR 95 9.80 +/- 2.69 13.758% * 1.0792% (0.32 0.02 0.02) = 1.016% kept HA THR 39 - QG2 THR 79 17.09 +/- 4.60 4.547% * 1.8485% (0.55 0.02 0.02) = 0.575% kept HA PRO 31 - QG2 THR 79 16.35 +/- 3.49 2.696% * 2.2082% (0.66 0.02 0.02) = 0.407% kept HA2 GLY 30 - QG2 THR 79 16.51 +/- 4.58 2.898% * 1.9848% (0.59 0.02 0.02) = 0.394% kept Distance limit 4.88 A violated in 9 structures by 1.57 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 173 (4.52, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 182 (4.37, 1.11, 21.80 ppm): 40 chemical-shift based assignments, quality = 0.243, support = 4.02, residual support = 26.7: O T HB THR 61 - QG2 THR 61 2.17 +/- 0.01 47.792% * 42.0285% (0.18 10.0 10.00 4.25 28.38) = 89.658% kept HA LYS+ 60 - QG2 THR 61 4.41 +/- 0.64 6.722% * 24.7101% (0.83 1.0 1.00 2.59 16.82) = 7.414% kept T HA ALA 37 - QG2 THR 96 11.31 +/- 3.70 2.077% * 11.4319% (0.78 1.0 10.00 0.13 0.02) = 1.060% kept HA ASN 57 - QG2 THR 61 8.36 +/- 2.48 2.956% * 4.7604% (0.74 1.0 1.00 0.56 0.02) = 0.628% kept T HA ALA 37 - QG2 THR 95 12.10 +/- 4.27 1.856% * 4.9360% (0.23 1.0 10.00 0.19 0.02) = 0.409% kept HA VAL 94 - QG2 THR 95 4.98 +/- 0.61 5.129% * 1.3016% (0.04 1.0 1.00 2.74 16.22) = 0.298% kept HA THR 38 - QG2 THR 96 11.52 +/- 3.30 1.144% * 3.1061% (0.91 1.0 1.00 0.30 0.02) = 0.159% kept HA THR 38 - QG2 THR 61 15.75 +/- 4.70 2.278% * 1.0470% (0.90 1.0 1.00 0.10 0.02) = 0.106% kept HA SER 88 - QG2 THR 61 15.96 +/- 6.77 9.612% * 0.1842% (0.81 1.0 1.00 0.02 0.02) = 0.079% HA LYS+ 60 - QG2 THR 96 15.63 +/- 5.19 5.226% * 0.1923% (0.84 1.0 1.00 0.02 0.02) = 0.045% T HA ALA 37 - QG2 THR 61 17.26 +/- 4.11 0.548% * 1.7739% (0.78 1.0 10.00 0.02 0.02) = 0.043% T HB THR 61 - QG2 THR 96 15.47 +/- 5.03 1.178% * 0.4243% (0.19 1.0 10.00 0.02 0.02) = 0.022% HA2 GLY 26 - QG2 THR 61 13.88 +/- 4.42 1.597% * 0.2050% (0.90 1.0 1.00 0.02 0.02) = 0.015% HA THR 38 - QG2 THR 95 12.09 +/- 3.18 0.617% * 0.3800% (0.26 1.0 1.00 0.13 0.02) = 0.010% HA TRP 51 - QG2 THR 61 11.18 +/- 3.45 1.417% * 0.1202% (0.53 1.0 1.00 0.02 0.02) = 0.008% HA1 GLY 26 - QG2 THR 61 14.44 +/- 4.34 1.152% * 0.1459% (0.64 1.0 1.00 0.02 0.02) = 0.008% T HA ALA 37 - QG2 THR 79 19.17 +/- 4.28 0.130% * 1.0529% (0.46 1.0 10.00 0.02 0.02) = 0.006% T HB THR 61 - QG2 THR 79 16.55 +/- 6.16 0.400% * 0.2495% (0.11 1.0 10.00 0.02 0.02) = 0.004% HA SER 88 - QG2 THR 96 13.26 +/- 2.79 0.397% * 0.1860% (0.81 1.0 1.00 0.02 0.02) = 0.003% HA VAL 94 - QG2 THR 96 6.51 +/- 0.62 1.916% * 0.0331% (0.14 1.0 1.00 0.02 11.34) = 0.003% HA TRP 51 - QG2 THR 96 16.92 +/- 3.29 0.462% * 0.1214% (0.53 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 60 - QG2 THR 95 16.59 +/- 4.52 0.904% * 0.0553% (0.24 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 60 - QG2 THR 79 16.27 +/- 5.57 0.413% * 0.1131% (0.50 1.0 1.00 0.02 0.02) = 0.002% HA ASN 57 - QG2 THR 96 18.87 +/- 4.49 0.263% * 0.1717% (0.75 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 26 - QG2 THR 96 14.94 +/- 2.07 0.174% * 0.2069% (0.91 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 26 - QG2 THR 79 18.33 +/- 4.84 0.290% * 0.1217% (0.53 1.0 1.00 0.02 0.02) = 0.002% HA THR 38 - QG2 THR 79 17.75 +/- 4.57 0.277% * 0.1217% (0.53 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 26 - QG2 THR 79 18.59 +/- 5.39 0.373% * 0.0866% (0.38 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 26 - QG2 THR 96 15.38 +/- 2.26 0.163% * 0.1473% (0.64 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - QG2 THR 79 20.02 +/- 5.49 0.221% * 0.1009% (0.44 1.0 1.00 0.02 0.02) = 0.001% HA SER 88 - QG2 THR 95 13.42 +/- 2.85 0.406% * 0.0535% (0.23 1.0 1.00 0.02 0.02) = 0.001% HA VAL 94 - QG2 THR 61 15.75 +/- 4.45 0.469% * 0.0328% (0.14 1.0 1.00 0.02 0.02) = 0.001% HA SER 88 - QG2 THR 79 16.57 +/- 1.93 0.129% * 0.1093% (0.48 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - QG2 THR 95 16.22 +/- 2.92 0.228% * 0.0595% (0.26 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - QG2 THR 95 19.40 +/- 4.75 0.208% * 0.0494% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 19.08 +/- 3.71 0.112% * 0.0714% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 95 16.61 +/- 2.96 0.178% * 0.0424% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 18.10 +/- 3.41 0.150% * 0.0349% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 79 14.59 +/- 2.42 0.199% * 0.0194% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 16.41 +/- 4.26 0.236% * 0.0122% (0.05 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 184 (4.31, 1.17, 21.82 ppm): 6 chemical-shift based assignments, quality = 0.0794, support = 1.76, residual support = 18.8: O T HA THR 106 - QG2 THR 106 2.52 +/- 0.22 88.518% * 90.3894% (0.08 10.0 10.00 1.76 18.91) = 99.622% kept HA PRO 104 - QG2 THR 106 7.16 +/- 0.95 5.561% * 4.4730% (0.28 1.0 1.00 0.28 2.04) = 0.310% kept T HA ILE 29 - QG2 THR 106 16.27 +/- 4.06 0.811% * 4.0241% (0.35 1.0 10.00 0.02 0.02) = 0.041% T HA VAL 94 - QG2 THR 106 21.73 +/- 5.17 2.100% * 0.9039% (0.08 1.0 10.00 0.02 0.02) = 0.024% HA LEU 90 - QG2 THR 106 21.77 +/- 5.82 2.169% * 0.1385% (0.12 1.0 1.00 0.02 0.02) = 0.004% HB THR 61 - QG2 THR 106 18.23 +/- 5.14 0.842% * 0.0711% (0.06 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.17, 1.17, 21.83 ppm): 3 chemical-shift based assignments, quality = 0.195, support = 0.02, residual support = 0.02: HA VAL 73 - QG2 THR 106 17.98 +/- 4.56 35.956% * 43.8877% (0.23 0.02 0.02) = 48.736% kept HA VAL 87 - QG2 THR 106 22.45 +/- 6.36 25.186% * 38.0695% (0.20 0.02 0.02) = 29.612% kept HA GLU- 64 - QG2 THR 106 18.58 +/- 4.92 38.857% * 18.0428% (0.10 0.02 0.02) = 21.652% kept Distance limit 4.10 A violated in 20 structures by 9.58 A, eliminated. Peak unassigned. Peak 187 (4.11, 1.32, 21.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 189 (3.95, 3.94, 63.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 190 (3.93, 0.70, 21.72 ppm): 3 chemical-shift based assignments, quality = 0.63, support = 1.77, residual support = 11.2: T HB THR 96 - QG2 VAL 94 4.57 +/- 1.08 42.503% * 88.4466% (0.65 10.00 1.70 11.34) = 90.383% kept HA THR 96 - QG2 VAL 94 4.26 +/- 0.67 46.363% * 7.7033% (0.37 1.00 2.60 11.34) = 8.587% kept HA LEU 74 - QG2 VAL 94 7.40 +/- 1.38 11.133% * 3.8501% (0.66 1.00 0.74 0.02) = 1.031% kept Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 196 (3.73, -0.11, 21.88 ppm): 3 chemical-shift based assignments, quality = 0.939, support = 3.37, residual support = 50.5: T HA LEU 43 - QD1 LEU 43 3.24 +/- 0.55 93.702% * 99.9018% (0.94 10.00 3.37 50.54) = 99.998% kept HD3 PRO 104 - QD1 LEU 43 13.97 +/- 2.19 1.591% * 0.0752% (0.71 1.00 0.02 0.02) = 0.001% HB3 SER 27 - QD1 LEU 43 11.16 +/- 1.88 4.707% * 0.0230% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.11, -0.11, 21.86 ppm): 8 chemical-shift based assignments, quality = 0.796, support = 4.31, residual support = 50.5: O T HB3 LEU 43 - QD1 LEU 43 2.65 +/- 0.47 40.844% * 72.4486% (0.99 10.0 10.00 4.28 50.54) = 69.124% kept O T HB2 LEU 43 - QD1 LEU 43 2.45 +/- 0.41 48.490% * 27.2513% (0.37 10.0 10.00 4.38 50.54) = 30.867% kept HB VAL 65 - QD1 LEU 43 9.63 +/- 2.42 2.548% * 0.0527% (0.72 1.0 1.00 0.02 0.02) = 0.003% HB2 ASP- 28 - QD1 LEU 43 8.28 +/- 2.02 4.882% * 0.0181% (0.25 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - QD1 LEU 43 10.22 +/- 2.80 1.075% * 0.0699% (0.95 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 56 - QD1 LEU 43 11.87 +/- 2.82 0.640% * 0.0726% (0.99 1.0 1.00 0.02 0.02) = 0.001% HB VAL 87 - QD1 LEU 43 14.06 +/- 2.63 0.328% * 0.0687% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB VAL 47 - QD1 LEU 43 9.09 +/- 1.60 1.193% * 0.0181% (0.25 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 214 (1.62, -0.11, 21.89 ppm): 8 chemical-shift based assignments, quality = 0.747, support = 3.66, residual support = 5.41: HB2 LEU 67 - QD1 LEU 43 5.64 +/- 2.07 26.725% * 78.7947% (0.78 4.11 6.24) = 86.031% kept HD3 LYS+ 32 - QD1 LEU 43 6.88 +/- 2.36 18.410% * 15.6998% (0.59 1.08 0.33) = 11.808% kept HB3 LYS+ 32 - QD1 LEU 43 6.63 +/- 2.23 15.029% * 1.5525% (0.17 0.37 0.33) = 0.953% kept HG LEU 23 - QD1 LEU 43 10.23 +/- 2.08 7.271% * 2.3623% (0.70 0.14 0.02) = 0.702% kept HB ILE 100 - QD1 LEU 43 8.33 +/- 2.64 14.639% * 0.3838% (0.78 0.02 0.02) = 0.230% kept HG12 ILE 101 - QD1 LEU 43 9.91 +/- 2.41 8.425% * 0.3838% (0.78 0.02 0.02) = 0.132% kept HB3 LEU 17 - QD1 LEU 43 8.24 +/- 2.02 7.786% * 0.3480% (0.70 0.02 0.02) = 0.111% kept HG3 LYS+ 78 - QD1 LEU 43 13.60 +/- 3.35 1.715% * 0.4751% (0.96 0.02 0.02) = 0.033% Distance limit 5.10 A violated in 0 structures by 0.05 A, kept. Peak 224 (1.42, -0.11, 21.88 ppm): 9 chemical-shift based assignments, quality = 0.74, support = 1.33, residual support = 4.72: T QG2 THR 38 - QD1 LEU 43 3.72 +/- 1.39 37.512% * 60.2817% (0.75 10.00 0.97 3.35) = 77.151% kept QB ALA 42 - QD1 LEU 43 3.58 +/- 0.91 37.389% * 15.0656% (0.67 1.00 2.68 10.02) = 19.218% kept HD3 LYS+ 44 - QD1 LEU 43 7.88 +/- 0.89 3.754% * 20.9499% (0.98 1.00 2.56 7.66) = 2.683% kept QB ALA 37 - QD1 LEU 43 6.82 +/- 1.07 8.849% * 1.9705% (0.75 1.00 0.32 0.02) = 0.595% kept HD3 LYS+ 20 - QD1 LEU 43 7.55 +/- 1.89 7.897% * 1.2472% (0.22 1.00 0.69 0.02) = 0.336% kept HB3 LYS+ 60 - QD1 LEU 43 11.89 +/- 2.69 1.972% * 0.0991% (0.60 1.00 0.02 0.02) = 0.007% HG3 LYS+ 55 - QD1 LEU 43 12.32 +/- 2.93 1.035% * 0.1365% (0.82 1.00 0.02 0.02) = 0.005% HG LEU 90 - QD1 LEU 43 13.42 +/- 2.92 1.184% * 0.0860% (0.52 1.00 0.02 0.02) = 0.003% HG3 LYS+ 108 - QD1 LEU 43 17.99 +/- 3.65 0.409% * 0.1635% (0.98 1.00 0.02 0.02) = 0.002% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.32, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 7 chemical-shift based assignments, quality = 0.202, support = 5.97, residual support = 28.6: T HB ILE 68 - QD1 LEU 43 3.24 +/- 0.85 48.486% * 86.1861% (0.19 10.00 6.18 29.70) = 96.202% kept HB3 LYS+ 66 - QD1 LEU 43 7.39 +/- 2.15 10.339% * 7.8151% (0.67 1.00 0.52 0.02) = 1.860% kept QB ALA 33 - QD1 LEU 43 6.53 +/- 1.75 16.215% * 3.2887% (0.15 1.00 0.98 0.02) = 1.228% kept HG3 LYS+ 32 - QD1 LEU 43 6.77 +/- 2.03 17.734% * 1.5945% (0.15 1.00 0.47 0.33) = 0.651% kept HB2 LEU 74 - QD1 LEU 43 9.12 +/- 2.30 4.358% * 0.3162% (0.71 1.00 0.02 4.17) = 0.032% HG3 PRO 59 - QD1 LEU 43 13.85 +/- 3.42 2.100% * 0.4355% (0.98 1.00 0.02 0.02) = 0.021% QG2 THR 106 - QD1 LEU 43 15.20 +/- 2.80 0.769% * 0.3638% (0.82 1.00 0.02 0.02) = 0.006% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 258 (1.01, 1.17, 21.82 ppm): 3 chemical-shift based assignments, quality = 0.31, support = 0.02, residual support = 0.02: QG1 VAL 99 - QG2 THR 106 12.96 +/- 3.33 41.962% * 37.7271% (0.34 0.02 0.02) = 46.741% kept HG13 ILE 100 - QG2 THR 106 14.44 +/- 3.58 31.516% * 30.4792% (0.28 0.02 0.02) = 28.361% kept HG2 LYS+ 20 - QG2 THR 106 15.32 +/- 3.78 26.523% * 31.7937% (0.29 0.02 0.02) = 24.897% kept Distance limit 3.32 A violated in 20 structures by 8.05 A, eliminated. Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 12 chemical-shift based assignments, quality = 0.628, support = 1.89, residual support = 21.0: HG13 ILE 68 - QD1 LEU 43 3.41 +/- 1.30 40.439% * 43.7867% (0.65 1.73 29.70) = 63.158% kept QD1 LEU 67 - QD1 LEU 43 5.55 +/- 1.37 19.833% * 50.8227% (0.59 2.21 6.24) = 35.952% kept QG2 VAL 73 - QD1 LEU 43 8.58 +/- 2.42 5.583% * 2.6188% (0.77 0.09 0.02) = 0.522% kept QG1 VAL 47 - QD1 LEU 43 7.75 +/- 1.87 10.311% * 0.4095% (0.53 0.02 0.02) = 0.151% kept QG2 VAL 99 - QD1 LEU 43 8.34 +/- 1.48 3.744% * 0.5843% (0.75 0.02 0.02) = 0.078% QD1 LEU 17 - QD1 LEU 43 7.85 +/- 1.57 4.306% * 0.2838% (0.36 0.02 0.02) = 0.044% HG12 ILE 29 - QD1 LEU 43 7.52 +/- 1.48 6.852% * 0.1109% (0.14 0.02 0.02) = 0.027% QG2 VAL 87 - QD1 LEU 43 11.58 +/- 2.13 1.296% * 0.4837% (0.62 0.02 0.02) = 0.022% QG2 VAL 105 - QD1 LEU 43 13.08 +/- 2.35 1.112% * 0.3839% (0.49 0.02 0.02) = 0.015% QG2 VAL 62 - QD1 LEU 43 10.74 +/- 3.10 4.296% * 0.0977% (0.13 0.02 0.02) = 0.015% QG1 VAL 105 - QD1 LEU 43 13.10 +/- 2.46 1.044% * 0.2602% (0.33 0.02 0.02) = 0.010% QG1 VAL 80 - QD1 LEU 43 11.90 +/- 1.88 1.185% * 0.1578% (0.20 0.02 0.02) = 0.007% Distance limit 4.79 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 = 0.859, support = 1.02, residual support = 3.64: HG LEU 67 - QD1 LEU 43 5.99 +/- 1.36 9.113% * 74.0819% (0.96 1.60 6.24) = 50.804% kept QD1 ILE 19 - QD1 LEU 43 3.08 +/- 1.12 32.239% * 16.5642% (0.86 0.40 0.02) = 40.186% kept QG2 VAL 40 - QD1 LEU 43 4.59 +/- 1.30 18.567% * 5.2167% (0.17 0.62 6.32) = 7.289% kept HG12 ILE 19 - QD1 LEU 43 4.26 +/- 1.10 14.667% * 0.7319% (0.76 0.02 0.02) = 0.808% kept QG2 VAL 94 - QD1 LEU 43 7.13 +/- 1.40 6.372% * 0.7668% (0.80 0.02 0.02) = 0.368% kept QG1 VAL 62 - QD1 LEU 43 11.30 +/- 3.46 8.643% * 0.2663% (0.28 0.02 0.02) = 0.173% kept QG2 ILE 101 - QD1 LEU 43 8.67 +/- 1.75 3.032% * 0.6578% (0.68 0.02 0.02) = 0.150% kept QG2 ILE 48 - QD1 LEU 43 8.48 +/- 1.46 2.252% * 0.5422% (0.56 0.02 0.02) = 0.092% HG LEU 74 - QD1 LEU 43 8.96 +/- 2.00 4.541% * 0.2663% (0.28 0.02 4.17) = 0.091% HG2 PRO 59 - QD1 LEU 43 14.42 +/- 3.45 0.574% * 0.9059% (0.94 0.02 0.02) = 0.039% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 272 (0.48, -0.11, 21.89 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 3.57, residual support = 50.4: O QD2 LEU 43 - QD1 LEU 43 2.03 +/- 0.07 92.315% * 97.4085% (0.75 10.0 3.57 50.54) = 99.779% kept QD2 LEU 74 - QD1 LEU 43 7.02 +/- 1.79 7.685% * 2.5915% (0.22 1.0 1.83 4.17) = 0.221% kept Distance limit 4.79 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 = 0.162, support = 4.05, residual support = 12.7: HN THR 96 - QG2 THR 95 3.44 +/- 0.65 18.198% * 58.7320% (0.21 4.89 16.45) = 59.218% kept HN THR 96 - QG2 THR 96 3.19 +/- 0.80 26.248% * 17.2943% (0.08 3.69 9.63) = 25.151% kept HN MET 97 - QG2 THR 96 3.29 +/- 0.97 29.168% * 4.8741% (0.06 1.55 4.68) = 7.877% kept HN MET 97 - QG2 THR 95 4.94 +/- 1.30 11.095% * 11.7009% (0.14 1.45 2.05) = 7.193% kept HN LEU 17 - QG2 THR 96 8.61 +/- 3.76 6.313% * 0.7519% (0.04 0.35 0.02) = 0.263% kept HN ARG+ 22 - QG2 THR 95 12.60 +/- 2.90 0.765% * 5.4131% (0.22 0.44 0.02) = 0.229% kept HN PHE 21 - QG2 THR 95 10.87 +/- 2.40 2.087% * 0.2234% (0.20 0.02 0.02) = 0.026% HN ARG+ 22 - QG2 THR 61 13.34 +/- 2.99 1.057% * 0.1796% (0.16 0.02 0.02) = 0.011% HN LEU 17 - QG2 THR 95 10.01 +/- 3.12 1.215% * 0.1117% (0.10 0.02 0.02) = 0.008% HN THR 96 - QG2 THR 61 15.50 +/- 4.34 0.663% * 0.1749% (0.16 0.02 0.02) = 0.006% HN PHE 21 - QG2 THR 96 9.67 +/- 1.56 0.899% * 0.0870% (0.08 0.02 0.02) = 0.004% HN PHE 21 - QG2 THR 61 12.34 +/- 2.26 0.436% * 0.1625% (0.14 0.02 0.02) = 0.004% HN MET 97 - QG2 THR 61 14.28 +/- 3.27 0.555% * 0.1172% (0.10 0.02 0.02) = 0.004% HN LEU 17 - QG2 THR 61 14.38 +/- 3.95 0.788% * 0.0812% (0.07 0.02 0.02) = 0.004% HN ARG+ 22 - QG2 THR 96 11.48 +/- 1.90 0.515% * 0.0962% (0.09 0.02 0.02) = 0.003% 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 = 0.285, support = 3.04, residual support = 15.5: HN THR 95 - QG1 VAL 94 3.77 +/- 0.76 60.653% * 83.8249% (0.28 3.16 16.22) = 95.654% kept HN SER 69 - QG1 VAL 94 7.32 +/- 1.42 15.838% * 12.9195% (0.45 0.30 0.02) = 3.850% kept HN LYS+ 32 - QG1 VAL 94 9.28 +/- 3.32 17.443% * 1.1561% (0.61 0.02 0.02) = 0.379% kept HN ASN 57 - QG1 VAL 94 17.40 +/- 4.57 2.767% * 1.3841% (0.73 0.02 0.02) = 0.072% HN LYS+ 60 - QG1 VAL 94 15.57 +/- 4.60 3.299% * 0.7154% (0.38 0.02 0.02) = 0.044% 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 = 0.527, support = 2.97, residual support = 14.3: HN THR 39 - QG2 THR 38 2.93 +/- 0.61 82.013% * 88.6456% (0.52 3.03 14.60) = 98.096% kept HN LYS+ 20 - QG2 THR 38 8.29 +/- 2.26 13.389% * 10.3876% (0.75 0.25 0.02) = 1.877% kept HN VAL 73 - QG2 THR 38 11.50 +/- 2.84 3.956% * 0.4151% (0.37 0.02 0.02) = 0.022% HN VAL 80 - QG2 THR 38 16.91 +/- 3.08 0.642% * 0.5517% (0.49 0.02 0.02) = 0.005% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 286 (8.47, 4.18, 62.80 ppm): 8 chemical-shift based assignments, quality = 0.467, support = 4.93, residual support = 22.9: O HN LEU 74 - HA VAL 73 2.27 +/- 0.07 85.959% * 98.4073% (0.47 10.0 4.93 22.92) = 99.889% kept HN GLU- 18 - HA VAL 73 9.52 +/- 3.16 8.641% * 1.0141% (0.47 1.0 0.21 0.02) = 0.103% kept HN GLY 92 - HA VAL 73 9.67 +/- 2.42 2.633% * 0.1677% (0.80 1.0 0.02 0.02) = 0.005% HN GLY 92 - HA VAL 87 11.00 +/- 2.27 1.314% * 0.0745% (0.35 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HA VAL 73 20.39 +/- 5.68 0.400% * 0.1723% (0.82 1.0 0.02 0.02) = 0.001% HN GLU- 18 - HA VAL 87 15.40 +/- 4.19 0.472% * 0.0437% (0.21 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 87 25.58 +/- 7.59 0.249% * 0.0766% (0.36 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 87 15.90 +/- 2.47 0.331% * 0.0437% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 287 (8.23, 4.38, 63.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 8 chemical-shift based assignments, quality = 0.983, support = 3.79, residual support = 18.1: HN VAL 94 - QG1 VAL 94 2.37 +/- 0.76 66.960% * 81.5036% (0.99 3.92 18.80) = 96.139% kept HN VAL 105 - QG1 VAL 94 17.26 +/- 4.54 11.795% * 10.9908% (0.99 0.53 0.02) = 2.284% kept HN ALA 33 - QG1 VAL 94 10.20 +/- 4.21 13.855% * 6.3480% (0.28 1.10 0.50) = 1.549% kept HN LEU 67 - QG1 VAL 94 9.60 +/- 2.30 3.177% * 0.1562% (0.37 0.02 0.02) = 0.009% HN GLU- 45 - QG1 VAL 94 11.61 +/- 2.57 1.231% * 0.3733% (0.89 0.02 0.02) = 0.008% HN SER 49 - QG1 VAL 94 12.20 +/- 3.26 1.430% * 0.2693% (0.64 0.02 0.02) = 0.007% HN LYS+ 81 - QG1 VAL 94 12.19 +/- 2.47 0.982% * 0.1562% (0.37 0.02 0.02) = 0.003% HN GLY 58 - QG1 VAL 94 17.87 +/- 4.43 0.570% * 0.2026% (0.48 0.02 0.02) = 0.002% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 290 (8.08, 0.81, 21.29 ppm): 1 chemical-shift based assignment, quality = 0.114, support = 0.02, residual support = 0.02: HN SER 88 - QG1 VAL 94 9.10 +/- 1.72 100.000% *100.0000% (0.11 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 18 structures by 3.61 A, eliminated. 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 = 0.592, support = 1.71, residual support = 4.74: QD PHE 34 - QG2 THR 38 3.60 +/- 1.24 48.023% * 24.6305% (0.49 1.61 4.75) = 44.230% kept QE PHE 34 - QG2 THR 38 4.64 +/- 1.62 24.833% * 38.2153% (0.67 1.82 4.75) = 35.487% kept HZ PHE 34 - QG2 THR 38 6.08 +/- 1.97 14.888% * 36.2076% (0.67 1.72 4.75) = 20.158% kept HN ARG+ 84 - QG2 THR 38 14.06 +/- 3.34 8.182% * 0.2548% (0.41 0.02 0.02) = 0.078% HN VAL 47 - QG2 THR 38 11.05 +/- 2.51 2.991% * 0.2718% (0.44 0.02 0.02) = 0.030% HZ2 TRP 51 - QG2 THR 38 14.45 +/- 2.62 1.083% * 0.4201% (0.67 0.02 0.02) = 0.017% Distance limit 5.39 A violated in 1 structures by 0.10 A, kept. Peak 293 (4.99, 4.18, 62.74 ppm): 4 chemical-shift based assignments, quality = 0.531, support = 3.48, residual support = 8.98: HA ILE 68 - HA VAL 73 6.25 +/- 2.69 69.434% * 99.4587% (0.53 3.49 8.98) = 99.910% kept HA PHE 34 - HA VAL 73 13.55 +/- 1.95 12.993% * 0.2546% (0.24 0.02 0.02) = 0.048% HA ILE 68 - HA VAL 87 15.94 +/- 2.19 12.446% * 0.1982% (0.18 0.02 0.02) = 0.036% HA PHE 34 - HA VAL 87 20.19 +/- 3.85 5.127% * 0.0885% (0.08 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 7 structures by 1.38 A, kept. Peak 294 (4.79, 0.83, 21.45 ppm): 1 chemical-shift based assignment, quality = 0.232, support = 0.02, residual support = 0.02: HA GLU- 107 - QG1 VAL 94 20.60 +/- 5.76 100.000% *100.0000% (0.23 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 15.10 A, eliminated. Peak unassigned. Peak 295 (4.28, 0.82, 21.51 ppm): 12 chemical-shift based assignments, quality = 0.876, support = 2.57, residual support = 10.2: HA ALA 91 - QG1 VAL 94 3.46 +/- 1.45 30.510% * 47.5985% (0.92 2.99 15.55) = 62.500% kept HA LEU 90 - QG1 VAL 94 4.86 +/- 1.98 23.321% * 30.3128% (0.80 2.20 1.67) = 30.424% kept HA SER 85 - QG1 VAL 94 8.68 +/- 2.71 9.633% * 8.7396% (0.89 0.57 0.33) = 3.623% kept HA VAL 65 - QG1 VAL 94 12.53 +/- 3.66 9.629% * 3.8336% (0.83 0.27 0.02) = 1.589% kept HA ARG+ 84 - QG1 VAL 94 8.17 +/- 2.76 3.931% * 5.9179% (0.80 0.43 0.02) = 1.001% kept HA THR 106 - QG1 VAL 94 19.53 +/- 5.27 8.610% * 1.9491% (0.92 0.12 0.02) = 0.722% kept HA PRO 104 - QG1 VAL 94 17.28 +/- 4.18 2.345% * 0.7202% (0.34 0.12 0.02) = 0.073% HA GLU- 56 - QG1 VAL 94 17.03 +/- 4.90 8.263% * 0.0958% (0.28 0.02 0.02) = 0.034% HA PRO 52 - QG1 VAL 94 17.75 +/- 3.57 1.001% * 0.3090% (0.89 0.02 0.02) = 0.013% HD3 PRO 59 - QG1 VAL 94 17.31 +/- 4.58 0.868% * 0.3090% (0.89 0.02 0.02) = 0.012% HA GLU- 75 - QG1 VAL 94 10.89 +/- 1.49 1.039% * 0.1677% (0.48 0.02 0.02) = 0.007% HA ILE 29 - QG1 VAL 94 11.85 +/- 2.72 0.851% * 0.0466% (0.13 0.02 0.02) = 0.002% Distance limit 4.96 A violated in 0 structures by 0.02 A, kept. Peak 297 (4.03, 1.42, 21.49 ppm): 3 chemical-shift based assignments, quality = 0.6, support = 2.76, residual support = 20.6: O T HB THR 38 - QG2 THR 38 2.16 +/- 0.01 82.221% * 98.1756% (0.60 10.0 10.00 2.76 20.62) = 99.638% kept HB THR 39 - QG2 THR 38 4.43 +/- 0.90 16.614% * 1.7604% (0.09 1.0 1.00 2.30 14.60) = 0.361% kept HB3 SER 85 - QG2 THR 38 13.68 +/- 3.73 1.165% * 0.0641% (0.39 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.00, 1.08, 21.52 ppm): 16 chemical-shift based assignments, quality = 0.184, support = 2.77, residual support = 20.9: O HB THR 95 - QG2 THR 95 2.16 +/- 0.01 78.908% * 99.1845% (0.18 10.0 2.77 20.86) = 99.987% kept HB THR 39 - QG2 THR 96 11.73 +/- 3.97 4.952% * 0.0407% (0.08 1.0 0.02 0.02) = 0.003% HB THR 39 - QG2 THR 95 12.38 +/- 3.57 1.022% * 0.1441% (0.27 1.0 0.02 0.02) = 0.002% HB THR 38 - QG2 THR 95 11.50 +/- 2.95 2.324% * 0.0542% (0.10 1.0 0.02 0.02) = 0.002% HB THR 95 - QG2 THR 96 5.88 +/- 0.45 4.128% * 0.0280% (0.05 1.0 0.02 16.45) = 0.001% HA1 GLY 92 - QG2 THR 95 9.94 +/- 0.83 0.897% * 0.0992% (0.18 1.0 0.02 0.02) = 0.001% HB THR 39 - QG2 THR 61 14.37 +/- 4.45 0.936% * 0.0861% (0.16 1.0 0.02 0.02) = 0.001% HA1 GLY 92 - QG2 THR 61 16.47 +/- 6.14 1.329% * 0.0593% (0.11 1.0 0.02 0.02) = 0.001% HB THR 38 - QG2 THR 61 16.05 +/- 4.38 0.985% * 0.0324% (0.06 1.0 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 79 17.04 +/- 4.62 0.463% * 0.0614% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 96 10.51 +/- 1.51 0.948% * 0.0280% (0.05 1.0 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 61 16.60 +/- 4.00 0.444% * 0.0593% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 79 14.03 +/- 3.32 0.519% * 0.0423% (0.08 1.0 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 96 10.78 +/- 3.10 1.294% * 0.0153% (0.03 1.0 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 79 15.66 +/- 3.19 0.381% * 0.0423% (0.08 1.0 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 79 17.92 +/- 4.30 0.471% * 0.0231% (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 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): 15 chemical-shift based assignments, quality = 0.0727, support = 0.426, residual support = 0.456: HG2 GLU- 56 - QG2 THR 61 8.38 +/- 2.63 10.953% * 38.6965% (0.09 0.32 0.15) = 47.794% kept HG3 GLU- 18 - QG2 THR 96 7.01 +/- 3.55 20.123% * 10.0927% (0.01 1.06 1.05) = 22.902% kept HB VAL 80 - QG2 THR 61 15.61 +/- 5.72 4.881% * 19.8304% (0.11 0.14 0.02) = 10.913% kept HG3 GLU- 18 - QG2 THR 95 8.14 +/- 3.00 11.014% * 3.4095% (0.02 0.11 3.29) = 4.234% kept HB VAL 80 - QG2 THR 95 14.19 +/- 4.58 5.709% * 4.6655% (0.18 0.02 0.02) = 3.004% kept HG3 GLU- 75 - QG2 THR 96 13.20 +/- 3.24 2.426% * 9.7063% (0.03 0.26 0.02) = 2.655% kept HG2 GLU- 56 - QG2 THR 95 17.62 +/- 4.96 5.253% * 3.9056% (0.15 0.02 0.02) = 2.313% kept HG3 GLU- 75 - QG2 THR 95 12.35 +/- 3.25 7.975% * 2.4601% (0.10 0.02 0.02) = 2.212% kept HG3 GLU- 75 - QG2 THR 61 13.04 +/- 5.96 9.341% * 1.5007% (0.06 0.02 0.02) = 1.581% kept HB3 PRO 52 - QG2 THR 61 10.78 +/- 3.61 9.278% * 0.8804% (0.03 0.02 0.02) = 0.921% kept HG2 GLU- 56 - QG2 THR 96 17.06 +/- 4.77 6.348% * 1.1790% (0.05 0.02 0.02) = 0.844% kept HB VAL 80 - QG2 THR 96 15.47 +/- 4.11 1.576% * 1.4084% (0.05 0.02 0.02) = 0.250% kept HB3 PRO 52 - QG2 THR 95 20.43 +/- 3.75 1.194% * 1.4432% (0.06 0.02 0.02) = 0.194% kept HB3 PRO 52 - QG2 THR 96 19.37 +/- 3.81 1.914% * 0.4357% (0.02 0.02 0.02) = 0.094% HG3 GLU- 18 - QG2 THR 61 15.34 +/- 3.42 2.015% * 0.3860% (0.01 0.02 0.02) = 0.088% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Not enough quality. Peak unassigned. Peak 301 (2.19, 4.38, 63.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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 = 0.118, support = 0.02, residual support = 0.02: HN LYS+ 66 - HA VAL 73 11.45 +/- 3.84 47.634% * 43.6816% (0.14 0.02 0.02) = 70.425% kept HN GLU- 54 - HA VAL 73 18.69 +/- 2.23 13.161% * 36.4859% (0.11 0.02 0.02) = 16.253% kept HN LYS+ 66 - HA VAL 87 19.17 +/- 5.59 22.311% * 10.8063% (0.03 0.02 0.02) = 8.160% kept HN GLU- 54 - HA VAL 87 20.92 +/- 7.51 16.895% * 9.0262% (0.03 0.02 0.02) = 5.161% kept Distance limit 5.19 A violated in 17 structures by 4.92 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): 4 chemical-shift based assignments, quality = 0.188, support = 4.71, residual support = 21.9: O HN THR 106 - HA VAL 105 2.33 +/- 0.14 96.439% * 99.6918% (0.19 10.0 4.71 21.89) = 99.998% kept HN ALA 91 - HA VAL 105 23.08 +/- 6.21 2.723% * 0.0348% (0.07 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA VAL 105 22.93 +/- 6.42 0.365% * 0.1666% (0.31 1.0 0.02 0.02) = 0.001% HN ASP- 28 - HA VAL 105 17.95 +/- 4.98 0.473% * 0.1068% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 4.70 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): 8 chemical-shift based assignments, quality = 0.257, support = 5.15, residual support = 44.0: O HN VAL 87 - HA VAL 87 2.84 +/- 0.08 89.654% * 99.5425% (0.26 10.0 5.15 43.97) = 99.993% kept HN ALA 93 - HA VAL 73 9.79 +/- 1.70 3.119% * 0.0531% (0.14 1.0 0.02 0.02) = 0.002% HN ALA 93 - HA VAL 87 12.87 +/- 2.02 1.354% * 0.1059% (0.27 1.0 0.02 0.02) = 0.002% HN THR 46 - HA VAL 87 15.59 +/- 5.89 1.285% * 0.0959% (0.25 1.0 0.02 0.02) = 0.001% HN THR 46 - HA VAL 73 12.62 +/- 2.53 2.283% * 0.0481% (0.12 1.0 0.02 0.02) = 0.001% HN VAL 87 - HA VAL 73 13.32 +/- 2.08 1.178% * 0.0499% (0.13 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HA VAL 87 20.68 +/- 7.50 0.686% * 0.0696% (0.18 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HA VAL 73 17.94 +/- 2.64 0.442% * 0.0349% (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 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): 8 chemical-shift based assignments, quality = 0.504, support = 0.178, residual support = 0.02: HB THR 61 - QG2 VAL 105 15.71 +/- 5.29 12.074% * 72.3753% (0.53 0.24 0.02) = 71.437% kept HB THR 61 - QG2 VAL 87 15.84 +/- 6.31 14.945% * 5.7899% (0.51 0.02 0.02) = 7.074% kept HA VAL 94 - QG2 VAL 87 12.68 +/- 2.00 13.964% * 6.1616% (0.55 0.02 0.02) = 7.034% kept HA VAL 94 - QG2 VAL 105 19.26 +/- 4.56 9.795% * 6.3941% (0.57 0.02 0.02) = 5.120% kept HA ILE 29 - QG2 VAL 87 13.69 +/- 4.67 14.920% * 2.2768% (0.20 0.02 0.02) = 2.777% kept HA ILE 29 - QG2 VAL 105 14.04 +/- 3.38 12.856% * 2.3628% (0.21 0.02 0.02) = 2.483% kept HA1 GLY 26 - QG2 VAL 105 15.80 +/- 4.82 11.896% * 2.3628% (0.21 0.02 0.02) = 2.298% kept HA1 GLY 26 - QG2 VAL 87 16.69 +/- 5.80 9.552% * 2.2768% (0.20 0.02 0.02) = 1.778% kept Distance limit 5.50 A violated in 12 structures by 2.04 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 374 (4.17, 4.16, 62.60 ppm): 2 diagonal assignments: HA VAL 87 - HA VAL 87 (0.13) kept HA VAL 73 - HA VAL 73 (0.10) 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): 4 chemical-shift based assignments, quality = 0.107, support = 1.37, residual support = 10.2: HB THR 95 - QG1 VAL 94 5.66 +/- 0.84 35.469% * 67.0586% (0.10 1.77 16.22) = 61.548% kept HA1 GLY 92 - QG1 VAL 94 4.82 +/- 0.90 52.370% * 27.7885% (0.10 0.73 0.60) = 37.658% kept HB THR 38 - QG1 VAL 94 12.07 +/- 2.38 5.207% * 2.9516% (0.41 0.02 0.02) = 0.398% kept HB THR 39 - QG1 VAL 94 12.35 +/- 3.09 6.954% * 2.2013% (0.30 0.02 0.02) = 0.396% kept 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): 16 chemical-shift based assignments, quality = 0.18, support = 2.81, residual support = 43.7: O T HB VAL 87 - HA VAL 87 2.71 +/- 0.24 64.022% * 94.6671% (0.18 10.0 10.00 2.82 43.97) = 99.311% kept HB3 GLU- 75 - HA VAL 73 5.74 +/- 1.25 9.834% * 4.1185% (0.08 1.0 1.00 2.01 1.02) = 0.664% kept HB VAL 47 - HA VAL 87 14.11 +/- 6.64 3.995% * 0.1351% (0.26 1.0 1.00 0.02 0.02) = 0.009% HB2 ASP- 28 - HA VAL 73 12.20 +/- 4.39 5.217% * 0.0455% (0.09 1.0 1.00 0.02 0.02) = 0.004% T HB VAL 87 - HA VAL 73 15.07 +/- 2.43 0.574% * 0.3188% (0.06 1.0 10.00 0.02 0.02) = 0.003% HB3 LEU 43 - HA VAL 73 9.92 +/- 3.21 8.986% * 0.0203% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 75 - HA VAL 87 18.20 +/- 3.97 0.503% * 0.1216% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 56 - HA VAL 87 20.47 +/- 8.68 0.867% * 0.0656% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - HA VAL 73 9.78 +/- 1.80 2.151% * 0.0240% (0.05 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - HA VAL 73 13.93 +/- 3.80 1.225% * 0.0377% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - HA VAL 87 18.64 +/- 4.58 0.337% * 0.1351% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB VAL 47 - HA VAL 73 12.64 +/- 2.69 0.936% * 0.0455% (0.09 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - HA VAL 87 20.91 +/- 5.47 0.357% * 0.1118% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 43 - HA VAL 87 16.51 +/- 3.04 0.403% * 0.0602% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 87 19.06 +/- 2.08 0.224% * 0.0712% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HA VAL 73 16.83 +/- 3.66 0.369% * 0.0221% (0.04 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 390 (2.04, 4.13, 62.49 ppm): 9 chemical-shift based assignments, quality = 0.178, support = 0.744, residual support = 3.39: HB3 GLU- 107 - HA VAL 105 6.90 +/- 1.06 46.535% * 77.1825% (0.18 1.00 0.78 3.54) = 95.796% kept T HB2 LYS+ 44 - HA VAL 105 20.08 +/- 4.16 7.378% * 8.9452% (0.08 10.00 0.02 0.02) = 1.760% kept HB3 GLU- 75 - HA VAL 105 16.62 +/- 6.80 15.061% * 1.9858% (0.18 1.00 0.02 0.02) = 0.798% kept HG3 PRO 86 - HA VAL 105 23.04 +/- 8.17 6.427% * 2.8408% (0.26 1.00 0.02 0.02) = 0.487% kept HB2 GLU- 45 - HA VAL 105 19.27 +/- 4.59 4.818% * 2.7970% (0.25 1.00 0.02 0.02) = 0.359% kept HB VAL 62 - HA VAL 105 19.97 +/- 6.14 4.447% * 2.8408% (0.26 1.00 0.02 0.02) = 0.337% kept HB3 GLU- 45 - HA VAL 105 19.25 +/- 4.67 4.984% * 1.5248% (0.14 1.00 0.02 0.02) = 0.203% kept HG3 ARG+ 53 - HA VAL 105 19.13 +/- 6.62 5.295% * 0.9886% (0.09 1.00 0.02 0.02) = 0.140% kept HB3 PRO 31 - HA VAL 105 18.14 +/- 3.70 5.055% * 0.8945% (0.08 1.00 0.02 0.02) = 0.121% kept Distance limit 5.34 A violated in 6 structures by 1.24 A, kept. Not enough quality. Peak unassigned. Peak 391 (2.05, 0.91, 21.27 ppm): 18 chemical-shift based assignments, quality = 0.308, support = 4.56, residual support = 31.6: T HG3 PRO 86 - QG2 VAL 87 3.88 +/- 1.02 32.475% * 85.2738% (0.31 10.00 4.80 35.76) = 87.217% kept HB3 GLU- 107 - QG2 VAL 105 3.99 +/- 1.61 34.515% * 11.4710% (0.28 1.00 3.00 3.54) = 12.469% kept HB2 GLU- 45 - QG2 VAL 87 12.02 +/- 5.79 8.136% * 0.5490% (0.32 1.00 0.13 0.10) = 0.141% kept HB3 GLU- 45 - QG2 VAL 87 11.98 +/- 5.90 7.888% * 0.2818% (0.16 1.00 0.13 0.10) = 0.070% T HG3 PRO 86 - QG2 VAL 105 19.06 +/- 7.41 1.182% * 1.1412% (0.42 10.00 0.02 0.02) = 0.042% T HB2 LYS+ 44 - QG2 VAL 105 16.34 +/- 4.14 1.896% * 0.3288% (0.12 10.00 0.02 0.02) = 0.020% T HB2 LYS+ 44 - QG2 VAL 87 13.87 +/- 4.63 1.677% * 0.2457% (0.09 10.00 0.02 0.02) = 0.013% HB3 GLU- 75 - QG2 VAL 105 13.93 +/- 5.47 3.700% * 0.0822% (0.30 1.00 0.02 0.02) = 0.010% HB VAL 62 - QG2 VAL 105 16.26 +/- 5.83 1.499% * 0.1141% (0.42 1.00 0.02 0.02) = 0.005% HB2 GLU- 45 - QG2 VAL 105 15.71 +/- 4.47 0.903% * 0.1159% (0.42 1.00 0.02 0.02) = 0.003% HB VAL 62 - QG2 VAL 87 16.40 +/- 6.24 1.110% * 0.0853% (0.31 1.00 0.02 0.02) = 0.003% HB3 GLU- 45 - QG2 VAL 105 15.71 +/- 4.54 0.962% * 0.0576% (0.21 1.00 0.02 0.02) = 0.002% HG3 ARG+ 53 - QG2 VAL 105 15.65 +/- 5.63 1.013% * 0.0444% (0.16 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - QG2 VAL 87 14.79 +/- 3.18 0.662% * 0.0615% (0.23 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - QG2 VAL 87 21.04 +/- 6.38 0.450% * 0.0572% (0.21 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - QG2 VAL 105 14.85 +/- 3.34 0.662% * 0.0329% (0.12 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - QG2 VAL 87 14.00 +/- 2.80 0.739% * 0.0246% (0.09 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 87 17.08 +/- 6.12 0.531% * 0.0332% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 4.33 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): 14 chemical-shift based assignments, quality = 0.0611, support = 2.87, residual support = 22.8: HG2 PRO 86 - HA VAL 87 5.79 +/- 0.76 26.935% * 57.8889% (0.06 1.00 3.47 35.76) = 62.654% kept HB3 GLU- 75 - HA VAL 73 5.74 +/- 1.25 29.900% * 28.7454% (0.05 1.00 2.01 1.02) = 34.537% kept HB2 GLU- 18 - HA VAL 73 10.55 +/- 3.58 10.145% * 3.8855% (0.07 1.00 0.21 0.02) = 1.584% kept T HB VAL 105 - HA VAL 87 23.26 +/- 8.06 4.438% * 2.4369% (0.05 10.00 0.02 0.02) = 0.435% kept HG3 PRO 104 - HA VAL 73 16.94 +/- 5.83 3.468% * 1.5256% (0.29 1.00 0.02 0.02) = 0.213% kept HB2 LYS+ 108 - HA VAL 73 21.32 +/- 5.77 2.102% * 1.8675% (0.35 1.00 0.02 0.02) = 0.158% kept HB VAL 105 - HA VAL 73 17.25 +/- 6.09 7.839% * 0.4751% (0.09 1.00 0.02 0.02) = 0.150% kept HG3 PRO 104 - HA VAL 87 22.60 +/- 7.44 3.397% * 0.7825% (0.15 1.00 0.02 0.02) = 0.107% kept HG2 PRO 86 - HA VAL 73 13.58 +/- 2.08 2.217% * 0.6499% (0.12 1.00 0.02 0.02) = 0.058% HB2 LYS+ 108 - HA VAL 87 26.13 +/- 8.13 1.047% * 0.9579% (0.18 1.00 0.02 0.02) = 0.040% HG2 GLU- 64 - HA VAL 73 15.48 +/- 3.79 2.076% * 0.2940% (0.06 1.00 0.02 0.02) = 0.025% HG2 GLU- 64 - HA VAL 87 20.78 +/- 7.49 2.884% * 0.1508% (0.03 1.00 0.02 0.02) = 0.017% HB2 GLU- 18 - HA VAL 87 17.03 +/- 4.27 1.664% * 0.1934% (0.04 1.00 0.02 0.02) = 0.013% HB3 GLU- 75 - HA VAL 87 18.20 +/- 3.97 1.887% * 0.1466% (0.03 1.00 0.02 0.02) = 0.011% 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): 16 chemical-shift based assignments, quality = 0.111, support = 2.03, residual support = 1.52: HB2 LEU 67 - HA VAL 73 8.14 +/- 3.82 17.367% * 38.8957% (0.08 2.94 2.13) = 60.118% kept HG12 ILE 101 - HA VAL 87 19.07 +/- 6.33 7.173% * 24.3800% (0.25 0.62 0.12) = 15.563% kept HG12 ILE 101 - HA VAL 73 11.70 +/- 4.50 10.762% * 13.1117% (0.08 0.99 1.75) = 12.558% kept HB ILE 100 - HA VAL 73 10.68 +/- 3.57 9.828% * 5.5174% (0.08 0.42 0.02) = 4.826% kept HG3 ARG+ 84 - HA VAL 73 9.54 +/- 1.90 11.236% * 3.3449% (0.04 0.47 0.02) = 3.345% kept HB ILE 100 - HA VAL 87 19.65 +/- 4.25 1.779% * 8.9988% (0.25 0.23 0.02) = 1.425% kept HB3 MET 97 - HA VAL 73 9.71 +/- 2.43 9.119% * 1.1020% (0.07 0.10 0.02) = 0.894% kept HB2 LEU 67 - HA VAL 87 16.84 +/- 4.15 5.415% * 0.7883% (0.25 0.02 0.02) = 0.380% kept HG3 ARG+ 84 - HA VAL 87 10.53 +/- 1.21 6.528% * 0.4241% (0.13 0.02 0.02) = 0.246% kept HG LEU 23 - HA VAL 87 19.20 +/- 6.79 1.974% * 0.8616% (0.27 0.02 0.02) = 0.151% kept HB3 ARG+ 22 - HA VAL 73 14.00 +/- 3.95 5.663% * 0.2518% (0.08 0.02 0.02) = 0.127% kept HG3 LYS+ 78 - HA VAL 73 9.97 +/- 2.09 7.675% * 0.1554% (0.05 0.02 0.02) = 0.106% kept HB3 ARG+ 22 - HA VAL 87 19.82 +/- 5.01 1.459% * 0.7490% (0.24 0.02 0.02) = 0.097% HB3 MET 97 - HA VAL 87 18.58 +/- 2.29 1.256% * 0.6673% (0.21 0.02 0.02) = 0.075% HG3 LYS+ 78 - HA VAL 87 18.26 +/- 2.22 1.128% * 0.4625% (0.15 0.02 0.02) = 0.046% HG LEU 23 - HA VAL 73 16.23 +/- 2.80 1.637% * 0.2896% (0.09 0.02 0.02) = 0.042% Distance limit 5.50 A violated in 1 structures by 0.34 A, kept. Not enough quality. Peak unassigned. Peak 409 (0.92, 4.16, 62.64 ppm): 28 chemical-shift based assignments, quality = 0.18, support = 4.03, residual support = 27.4: O QG2 VAL 73 - HA VAL 73 2.91 +/- 0.44 24.589% * 48.2047% (0.20 10.0 3.19 15.42) = 53.313% kept O QG2 VAL 87 - HA VAL 87 2.98 +/- 0.27 23.582% * 40.7084% (0.17 10.0 5.11 43.97) = 43.178% kept QD1 LEU 67 - HA VAL 73 7.03 +/- 3.56 10.151% * 3.5758% (0.08 1.0 3.54 2.13) = 1.633% kept HG13 ILE 68 - HA VAL 73 7.33 +/- 2.72 4.665% * 4.9150% (0.10 1.0 4.11 8.98) = 1.031% kept HG12 ILE 68 - HA VAL 73 7.34 +/- 2.91 10.088% * 1.7527% (0.06 1.0 2.31 8.98) = 0.795% kept QG2 VAL 99 - HA VAL 73 9.65 +/- 3.01 8.078% * 0.0487% (0.20 1.0 0.02 0.02) = 0.018% QD1 LEU 17 - HA VAL 73 9.33 +/- 3.32 3.154% * 0.0376% (0.15 1.0 0.02 0.02) = 0.005% QD1 LEU 17 - HA VAL 87 10.74 +/- 5.31 1.697% * 0.0694% (0.28 1.0 0.02 0.02) = 0.005% QG1 VAL 105 - HA VAL 87 19.62 +/- 7.30 1.090% * 0.0659% (0.27 1.0 0.02 0.02) = 0.003% QG1 VAL 47 - HA VAL 87 11.94 +/- 5.35 1.897% * 0.0310% (0.13 1.0 0.02 0.02) = 0.003% QG2 VAL 99 - HA VAL 87 16.59 +/- 4.65 0.616% * 0.0900% (0.37 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HA VAL 87 13.12 +/- 2.35 0.455% * 0.0890% (0.36 1.0 0.02 0.02) = 0.002% QG1 VAL 105 - HA VAL 73 14.81 +/- 4.98 0.947% * 0.0357% (0.15 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HA VAL 73 10.49 +/- 2.76 1.638% * 0.0168% (0.07 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 87 19.94 +/- 7.00 0.943% * 0.0280% (0.11 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HA VAL 87 16.54 +/- 6.29 0.589% * 0.0341% (0.14 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 87 13.61 +/- 5.16 0.697% * 0.0280% (0.11 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HA VAL 87 14.62 +/- 3.69 0.456% * 0.0373% (0.15 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 73 10.03 +/- 1.99 1.063% * 0.0152% (0.06 1.0 0.02 0.02) = 0.001% HG12 ILE 29 - HA VAL 87 17.24 +/- 5.93 0.338% * 0.0373% (0.15 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HA VAL 73 12.40 +/- 1.80 0.550% * 0.0220% (0.09 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HA VAL 73 13.41 +/- 4.70 0.633% * 0.0185% (0.08 1.0 0.02 0.15) = 0.001% HG12 ILE 29 - HA VAL 73 12.64 +/- 2.77 0.576% * 0.0202% (0.08 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 73 15.07 +/- 4.84 0.664% * 0.0152% (0.06 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HA VAL 87 16.12 +/- 1.75 0.183% * 0.0442% (0.18 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 15.93 +/- 1.64 0.179% * 0.0280% (0.11 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 87 21.30 +/- 7.76 0.246% * 0.0202% (0.08 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 73 16.93 +/- 4.31 0.235% * 0.0109% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.92, 3.26, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 413 (0.92, 3.19, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 419 (0.92, 0.92, 21.24 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.11) kept QG2 VAL 105 - QG2 VAL 105 (0.09) kept Peak 424 (0.85, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (0.73, 4.19, 62.61 ppm): 16 chemical-shift based assignments, quality = 0.281, support = 2.72, residual support = 13.7: HG LEU 74 - HA VAL 73 5.36 +/- 0.68 14.815% * 45.1047% (0.29 3.59 22.92) = 42.708% kept QD1 ILE 68 - HA VAL 73 5.87 +/- 2.49 20.340% * 31.6784% (0.33 2.21 8.98) = 41.183% kept QG2 ILE 101 - HA VAL 73 9.57 +/- 4.13 13.930% * 12.5883% (0.15 1.94 1.75) = 11.208% kept HG LEU 67 - HA VAL 73 8.36 +/- 3.71 10.123% * 4.2446% (0.06 1.67 2.13) = 2.746% kept QG2 ILE 48 - HA VAL 87 9.99 +/- 7.11 17.670% * 1.0977% (0.05 0.54 0.02) = 1.240% kept HG3 LYS+ 66 - HA VAL 73 11.01 +/- 3.15 1.920% * 3.0520% (0.26 0.28 0.02) = 0.375% kept QG2 ILE 101 - HA VAL 87 15.83 +/- 5.45 7.992% * 0.5373% (0.04 0.33 0.12) = 0.274% kept QG2 ILE 48 - HA VAL 73 9.56 +/- 1.90 3.245% * 1.0747% (0.19 0.13 0.02) = 0.223% kept QG2 VAL 40 - HA VAL 73 12.39 +/- 3.51 1.471% * 0.2794% (0.32 0.02 0.02) = 0.026% HG2 PRO 59 - HA VAL 87 21.92 +/- 8.51 4.338% * 0.0143% (0.02 0.02 0.02) = 0.004% QD1 ILE 68 - HA VAL 87 13.50 +/- 1.92 0.839% * 0.0715% (0.08 0.02 0.02) = 0.004% HG LEU 74 - HA VAL 87 16.69 +/- 3.93 0.893% * 0.0626% (0.07 0.02 0.02) = 0.004% QG2 VAL 40 - HA VAL 87 17.27 +/- 3.14 0.502% * 0.0696% (0.08 0.02 0.02) = 0.002% HG2 PRO 59 - HA VAL 73 17.70 +/- 5.00 0.567% * 0.0573% (0.07 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA VAL 87 19.36 +/- 5.24 0.545% * 0.0551% (0.06 0.02 0.02) = 0.002% HG LEU 67 - HA VAL 87 17.21 +/- 4.12 0.811% * 0.0126% (0.01 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.55, 4.19, 62.60 ppm): 4 chemical-shift based assignments, quality = 0.221, support = 1.37, residual support = 1.74: T QD1 ILE 101 - HA VAL 73 9.71 +/- 3.76 39.562% * 89.9992% (0.22 10.00 1.38 1.75) = 94.008% kept HG13 ILE 101 - HA VAL 73 12.09 +/- 4.75 23.657% * 8.1593% (0.21 1.00 1.32 1.75) = 5.096% kept QD1 ILE 101 - HA VAL 87 15.94 +/- 4.44 19.180% * 0.9662% (0.04 1.00 0.76 0.12) = 0.489% kept HG13 ILE 101 - HA VAL 87 19.32 +/- 6.33 17.600% * 0.8752% (0.04 1.00 0.72 0.12) = 0.407% kept Distance limit 5.50 A violated in 12 structures by 2.64 A, kept. Peak 439 (8.23, 0.92, 20.86 ppm): 16 chemical-shift based assignments, quality = 0.169, support = 4.0, residual support = 23.3: HN VAL 105 - QG2 VAL 105 2.90 +/- 0.57 40.818% * 53.4185% (0.22 3.20 24.40) = 57.646% kept HN THR 106 - QG2 VAL 105 2.96 +/- 0.65 40.594% * 39.2023% (0.10 5.12 21.89) = 42.072% kept HN SER 49 - QG2 VAL 87 11.06 +/- 6.58 3.889% * 0.8380% (0.55 0.02 0.02) = 0.086% HN GLY 58 - QG2 VAL 105 14.95 +/- 7.58 5.118% * 0.5312% (0.35 0.02 0.02) = 0.072% HN GLY 58 - QG2 VAL 87 18.41 +/- 7.06 1.401% * 0.8087% (0.53 0.02 0.02) = 0.030% HN GLU- 45 - QG2 VAL 87 12.38 +/- 4.92 3.163% * 0.3145% (0.21 0.02 0.10) = 0.026% HN SER 49 - QG2 VAL 105 14.78 +/- 4.94 0.783% * 0.5504% (0.36 0.02 0.02) = 0.011% HN LEU 67 - QG2 VAL 87 13.85 +/- 3.34 0.571% * 0.7516% (0.50 0.02 0.02) = 0.011% HN LYS+ 81 - QG2 VAL 105 17.86 +/- 7.57 0.669% * 0.4936% (0.33 0.02 0.02) = 0.009% HN VAL 94 - QG2 VAL 87 12.15 +/- 1.89 0.573% * 0.5421% (0.36 0.02 0.02) = 0.008% HN LYS+ 81 - QG2 VAL 87 14.16 +/- 1.82 0.401% * 0.7516% (0.50 0.02 0.02) = 0.008% HN LEU 67 - QG2 VAL 105 14.50 +/- 3.38 0.498% * 0.4936% (0.33 0.02 0.02) = 0.007% HN VAL 105 - QG2 VAL 87 18.82 +/- 5.66 0.419% * 0.5083% (0.33 0.02 0.02) = 0.006% HN VAL 94 - QG2 VAL 105 19.06 +/- 4.52 0.354% * 0.3561% (0.23 0.02 0.02) = 0.003% HN GLU- 45 - QG2 VAL 105 15.62 +/- 3.82 0.512% * 0.2066% (0.14 0.02 0.02) = 0.003% HN THR 106 - QG2 VAL 87 20.65 +/- 6.02 0.237% * 0.2330% (0.15 0.02 0.02) = 0.001% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 440 (4.80, 0.91, 20.89 ppm): 4 chemical-shift based assignments, quality = 0.347, support = 1.12, residual support = 3.53: HA GLU- 107 - QG2 VAL 105 4.78 +/- 0.77 87.429% * 96.1426% (0.35 1.12 3.54) = 99.802% kept HA GLU- 107 - QG2 VAL 87 21.76 +/- 6.60 4.676% * 2.2835% (0.46 0.02 0.02) = 0.127% kept HA MET 97 - QG2 VAL 105 17.09 +/- 2.68 4.949% * 0.6760% (0.14 0.02 0.02) = 0.040% HA MET 97 - QG2 VAL 87 16.29 +/- 2.48 2.946% * 0.8980% (0.18 0.02 0.02) = 0.031% Distance limit 5.41 A violated in 1 structures by 0.11 A, kept. Peak 442 (4.13, 0.92, 21.03 ppm): 12 chemical-shift based assignments, quality = 0.343, support = 4.99, residual support = 42.9: O T HA VAL 87 - QG2 VAL 87 2.98 +/- 0.27 48.312% * 88.1640% (0.35 10.0 10.00 5.11 43.97) = 95.317% kept HB THR 106 - QG2 VAL 105 4.45 +/- 0.83 20.217% * 10.0054% (0.32 1.0 1.00 2.46 21.89) = 4.527% kept T HA VAL 87 - QG2 VAL 105 19.94 +/- 7.00 4.557% * 0.7526% (0.29 1.0 10.00 0.02 0.02) = 0.077% HD2 PRO 59 - QG2 VAL 105 15.64 +/- 7.78 10.526% * 0.1532% (0.60 1.0 1.00 0.02 0.02) = 0.036% HD2 PRO 59 - QG2 VAL 87 18.54 +/- 7.12 3.768% * 0.1795% (0.70 1.0 1.00 0.02 0.02) = 0.015% HA2 GLY 71 - QG2 VAL 87 11.07 +/- 3.81 2.863% * 0.1775% (0.69 1.0 1.00 0.02 0.02) = 0.011% HA THR 46 - QG2 VAL 87 12.03 +/- 5.85 5.361% * 0.0559% (0.22 1.0 1.00 0.02 0.02) = 0.007% HA2 GLY 71 - QG2 VAL 105 17.60 +/- 4.64 1.386% * 0.1516% (0.59 1.0 1.00 0.02 0.02) = 0.005% HA ARG+ 53 - QG2 VAL 105 15.43 +/- 5.83 1.273% * 0.1000% (0.39 1.0 1.00 0.02 0.02) = 0.003% HA ARG+ 53 - QG2 VAL 87 17.41 +/- 6.66 0.606% * 0.1172% (0.46 1.0 1.00 0.02 0.02) = 0.002% HA THR 46 - QG2 VAL 105 15.40 +/- 4.46 0.768% * 0.0477% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB THR 106 - QG2 VAL 87 21.74 +/- 5.88 0.363% * 0.0953% (0.37 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 445 (4.02, 0.83, 20.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 518 (8.47, 4.31, 61.93 ppm): 12 chemical-shift based assignments, quality = 0.301, support = 2.04, residual support = 6.21: O HN GLU- 107 - HA THR 106 2.19 +/- 0.06 70.676% * 91.5623% (0.30 10.0 2.05 6.19) = 99.261% kept HN GLU- 18 - HA VAL 94 9.45 +/- 4.72 15.273% * 2.5181% (0.16 1.0 1.06 10.89) = 0.590% kept HN GLU- 18 - HA ILE 29 10.17 +/- 2.83 1.690% * 5.1229% (0.29 1.0 1.17 0.02) = 0.133% kept HN GLY 92 - HA THR 106 24.64 +/- 6.92 5.205% * 0.0892% (0.29 1.0 0.02 0.02) = 0.007% HN GLY 92 - HA VAL 94 6.60 +/- 0.49 2.781% * 0.0813% (0.27 1.0 0.02 0.60) = 0.003% HN GLY 92 - HA ILE 29 16.30 +/- 4.29 0.617% * 0.1494% (0.49 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HA VAL 94 24.84 +/- 6.31 1.013% * 0.0835% (0.28 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA ILE 29 12.25 +/- 2.82 0.631% * 0.0876% (0.29 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA VAL 94 9.90 +/- 1.65 1.120% * 0.0477% (0.16 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HA ILE 29 18.35 +/- 4.75 0.333% * 0.1534% (0.51 1.0 0.02 0.02) = 0.001% HN GLU- 18 - HA THR 106 20.58 +/- 5.19 0.391% * 0.0523% (0.17 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA THR 106 19.59 +/- 5.62 0.271% * 0.0523% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 519 (8.25, 4.31, 61.89 ppm): 18 chemical-shift based assignments, quality = 0.227, support = 3.68, residual support = 18.9: O HN THR 106 - HA THR 106 2.85 +/- 0.08 62.581% * 97.9295% (0.23 10.0 3.69 18.91) = 99.851% kept HN SER 49 - HA ILE 29 8.24 +/- 2.28 7.606% * 0.9305% (0.16 1.0 0.27 0.25) = 0.115% kept HN LEU 67 - HA ILE 29 10.37 +/- 2.79 7.677% * 0.1135% (0.26 1.0 0.02 0.02) = 0.014% HN GLY 58 - HA THR 106 18.88 +/- 9.83 3.301% * 0.0574% (0.13 1.0 0.02 0.02) = 0.003% HN SER 49 - HA VAL 94 16.09 +/- 3.93 4.145% * 0.0409% (0.10 1.0 0.02 0.02) = 0.003% HN GLY 58 - HA ILE 29 15.74 +/- 3.79 1.558% * 0.0935% (0.22 1.0 0.02 0.02) = 0.002% HN ASN 89 - HA ILE 29 15.12 +/- 5.54 3.308% * 0.0412% (0.10 1.0 0.02 0.02) = 0.002% HN ASN 89 - HA VAL 94 10.09 +/- 2.25 3.906% * 0.0248% (0.06 1.0 0.02 0.02) = 0.002% HN THR 106 - HA VAL 94 24.26 +/- 5.42 0.876% * 0.0961% (0.22 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA VAL 94 12.48 +/- 2.09 1.030% * 0.0684% (0.16 1.0 0.02 0.02) = 0.001% HN THR 106 - HA ILE 29 18.13 +/- 3.88 0.409% * 0.1594% (0.37 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA ILE 29 18.57 +/- 4.29 0.498% * 0.1135% (0.26 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA VAL 94 15.17 +/- 3.11 0.750% * 0.0684% (0.16 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA THR 106 23.30 +/- 8.44 0.547% * 0.0697% (0.16 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA VAL 94 22.43 +/- 5.23 0.633% * 0.0564% (0.13 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA THR 106 19.17 +/- 3.71 0.325% * 0.0697% (0.16 1.0 0.02 0.02) = 0.000% HN SER 49 - HA THR 106 19.25 +/- 5.88 0.514% * 0.0417% (0.10 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA THR 106 24.51 +/- 6.20 0.336% * 0.0253% (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 520 (8.07, 0.84, 20.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 521 (7.81, 0.91, 20.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 525 (4.32, 4.31, 61.98 ppm): 2 diagonal assignments: HA ILE 29 - HA ILE 29 (0.59) kept HA VAL 94 - HA VAL 94 (0.11) kept Peak 526 (4.20, 4.31, 61.92 ppm): 15 chemical-shift based assignments, quality = 0.236, support = 0.0495, residual support = 0.0416: HA VAL 73 - HA VAL 94 8.85 +/- 1.47 14.194% * 19.6905% (0.15 0.10 0.02) = 36.658% kept HA ASP- 82 - HA ILE 29 16.65 +/- 5.16 8.280% * 11.4830% (0.45 0.02 0.02) = 12.471% kept HA VAL 73 - HA ILE 29 12.00 +/- 3.34 10.944% * 8.1733% (0.32 0.02 0.02) = 11.733% kept HB3 SER 49 - HA ILE 29 8.68 +/- 2.93 17.718% * 4.0587% (0.16 0.02 0.25) = 9.432% kept HA ASP- 82 - HA VAL 94 13.22 +/- 3.61 7.812% * 5.5048% (0.21 0.02 0.02) = 5.641% kept HA GLU- 64 - HA ILE 29 15.59 +/- 3.32 3.368% * 11.6630% (0.45 0.02 0.02) = 5.152% kept HA GLU- 64 - HA VAL 94 18.51 +/- 3.98 6.306% * 5.5911% (0.22 0.02 0.02) = 4.624% kept HA ALA 42 - HA ILE 29 11.07 +/- 1.77 7.147% * 3.3083% (0.13 0.02 0.02) = 3.101% kept HA ASP- 82 - HA THR 106 22.89 +/- 7.68 2.175% * 8.0129% (0.31 0.02 0.02) = 2.285% kept HA GLU- 64 - HA THR 106 20.65 +/- 6.39 2.078% * 8.1386% (0.32 0.02 0.02) = 2.218% kept HA VAL 73 - HA THR 106 20.01 +/- 5.68 2.939% * 5.7034% (0.22 0.02 0.02) = 2.199% kept HB3 SER 49 - HA VAL 94 17.42 +/- 4.55 6.794% * 1.9457% (0.08 0.02 0.02) = 1.734% kept HA ALA 42 - HA VAL 94 15.63 +/- 3.31 6.095% * 1.5859% (0.06 0.02 0.02) = 1.268% kept HB3 SER 49 - HA THR 106 18.85 +/- 6.99 3.294% * 2.8322% (0.11 0.02 0.02) = 1.224% kept HA ALA 42 - HA THR 106 21.77 +/- 3.82 0.854% * 2.3085% (0.09 0.02 0.02) = 0.259% kept Distance limit 4.43 A violated in 13 structures by 1.62 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 527 (3.86, 0.91, 20.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 528 (2.11, 0.91, 20.59 ppm): 9 chemical-shift based assignments, quality = 0.143, support = 3.75, residual support = 43.9: O T HB VAL 87 - QG2 VAL 87 2.13 +/- 0.01 78.883% * 99.2457% (0.14 10.0 10.00 3.75 43.97) = 99.934% kept T HB VAL 47 - QG2 VAL 87 10.98 +/- 5.63 15.276% * 0.3125% (0.04 1.0 10.00 0.02 0.02) = 0.061% HB VAL 65 - QG2 VAL 87 15.56 +/- 5.51 2.197% * 0.0655% (0.09 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 56 - QG2 VAL 87 16.63 +/- 7.06 0.965% * 0.1004% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 43 - QG2 VAL 87 13.06 +/- 3.17 0.766% * 0.0992% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - QG2 VAL 87 14.79 +/- 3.18 0.549% * 0.0964% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 43 - QG2 VAL 87 13.26 +/- 3.16 0.635% * 0.0313% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 87 15.30 +/- 4.02 0.386% * 0.0313% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 87 17.11 +/- 4.31 0.343% * 0.0177% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 529 (1.87, 4.27, 61.86 ppm): 12 chemical-shift based assignments, quality = 0.199, support = 1.23, residual support = 2.0: HB2 PRO 104 - HA THR 106 6.97 +/- 0.96 28.752% * 91.3640% (0.20 1.25 2.04) = 98.006% kept HB3 ARG+ 84 - HA SER 49 15.13 +/- 5.57 9.925% * 1.1469% (0.16 0.02 0.02) = 0.425% kept HB2 PRO 104 - HA SER 49 16.45 +/- 6.55 9.976% * 1.0217% (0.14 0.02 0.02) = 0.380% kept HB3 LYS+ 72 - HA THR 106 22.50 +/- 5.42 5.196% * 1.3678% (0.19 0.02 0.02) = 0.265% kept HB3 ARG+ 84 - HA THR 106 22.52 +/- 6.92 3.247% * 1.6376% (0.22 0.02 0.02) = 0.198% kept HB3 LYS+ 72 - HA SER 49 15.92 +/- 3.28 5.510% * 0.9580% (0.13 0.02 0.02) = 0.197% kept HB2 LYS+ 66 - HA SER 49 12.59 +/- 4.17 11.574% * 0.3938% (0.05 0.02 0.02) = 0.170% kept HG2 GLU- 18 - HA THR 106 20.61 +/- 6.38 5.106% * 0.5623% (0.08 0.02 0.02) = 0.107% kept HB3 PRO 59 - HA SER 49 13.40 +/- 3.45 10.742% * 0.2437% (0.03 0.02 0.02) = 0.098% HB3 PRO 59 - HA THR 106 20.74 +/- 8.82 4.687% * 0.3480% (0.05 0.02 0.02) = 0.061% HB2 LYS+ 66 - HA THR 106 19.98 +/- 4.73 2.475% * 0.5623% (0.08 0.02 0.02) = 0.052% HG2 GLU- 18 - HA SER 49 16.71 +/- 2.71 2.809% * 0.3938% (0.05 0.02 0.02) = 0.041% Distance limit 5.50 A violated in 6 structures by 0.94 A, kept. Not enough quality. Peak unassigned. Peak 531 (1.18, 4.31, 62.00 ppm): 15 chemical-shift based assignments, quality = 0.323, support = 1.76, residual support = 18.9: O T QG2 THR 106 - HA THR 106 2.52 +/- 0.22 75.099% * 95.5995% (0.32 10.0 10.00 1.76 18.91) = 99.910% kept T QG2 THR 106 - HA VAL 94 21.73 +/- 5.17 1.820% * 1.0756% (0.36 1.0 10.00 0.02 0.02) = 0.027% HB3 LYS+ 66 - HA ILE 29 11.90 +/- 3.16 6.750% * 0.2038% (0.69 1.0 1.00 0.02 0.02) = 0.019% T QG2 THR 106 - HA ILE 29 16.27 +/- 4.06 0.692% * 1.9325% (0.65 1.0 10.00 0.02 0.02) = 0.019% HB ILE 68 - HA ILE 29 8.58 +/- 1.74 5.329% * 0.1403% (0.48 1.0 1.00 0.02 0.02) = 0.010% HB ILE 68 - HA VAL 94 10.45 +/- 2.48 3.192% * 0.0781% (0.26 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 74 - HA ILE 29 12.87 +/- 3.13 1.040% * 0.2025% (0.69 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 74 - HA VAL 94 10.00 +/- 1.82 1.818% * 0.1127% (0.38 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 74 - HA THR 106 20.31 +/- 5.61 0.994% * 0.1002% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA VAL 94 14.33 +/- 2.64 0.834% * 0.1134% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - HA ILE 29 15.90 +/- 3.52 0.609% * 0.1322% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - HA VAL 94 21.23 +/- 5.31 0.616% * 0.0736% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - HA THR 106 20.14 +/- 8.76 0.656% * 0.0654% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA THR 106 19.99 +/- 4.32 0.245% * 0.1008% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB ILE 68 - HA THR 106 19.52 +/- 2.70 0.306% * 0.0694% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 533 (0.94, 4.31, 61.90 ppm): 27 chemical-shift based assignments, quality = 0.41, support = 5.15, residual support = 73.8: O QG2 ILE 29 - HA ILE 29 2.34 +/- 0.29 45.793% * 45.8642% (0.40 10.0 5.27 74.43) = 62.794% kept O HG12 ILE 29 - HA ILE 29 3.17 +/- 0.56 25.212% * 48.0552% (0.42 10.0 5.04 74.43) = 36.223% kept QG1 VAL 105 - HA THR 106 5.03 +/- 0.55 5.905% * 3.2835% (0.25 1.0 2.32 21.89) = 0.580% kept QD1 LEU 17 - HA ILE 29 9.13 +/- 4.27 5.973% * 2.1842% (0.38 1.0 1.00 7.22) = 0.390% kept QD1 LEU 17 - HA THR 106 17.65 +/- 6.02 2.643% * 0.0275% (0.24 1.0 0.02 0.02) = 0.002% HG12 ILE 68 - HA ILE 29 8.33 +/- 1.46 1.257% * 0.0459% (0.40 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HA VAL 94 9.55 +/- 4.40 2.295% * 0.0242% (0.21 1.0 0.02 1.81) = 0.002% QG2 VAL 62 - HA VAL 94 15.76 +/- 5.15 1.569% * 0.0264% (0.23 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HA ILE 29 13.95 +/- 3.91 0.495% * 0.0475% (0.42 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 94 10.73 +/- 2.47 0.771% * 0.0255% (0.22 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA ILE 29 14.18 +/- 3.12 0.406% * 0.0448% (0.39 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HA ILE 29 11.18 +/- 2.27 0.741% * 0.0199% (0.18 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 94 8.25 +/- 1.32 1.451% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 94 10.83 +/- 3.22 1.273% * 0.0111% (0.10 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 94 19.59 +/- 5.53 0.527% * 0.0234% (0.21 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA ILE 29 11.82 +/- 3.21 0.622% * 0.0182% (0.16 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA THR 106 15.15 +/- 3.20 0.357% * 0.0290% (0.26 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 94 12.98 +/- 2.52 0.386% * 0.0255% (0.22 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 94 18.93 +/- 4.43 0.393% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA ILE 29 17.23 +/- 3.45 0.175% * 0.0421% (0.37 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA THR 106 18.75 +/- 3.93 0.222% * 0.0304% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 106 17.51 +/- 5.13 0.216% * 0.0301% (0.27 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 94 15.82 +/- 2.96 0.243% * 0.0267% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA THR 106 20.96 +/- 7.34 0.224% * 0.0266% (0.23 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA THR 106 17.42 +/- 5.72 0.397% * 0.0115% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA THR 106 15.35 +/- 3.01 0.333% * 0.0126% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA THR 106 19.53 +/- 3.16 0.123% * 0.0290% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 538 (0.85, 0.84, 20.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (0.71, 0.80, 61.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (9.04, 4.31, 61.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (8.81, 4.26, 61.69 ppm): 12 chemical-shift based assignments, quality = 0.212, support = 3.97, residual support = 17.1: O HN LYS+ 60 - HA PRO 59 3.15 +/- 0.33 64.789% * 96.7674% (0.21 10.0 3.99 17.20) = 99.554% kept HN ASN 57 - HA PRO 59 6.61 +/- 0.62 7.863% * 2.2448% (0.30 1.0 0.33 0.02) = 0.280% kept HN ASN 57 - HA SER 49 10.32 +/- 4.43 15.638% * 0.6440% (0.12 1.0 0.24 0.02) = 0.160% kept HN LYS+ 60 - HA SER 49 11.61 +/- 3.21 2.893% * 0.0384% (0.08 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA PRO 59 18.78 +/- 4.48 0.609% * 0.1263% (0.28 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA THR 106 18.70 +/- 8.92 1.628% * 0.0317% (0.07 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA SER 49 14.13 +/- 2.92 1.016% * 0.0501% (0.11 1.0 0.02 0.37) = 0.001% HN SER 69 - HA PRO 59 16.32 +/- 3.65 1.608% * 0.0279% (0.06 1.0 0.02 0.02) = 0.001% HN SER 69 - HA SER 49 12.45 +/- 3.10 2.129% * 0.0111% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA THR 106 19.69 +/- 7.85 0.804% * 0.0225% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA THR 106 19.72 +/- 5.12 0.549% * 0.0294% (0.06 1.0 0.02 0.02) = 0.000% HN SER 69 - HA THR 106 19.80 +/- 4.01 0.474% * 0.0065% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.23, 4.22, 61.70 ppm): 16 chemical-shift based assignments, quality = 0.433, support = 4.5, residual support = 20.8: O HN SER 49 - HA SER 49 2.70 +/- 0.23 61.292% * 89.6444% (0.44 10.0 4.53 21.06) = 98.131% kept HN GLU- 45 - HA SER 49 7.50 +/- 2.31 11.546% * 4.7291% (0.12 1.0 3.72 11.30) = 0.975% kept HN GLY 58 - HA PRO 59 5.18 +/- 0.47 9.807% * 5.0162% (0.23 1.0 2.13 0.02) = 0.879% kept HN LEU 67 - HA SER 49 11.48 +/- 3.32 2.582% * 0.0883% (0.43 1.0 0.02 0.02) = 0.004% HN GLY 58 - HA SER 49 12.14 +/- 4.24 2.205% * 0.0913% (0.45 1.0 0.02 0.02) = 0.004% HN VAL 105 - HA SER 49 16.35 +/- 6.60 2.164% * 0.0445% (0.22 1.0 0.02 0.02) = 0.002% HN VAL 105 - HA PRO 59 17.04 +/- 8.70 3.674% * 0.0229% (0.11 1.0 0.02 0.02) = 0.002% HN SER 49 - HA PRO 59 12.43 +/- 3.58 1.811% * 0.0462% (0.23 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA PRO 59 12.02 +/- 2.20 0.995% * 0.0455% (0.22 1.0 0.02 0.02) = 0.001% HN VAL 94 - HA SER 49 17.81 +/- 3.96 0.666% * 0.0481% (0.23 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA SER 49 18.38 +/- 3.28 0.343% * 0.0883% (0.43 1.0 0.02 0.02) = 0.001% HN THR 106 - HA SER 49 18.79 +/- 6.80 0.696% * 0.0343% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 59 20.18 +/- 5.36 0.331% * 0.0455% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 59 20.72 +/- 5.58 0.571% * 0.0248% (0.12 1.0 0.02 0.02) = 0.000% HN THR 106 - HA PRO 59 19.85 +/- 8.68 0.780% * 0.0177% (0.09 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 59 14.38 +/- 2.23 0.537% * 0.0131% (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 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): 6 chemical-shift based assignments, quality = 0.207, support = 2.59, residual support = 21.1: O HB2 SER 49 - HA SER 49 2.78 +/- 0.22 81.409% * 99.4346% (0.21 10.0 2.60 21.06) = 99.971% kept HB3 SER 85 - HA SER 49 13.08 +/- 6.89 4.767% * 0.2626% (0.55 1.0 0.02 0.17) = 0.015% HB3 SER 85 - HA PRO 59 18.92 +/- 6.32 5.760% * 0.1233% (0.26 1.0 0.02 0.02) = 0.009% HB2 SER 49 - HA PRO 59 12.40 +/- 4.52 7.228% * 0.0467% (0.10 1.0 0.02 0.02) = 0.004% HB THR 38 - HA SER 49 18.03 +/- 3.11 0.420% * 0.0904% (0.19 1.0 0.02 0.02) = 0.000% HB THR 38 - HA PRO 59 20.98 +/- 5.00 0.417% * 0.0424% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.85 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): 36 chemical-shift based assignments, quality = 0.0618, support = 3.17, residual support = 10.5: T HB3 GLU- 45 - HA SER 49 6.56 +/- 2.57 12.133% * 46.9661% (0.07 10.00 3.19 11.30) = 52.611% kept T HB2 GLU- 45 - HA SER 49 6.75 +/- 2.92 10.517% * 30.8589% (0.04 10.00 3.58 11.30) = 29.965% kept HB3 GLU- 107 - HA THR 106 5.14 +/- 0.47 12.469% * 9.6589% (0.09 1.00 2.89 6.19) = 11.119% kept HG2 GLU- 64 - HA PRO 59 7.12 +/- 2.48 10.758% * 2.7462% (0.08 1.00 0.98 0.86) = 2.728% kept HB VAL 105 - HA THR 106 5.62 +/- 0.41 9.041% * 2.5582% (0.02 1.00 3.41 21.89) = 2.135% kept HG3 PRO 86 - HA SER 49 14.14 +/- 8.14 7.600% * 0.5876% (0.06 1.00 0.27 0.13) = 0.412% kept HB2 LYS+ 44 - HA SER 49 9.68 +/- 1.90 2.236% * 1.4960% (0.05 1.00 0.81 0.02) = 0.309% kept T HB3 GLU- 45 - HA PRO 59 13.70 +/- 2.69 1.729% * 1.5181% (0.21 10.00 0.02 0.02) = 0.242% kept T HB2 GLU- 45 - HA PRO 59 14.10 +/- 2.70 1.953% * 0.9975% (0.14 10.00 0.02 0.02) = 0.180% kept T HB3 GLU- 75 - HA PRO 59 15.76 +/- 6.07 1.536% * 0.9368% (0.13 10.00 0.02 0.02) = 0.133% kept T HB3 GLU- 75 - HA SER 49 14.31 +/- 3.60 1.379% * 0.2898% (0.04 10.00 0.02 0.02) = 0.037% HB3 PRO 31 - HA PRO 59 17.29 +/- 4.50 2.048% * 0.1194% (0.17 1.00 0.02 0.02) = 0.023% HB VAL 62 - HA PRO 59 10.09 +/- 1.33 1.353% * 0.1427% (0.20 1.00 0.02 0.02) = 0.018% HG3 PRO 86 - HA PRO 59 20.84 +/- 6.63 1.181% * 0.1427% (0.20 1.00 0.02 0.02) = 0.016% HB3 GLU- 107 - HA PRO 59 20.97 +/- 8.73 0.913% * 0.1630% (0.23 1.00 0.02 0.02) = 0.014% HB VAL 105 - HA PRO 59 18.01 +/- 8.87 2.527% * 0.0366% (0.05 1.00 0.02 0.02) = 0.009% HB2 LYS+ 44 - HA PRO 59 15.59 +/- 3.44 0.755% * 0.1194% (0.17 1.00 0.02 0.02) = 0.008% HB VAL 62 - HA SER 49 14.15 +/- 5.51 1.625% * 0.0441% (0.06 1.00 0.02 0.53) = 0.007% HG2 PRO 86 - HA SER 49 13.98 +/- 8.28 6.943% * 0.0079% (0.01 1.00 0.02 0.13) = 0.005% HB3 PRO 31 - HA SER 49 13.40 +/- 2.89 1.405% * 0.0369% (0.05 1.00 0.02 0.02) = 0.005% HG2 GLU- 64 - HA SER 49 12.65 +/- 4.58 2.597% * 0.0174% (0.02 1.00 0.02 0.02) = 0.004% HG2 PRO 86 - HA PRO 59 20.74 +/- 6.72 1.008% * 0.0254% (0.04 1.00 0.02 0.02) = 0.002% HB3 GLU- 107 - HA SER 49 20.05 +/- 7.20 0.484% * 0.0504% (0.07 1.00 0.02 0.02) = 0.002% HB VAL 62 - HA THR 106 21.40 +/- 6.40 0.364% * 0.0585% (0.08 1.00 0.02 0.02) = 0.002% HB3 GLU- 45 - HA THR 106 20.34 +/- 4.93 0.337% * 0.0623% (0.09 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - HA THR 106 18.76 +/- 6.63 0.490% * 0.0384% (0.05 1.00 0.02 0.02) = 0.002% HB2 LYS+ 44 - HA THR 106 20.81 +/- 4.71 0.354% * 0.0490% (0.07 1.00 0.02 0.02) = 0.002% HB3 PRO 31 - HA THR 106 19.14 +/- 4.28 0.333% * 0.0490% (0.07 1.00 0.02 0.02) = 0.002% HB2 GLU- 18 - HA PRO 59 18.83 +/- 3.87 0.353% * 0.0457% (0.06 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA SER 49 17.07 +/- 6.83 1.382% * 0.0113% (0.02 1.00 0.02 0.02) = 0.001% HG3 PRO 86 - HA THR 106 24.20 +/- 7.85 0.247% * 0.0585% (0.08 1.00 0.02 0.02) = 0.001% HB2 GLU- 45 - HA THR 106 20.33 +/- 4.78 0.324% * 0.0409% (0.06 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HA THR 106 19.55 +/- 6.96 0.481% * 0.0230% (0.03 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA THR 106 20.77 +/- 5.67 0.394% * 0.0188% (0.03 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA SER 49 15.92 +/- 2.57 0.447% * 0.0141% (0.02 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA THR 106 24.07 +/- 7.91 0.303% * 0.0104% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 554 (1.96, 4.30, 61.72 ppm): 5 chemical-shift based assignments, quality = 0.103, support = 1.01, residual support = 1.59: HG3 PRO 104 - HA THR 106 8.02 +/- 1.17 34.514% * 79.0963% (0.12 1.12 2.04) = 76.535% kept HB2 LYS+ 108 - HA THR 106 7.17 +/- 0.85 45.029% * 18.1733% (0.05 0.67 0.15) = 22.942% kept HB3 LYS+ 55 - HA THR 106 18.69 +/- 7.23 10.107% * 0.9986% (0.08 0.02 0.02) = 0.283% kept HG3 PRO 31 - HA THR 106 18.69 +/- 3.73 4.195% * 1.0698% (0.09 0.02 0.02) = 0.126% kept HB2 GLU- 75 - HA THR 106 19.09 +/- 6.89 6.156% * 0.6620% (0.06 0.02 0.02) = 0.114% kept Distance limit 5.50 A violated in 5 structures by 1.07 A, kept. Not enough quality. Peak unassigned. Peak 555 (1.04, 0.89, 20.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 556 (0.87, 2.09, 20.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 557 (0.84, 4.27, 61.72 ppm): 18 chemical-shift based assignments, quality = 0.15, support = 1.29, residual support = 1.51: HB ILE 101 - HA PRO 59 15.09 +/- 6.93 10.819% * 51.2398% (0.19 1.00 1.67 2.42) = 59.470% kept QD1 ILE 29 - HA SER 49 6.65 +/- 1.57 17.067% * 13.0654% (0.10 1.00 0.85 0.25) = 23.920% kept QG2 ILE 100 - HA PRO 59 13.55 +/- 4.20 4.062% * 15.8217% (0.09 1.00 1.05 0.02) = 6.895% kept T QG1 VAL 94 - HA THR 106 19.53 +/- 5.27 4.922% * 7.9659% (0.04 10.00 0.12 0.02) = 4.206% kept HB ILE 101 - HA SER 49 14.29 +/- 5.40 3.954% * 7.9048% (0.10 1.00 0.47 0.36) = 3.353% kept QG2 ILE 100 - HA SER 49 11.57 +/- 3.92 8.320% * 0.7420% (0.05 1.00 0.09 0.02) = 0.662% kept T QD2 LEU 17 - HA THR 106 17.78 +/- 5.74 5.794% * 0.6854% (0.02 10.00 0.02 0.02) = 0.426% kept QD1 ILE 29 - HA PRO 59 13.08 +/- 2.33 4.619% * 0.5619% (0.18 1.00 0.02 0.02) = 0.278% kept QG1 VAL 94 - HA PRO 59 16.48 +/- 4.75 4.739% * 0.2759% (0.09 1.00 0.02 0.02) = 0.140% kept HB ILE 101 - HA THR 106 12.73 +/- 2.76 4.491% * 0.2893% (0.09 1.00 0.02 0.02) = 0.139% kept QG2 ILE 100 - HA THR 106 11.87 +/- 3.05 8.117% * 0.1424% (0.04 1.00 0.02 0.02) = 0.124% kept QD1 LEU 90 - HA SER 49 14.84 +/- 4.43 4.641% * 0.1800% (0.06 1.00 0.02 0.02) = 0.090% QD1 ILE 29 - HA THR 106 15.39 +/- 3.73 2.344% * 0.2647% (0.08 1.00 0.02 0.02) = 0.067% QD2 LEU 17 - HA SER 49 12.95 +/- 4.20 7.656% * 0.0795% (0.02 1.00 0.02 0.02) = 0.065% QG1 VAL 94 - HA SER 49 13.75 +/- 3.62 3.754% * 0.1507% (0.05 1.00 0.02 0.02) = 0.061% QD1 LEU 90 - HA PRO 59 18.70 +/- 4.43 1.498% * 0.3296% (0.10 1.00 0.02 0.02) = 0.053% QD2 LEU 17 - HA PRO 59 16.54 +/- 3.70 2.371% * 0.1455% (0.05 1.00 0.02 0.02) = 0.037% QD1 LEU 90 - HA THR 106 22.18 +/- 5.81 0.831% * 0.1553% (0.05 1.00 0.02 0.02) = 0.014% Distance limit 5.34 A violated in 2 structures by 0.58 A, kept. Not enough quality. Peak unassigned. Peak 558 (0.70, 4.26, 61.76 ppm): 33 chemical-shift based assignments, quality = 0.175, support = 1.68, residual support = 8.31: O HG2 PRO 59 - HA PRO 59 3.89 +/- 0.03 22.565% * 58.0489% (0.18 10.0 1.00 0.75) = 75.001% kept QG2 ILE 48 - HA SER 49 4.79 +/- 0.81 14.025% * 18.2139% (0.14 1.0 4.13 51.50) = 14.627% kept QG2 ILE 101 - HA PRO 59 12.39 +/- 5.78 8.444% * 18.0643% (0.16 1.0 3.59 2.42) = 8.734% kept QG2 ILE 101 - HA SER 49 11.62 +/- 4.77 6.221% * 3.5555% (0.16 1.0 0.71 0.36) = 1.266% kept QG2 ILE 48 - HA PRO 59 10.17 +/- 4.40 7.713% * 0.5188% (0.14 1.0 0.12 0.02) = 0.229% kept HG2 PRO 59 - HA SER 49 13.34 +/- 3.61 3.080% * 0.1154% (0.18 1.0 0.02 0.02) = 0.020% HG LEU 67 - HA SER 49 11.27 +/- 3.79 2.819% * 0.1152% (0.18 1.0 0.02 0.02) = 0.019% QG2 VAL 94 - HA SER 49 13.27 +/- 3.28 4.345% * 0.0700% (0.11 1.0 0.02 0.02) = 0.017% QG2 VAL 94 - HA THR 106 18.96 +/- 4.82 5.380% * 0.0532% (0.08 1.0 0.02 0.02) = 0.016% HG LEU 67 - HA PRO 59 12.66 +/- 3.21 1.618% * 0.1158% (0.18 1.0 0.02 0.02) = 0.011% QG2 ILE 101 - HA THR 106 11.20 +/- 2.01 1.944% * 0.0761% (0.12 1.0 0.02 0.02) = 0.008% QG2 VAL 94 - HA PRO 59 15.87 +/- 4.35 1.631% * 0.0704% (0.11 1.0 0.02 0.02) = 0.007% QD1 ILE 19 - HA SER 49 12.38 +/- 1.78 1.179% * 0.0793% (0.13 1.0 0.02 0.02) = 0.005% HG2 PRO 59 - HA THR 106 20.57 +/- 9.28 0.947% * 0.0877% (0.14 1.0 0.02 0.02) = 0.005% QD1 ILE 19 - HA PRO 59 14.90 +/- 3.52 0.785% * 0.0797% (0.13 1.0 0.02 0.02) = 0.004% HG LEU 74 - HA PRO 59 16.35 +/- 4.50 0.915% * 0.0521% (0.08 1.0 0.02 0.02) = 0.003% QG2 ILE 48 - HA THR 106 16.98 +/- 5.12 0.709% * 0.0670% (0.11 1.0 0.02 0.02) = 0.003% QD1 ILE 68 - HA SER 49 10.15 +/- 2.60 2.643% * 0.0178% (0.03 1.0 0.02 0.02) = 0.003% QG1 VAL 62 - HA PRO 59 8.79 +/- 1.24 2.537% * 0.0179% (0.03 1.0 0.02 0.02) = 0.003% HG12 ILE 19 - HA SER 49 14.08 +/- 2.09 0.683% * 0.0654% (0.10 1.0 0.02 0.02) = 0.003% QG1 VAL 62 - HA SER 49 12.30 +/- 4.14 2.389% * 0.0178% (0.03 1.0 0.02 0.53) = 0.002% HG LEU 74 - HA SER 49 14.21 +/- 3.47 0.804% * 0.0518% (0.08 1.0 0.02 0.02) = 0.002% HG12 ILE 19 - HA PRO 59 17.20 +/- 3.99 0.586% * 0.0657% (0.10 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HA SER 49 12.54 +/- 2.07 0.993% * 0.0356% (0.06 1.0 0.02 0.02) = 0.002% QD1 ILE 68 - HA PRO 59 13.09 +/- 3.11 1.570% * 0.0179% (0.03 1.0 0.02 0.02) = 0.002% QD1 ILE 19 - HA THR 106 17.18 +/- 3.36 0.444% * 0.0602% (0.10 1.0 0.02 0.02) = 0.002% HG LEU 67 - HA THR 106 19.74 +/- 3.99 0.290% * 0.0875% (0.14 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HA PRO 59 16.01 +/- 3.61 0.565% * 0.0358% (0.06 1.0 0.02 0.02) = 0.001% HG LEU 74 - HA THR 106 19.90 +/- 5.83 0.418% * 0.0393% (0.06 1.0 0.02 0.02) = 0.001% HG12 ILE 19 - HA THR 106 20.02 +/- 3.65 0.242% * 0.0497% (0.08 1.0 0.02 0.02) = 0.001% QG1 VAL 62 - HA THR 106 18.06 +/- 5.59 0.794% * 0.0135% (0.02 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HA THR 106 18.70 +/- 4.52 0.272% * 0.0271% (0.04 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HA THR 106 16.10 +/- 2.79 0.451% * 0.0135% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 559 (0.60, 0.86, 20.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 560 (0.24, 0.88, 20.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (8.96, 1.14, 19.88 ppm): 5 chemical-shift based assignments, quality = 0.652, support = 4.86, residual support = 9.44: HN LEU 17 - QB ALA 33 7.50 +/- 3.79 30.484% * 76.9001% (0.67 5.60 11.25) = 83.362% kept HN MET 97 - QB ALA 33 8.19 +/- 3.13 21.096% * 16.7785% (0.65 1.26 0.48) = 12.587% kept HN THR 96 - QB ALA 33 9.27 +/- 4.10 20.474% * 4.4491% (0.23 0.95 0.11) = 3.239% kept HN ARG+ 22 - QB ALA 33 11.30 +/- 1.82 12.052% * 1.8036% (0.28 0.32 0.02) = 0.773% kept HN PHE 21 - QB ALA 33 9.42 +/- 1.69 15.894% * 0.0687% (0.17 0.02 0.02) = 0.039% Distance limit 5.50 A violated in 6 structures by 0.80 A, kept. Peak 562 (8.78, 1.15, 19.89 ppm): 3 chemical-shift based assignments, quality = 0.435, support = 3.5, residual support = 11.4: HN PHE 34 - QB ALA 33 3.37 +/- 0.27 70.566% * 69.9374% (0.42 3.79 12.67) = 89.831% kept HN THR 95 - QB ALA 33 9.84 +/- 4.30 19.825% * 26.4130% (0.61 0.98 0.44) = 9.531% kept HN SER 69 - QB ALA 33 9.05 +/- 2.11 9.609% * 3.6495% (0.51 0.16 0.02) = 0.638% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.20, 1.14, 19.89 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 3.68, residual support = 9.95: O HN ALA 33 - QB ALA 33 2.19 +/- 0.26 92.976% * 99.7005% (0.55 10.0 3.68 9.95) = 99.994% kept HN VAL 105 - QB ALA 33 16.11 +/- 5.69 3.203% * 0.0855% (0.47 1.0 0.02 0.02) = 0.003% HN VAL 94 - QB ALA 33 11.68 +/- 4.31 2.118% * 0.0805% (0.44 1.0 0.02 0.50) = 0.002% HN GLU- 45 - QB ALA 33 11.96 +/- 1.88 1.173% * 0.1117% (0.61 1.0 0.02 0.02) = 0.001% HN SER 49 - QB ALA 33 14.37 +/- 2.08 0.530% * 0.0218% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.63 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): 9 chemical-shift based assignments, quality = 0.243, support = 2.04, residual support = 17.8: HA LYS+ 32 - QB ALA 33 4.04 +/- 0.13 61.552% * 57.3317% (0.25 2.17 19.45) = 91.361% kept HA ILE 100 - QB ALA 33 10.72 +/- 3.67 15.696% * 14.4953% (0.16 0.83 0.24) = 5.890% kept HB THR 46 - QB ALA 33 13.09 +/- 2.59 3.630% * 19.8519% (0.30 0.63 0.02) = 1.866% kept HA ILE 101 - QB ALA 33 12.47 +/- 4.13 6.117% * 4.0927% (0.15 0.26 0.02) = 0.648% kept HA ALA 103 - QB ALA 33 15.78 +/- 5.53 7.213% * 0.5792% (0.27 0.02 0.02) = 0.108% kept HA ASN 76 - QB ALA 33 15.88 +/- 2.76 1.213% * 1.4058% (0.66 0.02 0.02) = 0.044% HA SER 77 - QB ALA 33 15.99 +/- 2.32 1.218% * 1.1769% (0.55 0.02 0.02) = 0.037% HA LYS+ 55 - QB ALA 33 17.77 +/- 3.66 1.403% * 0.6317% (0.30 0.02 0.02) = 0.023% HA PRO 86 - QB ALA 33 16.61 +/- 4.15 1.959% * 0.4349% (0.20 0.02 0.02) = 0.022% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 8 chemical-shift based assignments, quality = 0.654, support = 3.72, residual support = 13.1: T HG2 GLU- 18 - QB ALA 33 5.94 +/- 3.51 45.131% * 95.3593% (0.67 10.00 3.81 13.48) = 97.140% kept T HB3 PRO 35 - QB ALA 33 7.08 +/- 1.39 28.690% * 4.3663% (0.11 10.00 0.58 0.39) = 2.827% kept HB3 GLN 102 - QB ALA 33 13.61 +/- 5.59 17.894% * 0.0629% (0.44 1.00 0.02 0.02) = 0.025% HB3 ARG+ 84 - QB ALA 33 15.73 +/- 4.01 2.265% * 0.0551% (0.39 1.00 0.02 0.02) = 0.003% HB3 GLU- 54 - QB ALA 33 18.44 +/- 3.48 1.211% * 0.0668% (0.47 1.00 0.02 0.02) = 0.002% HB2 LEU 23 - QB ALA 33 14.27 +/- 1.83 2.228% * 0.0217% (0.15 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QB ALA 33 18.65 +/- 2.75 0.942% * 0.0436% (0.31 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - QB ALA 33 17.74 +/- 3.68 1.639% * 0.0243% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 5.37 A violated in 0 structures by 0.06 A, kept. Peak 571 (1.68, 1.41, 19.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 572 (1.71, 1.15, 20.01 ppm): 2 chemical-shift based assignments, quality = 0.496, support = 0.02, residual support = 0.02: HB ILE 48 - QB ALA 33 14.56 +/- 2.44 50.176% * 66.6708% (0.60 0.02 0.02) = 66.827% kept HB3 GLU- 50 - QB ALA 33 14.62 +/- 2.59 49.824% * 33.3292% (0.30 0.02 0.02) = 33.173% kept Distance limit 5.50 A violated in 20 structures by 7.03 A, eliminated. Peak unassigned. Peak 573 (1.62, 4.25, 61.41 ppm): 9 chemical-shift based assignments, quality = 0.88, support = 0.887, residual support = 1.84: HG12 ILE 101 - HA PRO 59 15.03 +/- 6.75 16.862% * 64.6412% (0.89 1.04 2.42) = 75.561% kept HB ILE 100 - HA PRO 59 16.08 +/- 4.80 9.675% * 30.2892% (0.89 0.49 0.02) = 20.315% kept HB2 LEU 67 - HA PRO 59 12.72 +/- 2.87 19.530% * 1.2418% (0.89 0.02 0.02) = 1.681% kept HG3 LYS+ 78 - HA PRO 59 19.37 +/- 7.15 11.866% * 1.1565% (0.83 0.02 0.02) = 0.951% kept HG LEU 23 - HA PRO 59 16.46 +/- 2.78 7.608% * 1.2091% (0.86 0.02 0.02) = 0.638% kept HB3 LEU 17 - HA PRO 59 19.60 +/- 4.86 8.542% * 0.5151% (0.37 0.02 0.02) = 0.305% kept HB3 ARG+ 22 - HA PRO 59 17.48 +/- 4.76 9.363% * 0.3124% (0.22 0.02 0.02) = 0.203% kept HB3 MET 97 - HA PRO 59 17.62 +/- 4.60 10.116% * 0.2479% (0.18 0.02 0.02) = 0.174% kept HD3 LYS+ 32 - HA PRO 59 20.45 +/- 5.49 6.439% * 0.3867% (0.28 0.02 0.02) = 0.173% kept Distance limit 5.50 A violated in 14 structures by 3.76 A, kept. 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): 4 chemical-shift based assignments, quality = 0.0804, support = 2.22, residual support = 9.95: HB2 LEU 17 - QB ALA 33 7.90 +/- 3.32 42.903% * 82.1370% (0.07 2.49 11.25) = 88.407% kept QG2 THR 46 - QB ALA 33 11.03 +/- 2.54 27.043% * 15.7320% (0.14 0.24 0.02) = 10.673% kept QB ALA 103 - QB ALA 33 13.23 +/- 4.55 22.058% * 1.3942% (0.15 0.02 0.02) = 0.772% kept HB2 LYS+ 55 - QB ALA 33 17.16 +/- 3.75 7.996% * 0.7368% (0.08 0.02 0.02) = 0.148% kept Distance limit 4.89 A violated in 10 structures by 2.03 A, kept. 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): 6 chemical-shift based assignments, quality = 0.399, support = 0.348, residual support = 0.226: QG2 ILE 100 - QB ALA 33 8.97 +/- 3.57 25.890% * 37.6156% (0.50 0.35 0.24) = 47.142% kept QG1 VAL 40 - QB ALA 33 7.48 +/- 2.49 28.386% * 25.8931% (0.29 0.42 0.30) = 35.580% kept HB ILE 101 - QB ALA 33 12.97 +/- 3.87 7.805% * 22.7956% (0.40 0.26 0.02) = 8.612% kept QG2 VAL 47 - QB ALA 33 12.10 +/- 2.75 12.194% * 11.0280% (0.25 0.21 0.02) = 6.509% kept QD1 LEU 90 - QB ALA 33 12.28 +/- 4.70 18.891% * 2.1820% (0.50 0.02 0.02) = 1.995% kept QG1 VAL 80 - QB ALA 33 14.15 +/- 3.26 6.835% * 0.4858% (0.11 0.02 0.02) = 0.161% kept Distance limit 5.39 A violated in 6 structures by 0.90 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 581 (0.75, 3.52, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (0.74, 1.15, 20.06 ppm): 6 chemical-shift based assignments, quality = 0.281, support = 0.381, residual support = 0.227: QG2 VAL 40 - QB ALA 33 8.29 +/- 3.01 26.728% * 49.7232% (0.28 0.46 0.30) = 57.004% kept HG12 ILE 100 - QB ALA 33 9.91 +/- 3.04 17.963% * 26.3854% (0.14 0.48 0.24) = 20.329% kept QD1 ILE 68 - QB ALA 33 7.47 +/- 2.13 29.319% * 15.7396% (0.41 0.10 0.02) = 19.793% kept HG3 LYS+ 66 - QB ALA 33 12.70 +/- 3.12 8.480% * 4.3251% (0.56 0.02 0.02) = 1.573% kept HG LEU 74 - QB ALA 33 12.28 +/- 3.56 12.644% * 1.5051% (0.19 0.02 0.02) = 0.816% kept HG3 LYS+ 44 - QB ALA 33 13.20 +/- 2.32 4.865% * 2.3215% (0.30 0.02 0.02) = 0.484% kept Distance limit 5.50 A violated in 6 structures by 0.78 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 584 (0.70, 0.70, 19.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 585 (8.34, 4.13, 61.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 586 (8.24, 1.35, 19.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 587 (4.26, 1.35, 19.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 588 (4.13, 4.13, 60.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 608 (1.38, 4.28, 61.15 ppm): 10 chemical-shift based assignments, quality = 0.0669, support = 0.02, residual support = 0.02: QG2 THR 39 - HA PRO 59 15.44 +/- 4.18 16.564% * 15.5659% (0.08 0.02 0.02) = 24.030% kept HG2 LYS+ 78 - HA PRO 59 19.69 +/- 7.44 13.228% * 15.3939% (0.08 0.02 0.02) = 18.979% kept HB2 LYS+ 20 - HA PRO 59 16.62 +/- 4.01 8.687% * 15.1563% (0.08 0.02 0.02) = 12.270% kept HB3 LYS+ 20 - HA PRO 59 16.93 +/- 4.26 8.301% * 15.1563% (0.08 0.02 0.02) = 11.726% kept QB ALA 91 - HA PRO 59 16.88 +/- 4.78 13.173% * 9.5255% (0.05 0.02 0.02) = 11.695% kept HD3 LYS+ 20 - HA PRO 59 16.75 +/- 4.63 8.871% * 7.6444% (0.04 0.02 0.02) = 6.320% kept HG3 ARG+ 22 - HA PRO 59 17.80 +/- 4.97 8.931% * 6.4565% (0.03 0.02 0.02) = 5.374% kept HG13 ILE 19 - HA PRO 59 16.65 +/- 3.77 7.608% * 5.8942% (0.03 0.02 0.02) = 4.180% kept HG3 LYS+ 81 - HA PRO 59 21.93 +/- 5.44 4.850% * 6.4565% (0.03 0.02 0.02) = 2.918% kept HG3 LYS+ 20 - HA PRO 59 16.66 +/- 4.67 9.788% * 2.7504% (0.01 0.02 0.02) = 2.509% kept Distance limit 5.08 A violated in 19 structures by 4.29 A, eliminated. Peak unassigned. Peak 610 (1.40, 4.20, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 614 (1.36, 1.36, 19.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 637 (0.96, 0.96, 19.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (0.83, 4.13, 61.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 652 (0.55, 0.94, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 660 (9.67, 4.27, 60.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (8.47, 1.37, 18.81 ppm): 12 chemical-shift based assignments, quality = 0.863, support = 3.09, residual support = 9.65: HN GLY 92 - QB ALA 91 2.70 +/- 0.85 54.786% * 82.0521% (0.87 3.17 9.99) = 96.574% kept HN GLU- 18 - QB ALA 91 8.64 +/- 4.48 9.132% * 17.1412% (0.74 0.78 0.02) = 3.363% kept HN GLU- 107 - QB ALA 91 20.27 +/- 5.55 2.717% * 0.4413% (0.74 0.02 0.02) = 0.026% HN LEU 74 - QB ALA 91 8.47 +/- 1.98 6.565% * 0.1631% (0.27 0.02 0.02) = 0.023% HN GLU- 18 - QB ALA 37 11.71 +/- 3.55 12.858% * 0.0289% (0.05 0.02 0.02) = 0.008% HN GLU- 18 - QB ALA 42 9.24 +/- 2.83 7.249% * 0.0282% (0.05 0.02 0.02) = 0.004% HN LEU 74 - QB ALA 42 9.85 +/- 3.27 3.877% * 0.0104% (0.02 0.02 0.02) = 0.001% HN GLY 92 - QB ALA 42 13.37 +/- 3.42 0.961% * 0.0330% (0.06 0.02 0.02) = 0.001% HN GLY 92 - QB ALA 37 16.81 +/- 3.75 0.500% * 0.0340% (0.06 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 42 18.26 +/- 2.74 0.348% * 0.0282% (0.05 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 37 20.99 +/- 5.35 0.298% * 0.0289% (0.05 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 37 14.27 +/- 3.41 0.708% * 0.0107% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (8.29, 1.37, 18.89 ppm): 5 chemical-shift based assignments, quality = 0.886, support = 3.08, residual support = 7.48: O HN ALA 91 - QB ALA 91 2.65 +/- 0.40 80.997% * 96.6348% (0.89 10.0 3.09 7.51) = 99.513% kept HN ASN 89 - QB ALA 91 6.01 +/- 0.88 11.913% * 3.1724% (0.54 1.0 1.07 0.90) = 0.480% kept HN ASP- 28 - QB ALA 91 14.68 +/- 3.89 3.180% * 0.0966% (0.89 1.0 0.02 0.02) = 0.004% HN VAL 99 - QB ALA 91 12.22 +/- 3.06 2.660% * 0.0800% (0.73 1.0 0.02 0.02) = 0.003% HN ASN 76 - QB ALA 91 12.02 +/- 2.25 1.251% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 675 (7.77, 1.43, 18.94 ppm): 3 chemical-shift based assignments, quality = 0.429, support = 3.57, residual support = 13.8: O HN ALA 37 - QB ALA 37 2.70 +/- 0.35 95.197% * 99.9106% (0.43 10.0 3.57 13.78) = 99.998% kept HN VAL 87 - QB ALA 37 17.70 +/- 4.54 3.565% * 0.0426% (0.18 1.0 0.02 0.02) = 0.002% HN THR 46 - QB ALA 37 13.22 +/- 2.01 1.238% * 0.0468% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 4.57 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): 8 chemical-shift based assignments, quality = 0.393, support = 1.95, residual support = 13.7: O T HA ALA 37 - QB ALA 37 2.13 +/- 0.01 85.565% * 91.8713% (0.39 10.0 10.00 1.94 13.78) = 98.883% kept HA THR 38 - QB ALA 37 4.18 +/- 0.12 11.540% * 7.6769% (0.29 1.0 1.00 2.31 7.67) = 1.114% kept HA SER 88 - QB ALA 37 17.52 +/- 4.60 1.259% * 0.0869% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 60 - QB ALA 37 18.03 +/- 3.96 0.457% * 0.0818% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QB ALA 37 18.51 +/- 2.61 0.165% * 0.1197% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 37 19.84 +/- 3.96 0.179% * 0.0967% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - QB ALA 37 17.54 +/- 4.37 0.436% * 0.0352% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QB ALA 37 16.48 +/- 3.76 0.398% * 0.0315% (0.14 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 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): 9 chemical-shift based assignments, quality = 0.825, support = 0.0537, residual support = 0.02: HA GLU- 18 - QB ALA 91 9.43 +/- 4.41 28.029% * 22.4052% (0.85 1.00 0.09 0.02) = 48.540% kept T HA PRO 59 - QB ALA 91 16.88 +/- 4.78 8.933% * 51.8636% (0.88 10.00 0.02 0.02) = 35.808% kept HA SER 49 - QB ALA 91 14.33 +/- 4.03 7.877% * 5.1864% (0.88 1.00 0.02 0.02) = 3.158% kept HA ALA 42 - QB ALA 91 13.17 +/- 3.54 13.164% * 3.0426% (0.51 1.00 0.02 0.02) = 3.096% kept HA LYS+ 108 - QB ALA 91 21.62 +/- 6.29 6.619% * 5.0163% (0.85 1.00 0.02 0.02) = 2.566% kept HB3 SER 49 - QB ALA 91 13.94 +/- 4.32 10.110% * 2.5927% (0.44 1.00 0.02 0.02) = 2.026% kept HA GLU- 56 - QB ALA 91 17.63 +/- 4.64 8.485% * 2.8149% (0.48 1.00 0.02 0.02) = 1.846% kept HA GLU- 75 - QB ALA 91 11.54 +/- 2.29 13.857% * 1.6079% (0.27 1.00 0.02 0.02) = 1.722% kept HA GLU- 54 - QB ALA 91 19.31 +/- 4.34 2.927% * 5.4705% (0.93 1.00 0.02 0.02) = 1.238% kept Distance limit 4.63 A violated in 14 structures by 2.10 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 680 (4.08, 4.26, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 689 (1.46, 4.38, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 690 (1.37, 4.34, 60.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 691 (1.42, 1.42, 19.01 ppm): 1 diagonal assignment: QB ALA 37 - QB ALA 37 (0.47) kept Peak 698 (8.60, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 699 (8.00, 1.56, 18.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 700 (7.74, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 701 (4.23, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 702 (4.03, 1.56, 18.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 705 (1.56, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 707 (1.37, 4.22, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 708 (1.16, 1.56, 18.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 710 (1.07, 1.56, 18.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 712 (0.93, 1.56, 18.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (0.39, 3.87, 59.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 716 (8.37, 1.31, 18.21 ppm): 3 chemical-shift based assignments, quality = 0.696, support = 2.9, residual support = 8.26: O HN ALA 103 - QB ALA 103 2.72 +/- 0.42 92.184% * 99.7435% (0.70 10.0 2.90 8.26) = 99.990% kept HN LYS+ 108 - QB ALA 103 9.74 +/- 2.58 6.870% * 0.1191% (0.83 1.0 0.02 0.02) = 0.009% HN GLY 71 - QB ALA 103 15.02 +/- 2.82 0.946% * 0.1374% (0.96 1.0 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 717 (8.23, 3.87, 59.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 718 (8.26, 3.69, 59.69 ppm): 7 chemical-shift based assignments, quality = 0.243, support = 5.63, residual support = 68.3: O HN LYS+ 81 - HA LYS+ 81 2.73 +/- 0.07 96.010% * 99.4221% (0.24 10.0 5.63 68.27) = 99.996% kept HN THR 106 - HA LYS+ 81 23.81 +/- 8.37 0.515% * 0.2198% (0.54 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA LYS+ 81 14.70 +/- 2.36 0.874% * 0.0994% (0.24 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA LYS+ 81 16.11 +/- 4.05 0.786% * 0.0994% (0.24 1.0 0.02 0.02) = 0.001% HN SER 49 - HA LYS+ 81 17.54 +/- 3.22 0.773% * 0.0494% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 28 - HA LYS+ 81 20.28 +/- 5.20 0.799% * 0.0342% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA LYS+ 81 23.15 +/- 4.75 0.242% * 0.0756% (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 719 (4.53, 1.30, 18.21 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 0.02, residual support = 0.02: HA LYS+ 78 - QB ALA 103 14.90 +/- 6.43 21.021% * 36.6048% (0.94 0.02 0.02) = 38.433% kept HA LEU 17 - QB ALA 103 13.85 +/- 4.41 24.493% * 23.0055% (0.59 0.02 0.02) = 28.145% kept HA THR 79 - QB ALA 103 15.76 +/- 5.98 12.802% * 21.4740% (0.55 0.02 0.02) = 13.731% kept HA LYS+ 55 - QB ALA 103 13.69 +/- 6.07 24.453% * 9.4578% (0.24 0.02 0.02) = 11.551% kept HB THR 46 - QB ALA 103 14.23 +/- 3.72 17.231% * 9.4578% (0.24 0.02 0.02) = 8.140% kept Distance limit 4.35 A violated in 18 structures by 3.51 A, eliminated. Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 723 (3.76, 1.30, 18.20 ppm): 3 chemical-shift based assignments, quality = 0.754, support = 2.38, residual support = 9.12: T HD3 PRO 104 - QB ALA 103 2.81 +/- 0.93 87.336% * 99.8134% (0.75 10.00 2.38 9.12) = 99.983% kept HB3 SER 27 - QB ALA 103 14.89 +/- 4.90 10.964% * 0.1280% (0.97 1.00 0.02 0.02) = 0.016% HA LEU 43 - QB ALA 103 13.64 +/- 2.30 1.700% * 0.0586% (0.44 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): 1 chemical-shift based assignment, quality = 0.24, support = 2.18, residual support = 9.12: T HD2 PRO 104 - QB ALA 103 2.84 +/- 0.73 100.000% *100.0000% (0.24 10.00 2.18 9.12) = 100.000% kept Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.05, 3.87, 59.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 5 chemical-shift based assignments, quality = 0.377, support = 3.93, residual support = 67.0: O T HB3 LYS+ 81 - HA LYS+ 81 2.95 +/- 0.18 72.788% * 94.2530% (0.38 10.0 10.00 3.97 68.27) = 98.074% kept HG3 ARG+ 84 - HA LYS+ 81 6.84 +/- 2.22 23.994% * 5.6109% (0.21 1.0 1.00 2.18 0.02) = 1.925% kept HB3 ARG+ 22 - HA LYS+ 81 20.93 +/- 5.79 2.449% * 0.0244% (0.10 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 55 - HA LYS+ 81 22.16 +/- 5.29 0.377% * 0.0816% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HA LYS+ 81 19.06 +/- 2.60 0.392% * 0.0301% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 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): 4 chemical-shift based assignments, quality = 0.159, support = 0.02, residual support = 0.02: QG2 THR 46 - HA LYS+ 81 15.49 +/- 4.08 31.645% * 32.4055% (0.17 0.02 0.02) = 38.942% kept QB ALA 103 - HA LYS+ 81 17.45 +/- 5.60 28.551% * 34.8712% (0.19 0.02 0.02) = 37.807% kept HB2 LEU 17 - HA LYS+ 81 17.41 +/- 4.24 27.255% * 13.7128% (0.07 0.02 0.02) = 14.192% kept HB2 LYS+ 55 - HA LYS+ 81 21.96 +/- 4.51 12.549% * 19.0106% (0.10 0.02 0.02) = 9.060% kept Distance limit 5.50 A violated in 19 structures by 6.22 A, eliminated. Peak unassigned. Peak 734 (1.31, 1.31, 18.21 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.72) kept Peak 746 (8.91, 0.71, 17.81 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 5.63, residual support = 29.3: HN GLN 102 - QG2 ILE 101 3.15 +/- 0.64 86.699% * 99.8835% (0.41 5.63 29.26) = 99.990% kept HN PHE 21 - QG2 ILE 101 9.23 +/- 1.94 11.231% * 0.0657% (0.08 0.02 0.02) = 0.009% HN ASP- 36 - QG2 ILE 101 15.43 +/- 3.54 2.070% * 0.0508% (0.06 0.02 0.02) = 0.001% Distance limit 5.39 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 = 0.217, support = 0.519, residual support = 0.534: HN LYS+ 60 - QG2 ILE 101 11.83 +/- 5.38 34.690% * 94.1524% (0.22 0.55 0.55) = 94.441% kept HN LYS+ 32 - QG2 ILE 101 11.45 +/- 2.09 36.613% * 3.0893% (0.20 0.02 0.53) = 3.270% kept HN ASN 57 - QG2 ILE 101 12.76 +/- 5.38 28.697% * 2.7583% (0.18 0.02 0.02) = 2.289% kept Distance limit 5.12 A violated in 14 structures by 3.66 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.67, support = 3.75, residual support = 11.8: HN ILE 101 - QG2 ILE 100 3.29 +/- 0.57 82.655% * 86.7299% (0.67 3.81 12.06) = 98.180% kept HN PHE 34 - QG2 ILE 100 10.48 +/- 3.09 10.554% * 12.2728% (0.57 0.64 0.02) = 1.774% kept HN VAL 62 - QG2 ILE 100 13.79 +/- 3.31 2.967% * 0.5642% (0.83 0.02 0.02) = 0.023% HN GLU- 56 - QG2 ILE 100 12.80 +/- 3.84 3.824% * 0.4331% (0.64 0.02 0.02) = 0.023% Distance limit 5.46 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 = 0.0526, support = 2.42, residual support = 2.51: HN ALA 103 - QG2 ILE 101 5.71 +/- 0.85 69.105% * 30.1988% (0.03 2.84 2.48) = 63.686% kept HN GLY 71 - QG2 ILE 101 11.59 +/- 2.35 17.190% * 66.9452% (0.10 1.75 2.65) = 35.120% kept HN LYS+ 108 - QG2 ILE 101 13.05 +/- 3.51 13.705% * 2.8560% (0.05 0.16 0.02) = 1.194% kept Distance limit 5.33 A violated in 2 structures by 0.48 A, kept. Not enough quality. Peak unassigned. Peak 750 (8.09, 4.37, 59.12 ppm): 2 chemical-shift based assignments, quality = 0.239, support = 2.89, residual support = 14.8: O HN SER 88 - HA SER 88 2.67 +/- 0.25 99.430% * 99.9667% (0.24 10.0 2.89 14.75) = 100.000% kept HN GLY 26 - HA SER 88 20.20 +/- 5.93 0.570% * 0.0333% (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 751 (7.97, 0.67, 17.97 ppm): 2 chemical-shift based assignments, quality = 0.121, support = 0.02, residual support = 0.02: HN LYS+ 72 - QG2 ILE 101 11.07 +/- 2.46 51.873% * 48.3894% (0.12 0.02 0.02) = 50.263% kept HN LEU 43 - QG2 ILE 101 11.43 +/- 2.67 48.127% * 51.6106% (0.12 0.02 0.02) = 49.737% kept Distance limit 5.50 A violated in 17 structures by 3.93 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 = 0.121, support = 0.02, residual support = 0.02: HA ILE 68 - QG2 ILE 101 9.10 +/- 2.42 67.466% * 73.1495% (0.13 0.02 0.02) = 84.961% kept HA PHE 34 - QG2 ILE 101 13.01 +/- 3.15 32.534% * 26.8505% (0.05 0.02 0.02) = 15.039% kept Distance limit 4.99 A violated in 16 structures by 3.67 A, eliminated. Peak unassigned. Peak 754 (4.95, 0.71, 17.82 ppm): 1 chemical-shift based assignment, quality = 0.0827, support = 0.02, residual support = 0.28: HA HIS+ 98 - QG2 ILE 101 8.93 +/- 1.22 100.000% *100.0000% (0.08 0.02 0.28) = 100.000% kept Distance limit 5.33 A violated in 19 structures by 3.60 A, eliminated. Peak unassigned. Peak 756 (4.54, 4.39, 59.28 ppm): 4 chemical-shift based assignments, quality = 0.55, support = 0.02, residual support = 0.118: HA LEU 17 - HA SER 88 12.67 +/- 4.93 39.439% * 36.0835% (0.64 0.02 0.19) = 58.649% kept HA THR 79 - HA SER 88 18.91 +/- 2.25 13.106% * 35.6848% (0.64 0.02 0.02) = 19.275% kept HA LYS+ 72 - HA SER 88 12.44 +/- 2.62 37.046% * 9.0778% (0.16 0.02 0.02) = 13.860% kept HA LYS+ 78 - HA SER 88 20.16 +/- 2.55 10.409% * 19.1538% (0.34 0.02 0.02) = 8.216% kept Distance limit 5.50 A violated in 19 structures by 4.50 A, eliminated. Peak unassigned. Peak 757 (4.47, 0.86, 17.88 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 2.25, residual support = 20.4: O HA ILE 100 - QG2 ILE 100 2.33 +/- 0.32 57.159% * 86.4976% (0.64 10.0 2.26 20.65) = 97.206% kept HA ILE 101 - QG2 ILE 100 4.33 +/- 0.71 15.427% * 7.0894% (0.61 1.0 1.73 12.06) = 2.150% kept HA VAL 99 - QG2 ILE 100 5.19 +/- 0.35 5.726% * 3.7219% (0.31 1.0 1.75 11.39) = 0.419% kept HA LYS+ 32 - QG2 ILE 100 9.28 +/- 3.19 4.517% * 2.3289% (0.75 1.0 0.46 0.02) = 0.207% kept HA SER 77 - QG2 ILE 100 12.77 +/- 4.80 10.449% * 0.0349% (0.26 1.0 0.02 0.02) = 0.007% HA ALA 103 - QG2 ILE 100 8.43 +/- 1.25 1.764% * 0.1045% (0.77 1.0 0.02 0.02) = 0.004% HA ASN 76 - QG2 ILE 100 12.97 +/- 4.20 2.028% * 0.0686% (0.51 1.0 0.02 0.02) = 0.003% HA GLU- 50 - QG2 ILE 100 10.85 +/- 3.65 2.216% * 0.0595% (0.44 1.0 0.02 0.02) = 0.003% HA PRO 86 - QG2 ILE 100 15.73 +/- 4.54 0.714% * 0.0945% (0.70 1.0 0.02 0.02) = 0.001% Distance limit 4.97 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 (0.83) kept Peak 759 (4.24, 0.71, 17.84 ppm): 10 chemical-shift based assignments, quality = 0.438, support = 2.28, residual support = 2.03: T HA PRO 59 - QG2 ILE 101 12.39 +/- 5.78 9.297% * 55.8624% (0.50 10.00 3.59 2.42) = 49.442% kept T HA GLU- 18 - QG2 ILE 101 9.93 +/- 3.91 14.443% * 23.7332% (0.39 10.00 1.07 1.49) = 32.630% kept T HA SER 49 - QG2 ILE 101 11.62 +/- 4.77 7.626% * 16.4563% (0.41 10.00 0.71 0.36) = 11.947% kept HA GLU- 75 - QG2 ILE 101 8.99 +/- 5.58 25.004% * 1.6068% (0.19 1.00 1.48 7.87) = 3.825% kept HB3 SER 49 - QG2 ILE 101 10.91 +/- 5.27 14.471% * 0.8424% (0.18 1.00 0.85 0.36) = 1.161% kept HA GLU- 54 - QG2 ILE 101 14.26 +/- 4.34 6.815% * 1.2441% (0.45 1.00 0.50 0.02) = 0.807% kept HA GLU- 56 - QG2 ILE 101 12.83 +/- 5.29 8.642% * 0.1673% (0.31 1.00 0.10 0.02) = 0.138% kept HA LYS+ 108 - QG2 ILE 101 13.68 +/- 3.85 8.316% * 0.0548% (0.49 1.00 0.02 0.02) = 0.043% HA ALA 42 - QG2 ILE 101 13.02 +/- 3.23 2.957% * 0.0238% (0.21 1.00 0.02 0.02) = 0.007% HA ARG+ 84 - QG2 ILE 101 12.95 +/- 3.07 2.428% * 0.0089% (0.08 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 760 (4.15, 0.67, 17.97 ppm): 3 chemical-shift based assignments, quality = 0.164, support = 0.712, residual support = 0.98: T HA VAL 87 - QG2 ILE 101 15.83 +/- 5.45 27.048% * 71.4198% (0.19 10.00 0.33 0.12) = 65.188% kept HA2 GLY 71 - QG2 ILE 101 12.62 +/- 2.38 35.703% * 21.3431% (0.12 1.00 1.64 2.65) = 25.715% kept HD2 PRO 59 - QG2 ILE 101 13.25 +/- 5.65 37.249% * 7.2371% (0.08 1.00 0.82 2.42) = 9.097% kept Distance limit 5.50 A violated in 14 structures by 3.38 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 = 0.185, support = 1.24, residual support = 2.5: T HA1 GLY 71 - QG2 ILE 101 12.24 +/- 2.32 10.109% * 95.5899% (0.19 10.00 1.31 2.65) = 94.304% kept HD3 PRO 31 - QG2 ILE 101 10.69 +/- 2.47 13.557% * 1.6101% (0.18 1.00 0.23 0.02) = 2.130% kept T HA VAL 40 - QG2 ILE 101 12.41 +/- 3.15 11.350% * 1.5091% (0.19 10.00 0.02 0.02) = 1.672% kept T HA VAL 62 - QG2 ILE 101 12.22 +/- 4.81 15.780% * 0.6330% (0.08 10.00 0.02 0.02) = 0.975% kept T HA ILE 48 - QG2 ILE 101 12.30 +/- 4.28 14.928% * 0.4752% (0.06 10.00 0.02 0.02) = 0.692% kept HA VAL 80 - QG2 ILE 101 12.59 +/- 4.61 13.571% * 0.1381% (0.18 1.00 0.02 0.02) = 0.183% kept HB2 SER 69 - QG2 ILE 101 11.28 +/- 2.76 13.509% * 0.0208% (0.03 1.00 0.02 0.02) = 0.027% HB THR 79 - QG2 ILE 101 15.13 +/- 4.99 7.197% * 0.0238% (0.03 1.00 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 8 structures by 1.53 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): 5 chemical-shift based assignments, quality = 0.739, support = 0.481, residual support = 0.784: HB3 MET 97 - QG2 ILE 100 7.48 +/- 1.45 33.538% * 79.4135% (0.75 0.55 0.92) = 84.829% kept HB3 ARG+ 22 - QG2 ILE 100 8.56 +/- 2.59 26.677% * 14.8706% (0.69 0.11 0.02) = 12.635% kept HG3 ARG+ 84 - QG2 ILE 100 13.63 +/- 4.70 16.594% * 3.2985% (0.86 0.02 0.02) = 1.743% kept HD3 LYS+ 55 - QG2 ILE 100 12.19 +/- 4.40 17.144% * 0.9253% (0.24 0.02 0.02) = 0.505% kept HB3 LYS+ 81 - QG2 ILE 100 16.21 +/- 4.53 6.046% * 1.4920% (0.39 0.02 0.02) = 0.287% kept Distance limit 4.55 A violated in 12 structures by 1.66 A, kept. Peak 782 (1.63, 0.71, 17.86 ppm): 10 chemical-shift based assignments, quality = 0.553, support = 3.18, residual support = 38.3: O HG12 ILE 101 - QG2 ILE 101 2.47 +/- 0.30 62.844% * 91.0925% (0.55 10.0 3.20 38.65) = 98.712% kept HB ILE 100 - QG2 ILE 101 5.77 +/- 0.82 8.406% * 7.2636% (0.55 1.0 1.59 12.06) = 1.053% kept HB2 LEU 67 - QG2 ILE 101 8.76 +/- 3.11 9.900% * 1.1743% (0.55 1.0 0.26 0.02) = 0.200% kept HB3 ARG+ 22 - QG2 ILE 101 11.17 +/- 3.55 6.063% * 0.2159% (0.28 1.0 0.09 0.02) = 0.023% HG LEU 23 - QG2 ILE 101 11.80 +/- 3.81 4.478% * 0.0944% (0.57 1.0 0.02 0.02) = 0.007% HG3 LYS+ 78 - QG2 ILE 101 13.51 +/- 5.13 1.929% * 0.0661% (0.40 1.0 0.02 0.02) = 0.002% HB3 MET 97 - QG2 ILE 101 9.33 +/- 1.53 1.723% * 0.0396% (0.24 1.0 0.02 0.02) = 0.001% HB3 LEU 17 - QG2 ILE 101 11.86 +/- 3.51 1.627% * 0.0191% (0.12 1.0 0.02 0.02) = 0.001% HG3 ARG+ 84 - QG2 ILE 101 13.10 +/- 3.81 1.228% * 0.0214% (0.13 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG2 ILE 101 13.17 +/- 3.46 1.801% * 0.0130% (0.08 1.0 0.02 0.53) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 786 (1.40, 0.86, 17.83 ppm): 10 chemical-shift based assignments, quality = 0.675, support = 1.47, residual support = 23.7: HD3 LYS+ 20 - QG2 ILE 100 4.16 +/- 1.74 36.072% * 58.4428% (0.80 1.26 23.99) = 74.091% kept HB2 LYS+ 20 - QG2 ILE 100 5.49 +/- 1.95 19.267% * 36.6093% (0.30 2.14 23.99) = 24.790% kept QB ALA 42 - QG2 ILE 100 9.65 +/- 3.03 11.993% * 1.0680% (0.93 0.02 0.02) = 0.450% kept QG2 THR 38 - QG2 ILE 100 10.18 +/- 2.48 5.580% * 1.0216% (0.89 0.02 0.02) = 0.200% kept QB ALA 37 - QG2 ILE 100 12.45 +/- 3.04 4.981% * 1.0216% (0.89 0.02 0.02) = 0.179% kept HG3 LYS+ 108 - QG2 ILE 100 13.98 +/- 5.00 6.586% * 0.5822% (0.50 0.02 0.23) = 0.135% kept QG2 THR 39 - QG2 ILE 100 10.48 +/- 3.22 9.401% * 0.2760% (0.24 0.02 0.02) = 0.091% HG3 LYS+ 55 - QG2 ILE 100 12.43 +/- 4.40 3.449% * 0.2464% (0.21 0.02 0.02) = 0.030% HD3 LYS+ 44 - QG2 ILE 100 13.76 +/- 3.34 1.289% * 0.5822% (0.50 0.02 0.02) = 0.026% HG2 LYS+ 78 - QG2 ILE 100 14.82 +/- 4.58 1.382% * 0.1498% (0.13 0.02 0.02) = 0.007% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 789 (1.29, 0.72, 17.82 ppm): 6 chemical-shift based assignments, quality = 0.364, support = 1.56, residual support = 3.03: HB3 LEU 74 - QG2 ILE 101 8.34 +/- 4.94 31.698% * 52.8603% (0.35 1.98 3.68) = 54.237% kept QB ALA 103 - QG2 ILE 101 4.80 +/- 1.41 38.025% * 33.2580% (0.40 1.08 2.48) = 40.934% kept HG2 LYS+ 32 - QG2 ILE 101 12.19 +/- 3.09 11.065% * 9.6861% (0.11 1.17 0.53) = 3.469% kept HB2 LYS+ 55 - QG2 ILE 101 12.26 +/- 4.84 11.943% * 3.1627% (0.43 0.10 0.02) = 1.223% kept QG2 THR 46 - QG2 ILE 101 10.32 +/- 3.04 5.769% * 0.6294% (0.41 0.02 0.02) = 0.118% kept HG2 LYS+ 81 - QG2 ILE 101 15.85 +/- 4.33 1.499% * 0.4036% (0.26 0.02 0.02) = 0.020% Distance limit 5.03 A violated in 0 structures by 0.03 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): 5 chemical-shift based assignments, quality = 0.213, support = 2.18, residual support = 14.3: O T HB3 SER 88 - HA SER 88 2.74 +/- 0.25 77.758% * 80.4058% (0.21 10.0 10.00 2.23 14.75) = 97.078% kept T HB2 SER 85 - HA SER 88 6.51 +/- 1.48 11.670% * 13.7121% (0.17 1.0 10.00 0.43 0.02) = 2.485% kept HD2 PRO 86 - HA SER 88 7.47 +/- 1.28 5.564% * 4.9926% (0.35 1.0 1.00 0.76 0.02) = 0.431% kept T HB3 SER 77 - HA SER 88 19.86 +/- 3.42 0.326% * 0.8614% (0.23 1.0 10.00 0.02 0.02) = 0.004% HD3 PRO 86 - HA SER 88 7.73 +/- 1.20 4.681% * 0.0281% (0.07 1.0 1.00 0.02 0.02) = 0.002% Distance limit 4.55 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 = 0.477, support = 0.69, residual support = 0.455: QB ALA 91 - HA SER 88 8.01 +/- 1.00 32.597% * 68.2459% (0.54 0.69 0.51) = 83.407% kept HB2 LEU 17 - HA SER 88 12.33 +/- 5.88 20.703% * 18.0267% (0.12 0.82 0.19) = 13.993% kept QG2 THR 39 - HA SER 88 15.07 +/- 3.12 8.174% * 1.7698% (0.48 0.02 0.02) = 0.542% kept HB3 LYS+ 20 - HA SER 88 16.40 +/- 3.27 5.500% * 2.1330% (0.58 0.02 0.02) = 0.440% kept HG13 ILE 19 - HA SER 88 15.38 +/- 2.55 5.593% * 1.5182% (0.41 0.02 0.02) = 0.318% kept HB2 LYS+ 20 - HA SER 88 16.43 +/- 3.09 5.169% * 1.6049% (0.44 0.02 0.02) = 0.311% kept HG2 LYS+ 78 - HA SER 88 19.15 +/- 2.43 2.973% * 2.0908% (0.57 0.02 0.02) = 0.233% kept HG3 ARG+ 22 - HA SER 88 19.12 +/- 4.31 3.808% * 1.6049% (0.44 0.02 0.02) = 0.229% kept HG3 LYS+ 81 - HA SER 88 17.68 +/- 2.34 3.769% * 1.6049% (0.44 0.02 0.02) = 0.227% kept HG3 LYS+ 20 - HA SER 88 16.94 +/- 3.30 5.348% * 0.9086% (0.25 0.02 0.02) = 0.182% kept HD3 LYS+ 20 - HA SER 88 17.10 +/- 3.66 6.366% * 0.4921% (0.13 0.02 0.02) = 0.117% kept Distance limit 5.50 A violated in 12 structures by 1.70 A, kept. Peak 824 (0.89, 4.38, 59.13 ppm): 10 chemical-shift based assignments, quality = 0.265, support = 2.28, residual support = 12.7: QG2 VAL 87 - HA SER 88 4.70 +/- 0.81 34.722% * 60.8545% (0.27 2.70 16.19) = 78.567% kept QD1 LEU 90 - HA SER 88 6.10 +/- 2.05 27.936% * 10.1235% (0.11 1.09 0.02) = 10.516% kept QG2 VAL 47 - HA SER 88 12.02 +/- 5.80 9.199% * 16.3551% (0.40 0.49 0.02) = 5.594% kept QG1 VAL 47 - HA SER 88 11.36 +/- 5.71 14.154% * 9.6241% (0.33 0.36 0.02) = 5.065% kept QD1 LEU 67 - HA SER 88 13.50 +/- 3.66 6.758% * 0.4815% (0.29 0.02 0.02) = 0.121% kept QG2 VAL 105 - HA SER 88 19.53 +/- 6.25 2.033% * 0.5688% (0.34 0.02 0.02) = 0.043% QG1 VAL 80 - HA SER 88 14.40 +/- 2.28 1.334% * 0.7426% (0.45 0.02 0.02) = 0.037% QG1 VAL 40 - HA SER 88 16.47 +/- 2.71 1.059% * 0.6217% (0.38 0.02 0.02) = 0.024% HG13 ILE 68 - HA SER 88 14.60 +/- 2.42 1.449% * 0.4214% (0.25 0.02 0.02) = 0.023% QG2 ILE 100 - HA SER 88 15.68 +/- 3.29 1.354% * 0.2069% (0.13 0.02 0.02) = 0.010% 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 = 0.784, support = 3.79, residual support = 12.4: HN GLY 30 - QG2 ILE 29 3.08 +/- 0.94 69.682% * 57.3189% (0.83 3.78 12.43) = 78.358% kept HN GLY 30 - HG12 ILE 29 4.85 +/- 0.46 26.164% * 42.1200% (0.60 3.84 12.43) = 21.620% kept HN THR 79 - HG12 ILE 29 17.06 +/- 4.11 2.471% * 0.2352% (0.65 0.02 0.02) = 0.011% HN THR 79 - QG2 ILE 29 13.61 +/- 3.53 1.684% * 0.3258% (0.90 0.02 0.02) = 0.011% Distance limit 5.33 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 = 3.9, residual support = 20.1: O HN LYS+ 63 - HA LYS+ 63 2.79 +/- 0.14 94.222% * 99.5316% (0.12 10.0 3.90 20.09) = 99.994% kept HN THR 38 - HA LYS+ 63 20.25 +/- 5.93 1.946% * 0.0917% (0.11 1.0 0.02 0.02) = 0.002% HN LYS+ 63 - HA ARG+ 53 13.60 +/- 4.03 2.324% * 0.0752% (0.09 1.0 0.02 0.02) = 0.002% HD22 ASN 89 - HA LYS+ 63 21.61 +/- 6.91 0.849% * 0.1323% (0.16 1.0 0.02 0.02) = 0.001% HD22 ASN 89 - HA ARG+ 53 23.77 +/- 6.55 0.377% * 0.1000% (0.12 1.0 0.02 0.02) = 0.000% HN THR 38 - HA ARG+ 53 21.79 +/- 3.83 0.282% * 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): 2 chemical-shift based assignments, quality = 0.754, support = 3.58, residual support = 43.5: T QD PHE 21 - QG2 ILE 29 3.23 +/- 1.15 55.039% * 56.6418% (0.83 10.00 3.25 43.46) = 61.527% kept T QD PHE 21 - HG12 ILE 29 4.03 +/- 1.25 44.961% * 43.3582% (0.63 10.00 4.11 43.46) = 38.473% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 849 (4.31, 0.94, 17.30 ppm): 12 chemical-shift based assignments, quality = 0.911, support = 5.2, residual support = 74.4: O T HA ILE 29 - QG2 ILE 29 2.34 +/- 0.29 60.111% * 56.8699% (0.98 10.0 10.00 5.27 74.43) = 70.914% kept O T HA ILE 29 - HG12 ILE 29 3.17 +/- 0.56 33.062% * 42.3944% (0.73 10.0 10.00 5.04 74.43) = 29.076% kept T HB THR 61 - QG2 ILE 29 11.81 +/- 3.44 1.534% * 0.1005% (0.17 1.0 10.00 0.02 0.02) = 0.003% T HA VAL 94 - QG2 ILE 29 12.98 +/- 2.52 0.512% * 0.1277% (0.22 1.0 10.00 0.02 0.02) = 0.001% T HA THR 106 - QG2 ILE 29 15.15 +/- 3.20 0.478% * 0.1277% (0.22 1.0 10.00 0.02 0.02) = 0.001% T HB THR 61 - HG12 ILE 29 14.83 +/- 3.86 0.792% * 0.0749% (0.13 1.0 10.00 0.02 0.02) = 0.001% T HA VAL 94 - HG12 ILE 29 15.82 +/- 2.96 0.319% * 0.0952% (0.16 1.0 10.00 0.02 0.02) = 0.001% T HA THR 106 - HG12 ILE 29 18.75 +/- 3.93 0.299% * 0.0952% (0.16 1.0 10.00 0.02 0.02) = 0.001% HA PRO 104 - QG2 ILE 29 13.10 +/- 2.92 0.590% * 0.0459% (0.79 1.0 1.00 0.02 0.02) = 0.001% HA LEU 90 - QG2 ILE 29 12.61 +/- 4.25 0.989% * 0.0196% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LEU 90 - HG12 ILE 29 15.92 +/- 4.49 1.051% * 0.0146% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HG12 ILE 29 16.32 +/- 3.26 0.265% * 0.0342% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.10, 1.48, 17.39 ppm): 7 chemical-shift based assignments, quality = 0.754, support = 2.11, residual support = 12.4: O T HA ALA 70 - QB ALA 70 2.14 +/- 0.01 92.754% * 99.4418% (0.75 10.0 10.00 2.11 12.43) = 99.992% kept T HA LYS+ 63 - QB ALA 70 15.69 +/- 3.65 1.420% * 0.2194% (0.17 1.0 10.00 0.02 0.02) = 0.003% HA THR 46 - QB ALA 70 10.61 +/- 3.84 2.797% * 0.0926% (0.70 1.0 1.00 0.02 0.02) = 0.003% HA VAL 105 - QB ALA 70 17.76 +/- 4.50 1.043% * 0.1099% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB THR 106 - QB ALA 70 19.48 +/- 4.53 0.420% * 0.0673% (0.51 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QB ALA 70 16.89 +/- 4.71 1.234% * 0.0150% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QB ALA 70 16.78 +/- 3.57 0.332% * 0.0540% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 865 (2.39, 0.94, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 4.23, residual support = 31.8: HB3 ASP- 28 - QG2 ILE 29 5.47 +/- 0.65 39.115% * 57.6554% (0.98 4.23 31.81) = 53.918% kept HB3 ASP- 28 - HG12 ILE 29 5.33 +/- 0.86 45.935% * 41.8863% (0.71 4.23 31.81) = 46.002% kept HB2 LYS+ 78 - QG2 ILE 29 12.85 +/- 3.78 6.557% * 0.2655% (0.95 0.02 0.02) = 0.042% HB2 LYS+ 78 - HG12 ILE 29 16.20 +/- 4.37 8.393% * 0.1928% (0.69 0.02 0.02) = 0.039% 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): 20 chemical-shift based assignments, quality = 0.837, support = 5.18, residual support = 73.5: O T HB ILE 29 - QG2 ILE 29 2.11 +/- 0.02 35.346% * 55.8200% (0.92 10.0 10.00 5.10 74.43) = 69.956% kept O T HB ILE 29 - HG12 ILE 29 2.57 +/- 0.23 21.041% * 38.4605% (0.64 10.0 10.00 5.59 74.43) = 28.694% kept HB2 LEU 23 - HG12 ILE 29 5.30 +/- 1.38 7.705% * 1.9179% (0.69 1.0 1.00 0.92 10.96) = 0.524% kept HB2 LEU 23 - QG2 ILE 29 5.23 +/- 1.46 5.372% * 2.2755% (1.00 1.0 1.00 0.75 10.96) = 0.433% kept HG3 PRO 31 - QG2 ILE 29 5.44 +/- 1.71 11.113% * 0.7266% (0.20 1.0 1.00 1.21 0.20) = 0.286% kept HB3 LYS+ 55 - QG2 ILE 29 9.09 +/- 2.77 8.368% * 0.3163% (0.22 1.0 1.00 0.47 0.20) = 0.094% HB3 GLN 102 - QG2 ILE 29 10.32 +/- 4.04 4.098% * 0.0415% (0.69 1.0 1.00 0.02 0.02) = 0.006% HB3 GLU- 56 - QG2 ILE 29 10.30 +/- 2.98 0.922% * 0.0599% (0.99 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 54 - QG2 ILE 29 10.32 +/- 2.48 0.697% * 0.0391% (0.65 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - HG12 ILE 29 12.65 +/- 4.59 0.798% * 0.0286% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - HG12 ILE 29 14.18 +/- 4.40 0.996% * 0.0156% (0.26 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QG2 ILE 29 13.99 +/- 3.45 0.274% * 0.0525% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - QG2 ILE 29 11.37 +/- 3.44 0.570% * 0.0227% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HG12 ILE 29 12.78 +/- 3.03 0.273% * 0.0413% (0.68 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HG12 ILE 29 7.48 +/- 1.73 1.247% * 0.0082% (0.14 1.0 1.00 0.02 0.20) = 0.000% HB3 GLU- 54 - HG12 ILE 29 12.60 +/- 3.17 0.347% * 0.0270% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 ILE 29 14.66 +/- 1.51 0.118% * 0.0599% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HG12 ILE 29 11.33 +/- 2.78 0.525% * 0.0093% (0.15 1.0 1.00 0.02 0.20) = 0.000% HD3 LYS+ 63 - HG12 ILE 29 17.30 +/- 3.77 0.113% * 0.0361% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HG12 ILE 29 17.92 +/- 2.85 0.077% * 0.0413% (0.68 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 901 (1.79, 4.09, 58.63 ppm): 12 chemical-shift based assignments, quality = 0.265, support = 2.26, residual support = 18.9: O T HB3 LYS+ 63 - HA LYS+ 63 2.91 +/- 0.20 42.681% * 68.5104% (0.32 10.0 10.00 2.00 20.09) = 77.504% kept O HB3 ARG+ 53 - HA ARG+ 53 2.90 +/- 0.22 43.005% * 19.0221% (0.09 10.0 1.00 3.24 15.49) = 21.683% kept T HB3 LYS+ 63 - HA ARG+ 53 13.87 +/- 5.04 2.501% * 12.0864% (0.19 1.0 10.00 0.58 0.02) = 0.801% kept HD3 LYS+ 72 - HA LYS+ 63 18.74 +/- 5.56 3.989% * 0.0238% (0.11 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 31 - HA ARG+ 53 15.95 +/- 3.24 1.923% * 0.0381% (0.18 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 44 - HA LYS+ 63 15.73 +/- 4.66 1.075% * 0.0627% (0.29 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 108 - HA LYS+ 63 22.43 +/- 8.23 0.928% * 0.0685% (0.32 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 44 - HA ARG+ 53 12.91 +/- 3.91 1.576% * 0.0381% (0.18 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 108 - HA ARG+ 53 20.15 +/- 8.19 0.923% * 0.0416% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 53 - HA LYS+ 63 13.56 +/- 3.89 0.982% * 0.0313% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 31 - HA LYS+ 63 16.35 +/- 2.70 0.309% * 0.0627% (0.29 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 72 - HA ARG+ 53 22.87 +/- 3.15 0.109% * 0.0145% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.74, 0.95, 17.40 ppm): 10 chemical-shift based assignments, quality = 0.655, support = 1.32, residual support = 3.62: HB3 GLU- 50 - QG2 ILE 29 5.47 +/- 3.05 26.618% * 25.5950% (0.92 0.95 4.46) = 36.499% kept HB ILE 48 - QG2 ILE 29 6.72 +/- 2.70 19.597% * 30.4009% (0.60 1.73 2.84) = 31.918% kept HB3 GLU- 50 - HG12 ILE 29 6.60 +/- 3.72 21.722% * 17.8472% (0.45 1.35 4.46) = 20.769% kept HB ILE 48 - HG12 ILE 29 9.40 +/- 2.39 7.096% * 15.1649% (0.29 1.76 2.84) = 5.765% kept HB3 GLU- 18 - QG2 ILE 29 9.58 +/- 2.30 10.380% * 8.1713% (0.38 0.73 0.02) = 4.544% kept HB3 GLU- 18 - HG12 ILE 29 12.48 +/- 2.19 3.418% * 2.2913% (0.19 0.42 0.02) = 0.420% kept HB2 ARG+ 84 - QG2 ILE 29 13.10 +/- 3.57 4.814% * 0.1511% (0.26 0.02 0.02) = 0.039% HB VAL 94 - QG2 ILE 29 12.06 +/- 2.75 2.736% * 0.2039% (0.35 0.02 0.02) = 0.030% HB2 ARG+ 84 - HG12 ILE 29 16.33 +/- 4.52 2.543% * 0.0742% (0.13 0.02 0.02) = 0.010% HB VAL 94 - HG12 ILE 29 14.82 +/- 3.08 1.077% * 0.1002% (0.17 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 910 (1.58, 0.95, 17.36 ppm): 20 chemical-shift based assignments, quality = 0.366, support = 3.59, residual support = 48.7: T HG LEU 17 - QG2 ILE 29 8.47 +/- 4.60 9.095% * 47.0917% (0.74 1.0 10.00 1.79 7.22) = 36.081% kept O HG13 ILE 29 - HG12 ILE 29 1.75 +/- 0.00 52.030% * 7.6872% (0.11 10.0 1.00 4.53 74.43) = 33.696% kept O HG13 ILE 29 - QG2 ILE 29 2.34 +/- 0.29 24.409% * 13.6543% (0.19 10.0 1.00 4.91 74.43) = 28.079% kept T HG LEU 17 - HG12 ILE 29 11.74 +/- 4.55 0.690% * 29.6857% (0.42 1.0 10.00 2.13 7.22) = 1.727% kept HB3 LEU 17 - QG2 ILE 29 8.39 +/- 3.69 6.191% * 0.7194% (0.27 1.0 1.00 0.75 7.22) = 0.375% kept T HD3 LYS+ 60 - QG2 ILE 29 10.26 +/- 2.28 0.480% * 0.4739% (0.67 1.0 10.00 0.02 0.02) = 0.019% T HD3 LYS+ 60 - HG12 ILE 29 12.85 +/- 2.56 0.202% * 0.2668% (0.38 1.0 10.00 0.02 0.02) = 0.005% HB3 LYS+ 32 - QG2 ILE 29 8.21 +/- 1.64 0.782% * 0.0598% (0.84 1.0 1.00 0.02 0.02) = 0.004% HB ILE 19 - QG2 ILE 29 8.24 +/- 1.31 0.694% * 0.0552% (0.78 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 32 - QG2 ILE 29 8.32 +/- 2.25 1.133% * 0.0259% (0.36 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 60 - QG2 ILE 29 9.93 +/- 1.92 0.450% * 0.0576% (0.81 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 32 - HG12 ILE 29 11.23 +/- 2.57 1.300% * 0.0146% (0.21 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 32 - HG12 ILE 29 10.98 +/- 1.94 0.416% * 0.0337% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB ILE 19 - HG12 ILE 29 10.09 +/- 1.74 0.369% * 0.0311% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - QG2 ILE 29 12.97 +/- 4.61 0.412% * 0.0192% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - HG12 ILE 29 16.36 +/- 4.91 0.546% * 0.0108% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG12 ILE 29 12.44 +/- 1.86 0.176% * 0.0324% (0.46 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - QG2 ILE 29 16.79 +/- 3.65 0.116% * 0.0446% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HG12 ILE 29 11.64 +/- 3.43 0.444% * 0.0108% (0.15 1.0 1.00 0.02 7.22) = 0.000% HD3 LYS+ 81 - HG12 ILE 29 20.70 +/- 4.42 0.065% * 0.0251% (0.35 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): 5 chemical-shift based assignments, quality = 0.245, support = 0.02, residual support = 0.02: T QB ALA 70 - HA LYS+ 63 15.69 +/- 3.65 21.852% * 56.3973% (0.18 10.00 0.02 0.02) = 59.950% kept HD3 LYS+ 108 - HA LYS+ 63 22.65 +/- 8.82 19.967% * 12.5514% (0.39 1.00 0.02 0.02) = 12.191% kept HG LEU 43 - HA LYS+ 63 15.73 +/- 4.07 26.510% * 7.6298% (0.24 1.00 0.02 0.02) = 9.839% kept HB2 LYS+ 72 - HA LYS+ 63 17.44 +/- 4.77 15.323% * 12.1400% (0.38 1.00 0.02 0.02) = 9.049% kept HG3 LYS+ 72 - HA LYS+ 63 18.14 +/- 5.34 16.348% * 11.2816% (0.35 1.00 0.02 0.02) = 8.972% kept Distance limit 5.50 A violated in 17 structures by 5.23 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 = 4.81, residual support = 32.2: O HN GLU- 54 - HA ARG+ 53 3.51 +/- 0.17 95.657% * 99.8851% (0.19 10.0 4.81 32.15) = 99.995% kept HN LYS+ 66 - HA ARG+ 53 14.44 +/- 2.97 4.343% * 0.1149% (0.22 1.0 0.02 0.02) = 0.005% 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): 5 chemical-shift based assignments, quality = 0.297, support = 4.11, residual support = 15.5: O HN ARG+ 53 - HA ARG+ 53 2.87 +/- 0.02 97.157% * 99.7135% (0.30 10.0 4.11 15.49) = 99.998% kept HN GLU- 107 - HA ARG+ 53 19.55 +/- 7.37 1.546% * 0.0490% (0.15 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA ARG+ 53 19.25 +/- 3.76 0.610% * 0.0947% (0.28 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA ARG+ 53 19.20 +/- 2.64 0.418% * 0.1170% (0.35 1.0 0.02 0.02) = 0.001% HN GLY 92 - HA ARG+ 53 23.84 +/- 4.46 0.270% * 0.0258% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.43 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): 12 chemical-shift based assignments, quality = 0.183, support = 1.28, residual support = 6.35: HA PRO 52 - HA ARG+ 53 4.36 +/- 0.08 54.608% * 72.1452% (0.19 1.31 6.54) = 97.043% kept HA PRO 104 - HA ARG+ 53 16.74 +/- 7.26 5.050% * 18.5384% (0.13 0.46 0.02) = 2.306% kept HD3 PRO 59 - HA ARG+ 53 10.68 +/- 2.37 6.534% * 1.1043% (0.19 0.02 0.02) = 0.178% kept HA ILE 29 - HA ARG+ 53 12.76 +/- 2.85 12.578% * 0.3792% (0.06 0.02 0.02) = 0.117% kept HA VAL 65 - HA ARG+ 53 14.19 +/- 3.16 4.054% * 0.9838% (0.17 0.02 0.02) = 0.098% HA THR 106 - HA ARG+ 53 19.44 +/- 7.30 2.405% * 1.5174% (0.25 0.02 0.02) = 0.090% HA GLU- 56 - HA ARG+ 53 8.54 +/- 1.17 9.732% * 0.2347% (0.04 0.02 0.16) = 0.056% HA SER 85 - HA ARG+ 53 19.99 +/- 5.90 1.193% * 1.1043% (0.19 0.02 0.02) = 0.032% HA LEU 90 - HA ARG+ 53 22.70 +/- 4.47 0.645% * 1.4386% (0.24 0.02 0.02) = 0.023% HA ARG+ 84 - HA ARG+ 53 20.61 +/- 5.02 0.986% * 0.9224% (0.15 0.02 0.02) = 0.022% HA GLU- 75 - HA ARG+ 53 19.48 +/- 4.70 1.742% * 0.4694% (0.08 0.02 0.02) = 0.020% HA ALA 91 - HA ARG+ 53 23.71 +/- 4.56 0.472% * 1.1622% (0.20 0.02 0.02) = 0.014% Distance limit 5.46 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): 8 chemical-shift based assignments, quality = 0.166, support = 2.27, residual support = 29.2: HB3 GLU- 54 - HA ARG+ 53 5.13 +/- 0.52 41.052% * 80.1695% (0.17 2.45 32.15) = 90.720% kept HD3 LYS+ 63 - HA ARG+ 53 14.21 +/- 6.51 20.752% * 13.5342% (0.12 0.60 0.02) = 7.742% kept HB3 GLU- 56 - HA ARG+ 53 8.08 +/- 1.83 15.828% * 1.4044% (0.07 0.11 0.16) = 0.613% kept HB3 GLN 102 - HA ARG+ 53 15.58 +/- 6.50 8.621% * 2.5344% (0.16 0.08 0.02) = 0.602% kept HB2 LEU 23 - HA ARG+ 53 9.75 +/- 1.96 8.929% * 0.9594% (0.06 0.08 0.02) = 0.236% kept HG2 GLU- 18 - HA ARG+ 53 20.79 +/- 4.21 3.245% * 0.8111% (0.21 0.02 0.02) = 0.073% HB3 ARG+ 84 - HA ARG+ 53 21.10 +/- 5.39 1.087% * 0.4173% (0.11 0.02 0.02) = 0.013% HB3 PRO 35 - HA ARG+ 53 25.32 +/- 3.94 0.485% * 0.1697% (0.04 0.02 0.02) = 0.002% Distance limit 4.77 A violated in 0 structures by 0.08 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): 5 chemical-shift based assignments, quality = 0.268, support = 2.88, residual support = 28.4: T HB ILE 68 - HA LEU 43 3.86 +/- 0.75 66.182% * 80.6916% (0.24 10.00 2.96 29.70) = 95.090% kept HB2 LEU 74 - HA LEU 43 10.43 +/- 3.07 14.674% * 18.4501% (0.78 1.00 1.42 4.17) = 4.821% kept HB3 LYS+ 66 - HA LEU 43 8.54 +/- 1.92 14.979% * 0.2473% (0.74 1.00 0.02 0.02) = 0.066% HG3 PRO 59 - HA LEU 43 14.79 +/- 3.46 3.228% * 0.3207% (0.96 1.00 0.02 0.02) = 0.018% QG2 THR 106 - HA LEU 43 17.82 +/- 2.79 0.937% * 0.2902% (0.87 1.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 3.37, residual support = 50.5: T QD1 LEU 43 - HA LEU 43 3.24 +/- 0.55 100.000% *100.0000% (0.94 10.00 3.37 50.54) = 100.000% kept Distance limit 5.34 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): 7 chemical-shift based assignments, quality = 0.377, support = 6.34, residual support = 46.7: HN SER 49 - QG2 ILE 48 3.31 +/- 0.86 50.818% * 73.0497% (0.36 7.00 51.50) = 88.091% kept HN LEU 67 - QG2 ILE 48 7.93 +/- 3.60 19.646% * 23.1049% (0.53 1.50 12.60) = 10.771% kept HN ASN 89 - QG2 ILE 48 9.40 +/- 6.06 15.488% * 2.8997% (0.10 1.02 0.02) = 1.066% kept HN GLY 58 - QG2 ILE 48 10.69 +/- 4.06 7.656% * 0.2678% (0.46 0.02 0.02) = 0.049% HN LYS+ 81 - QG2 ILE 48 12.88 +/- 2.21 1.540% * 0.3081% (0.53 0.02 0.02) = 0.011% HN THR 106 - QG2 ILE 48 16.76 +/- 4.84 1.029% * 0.3199% (0.55 0.02 0.02) = 0.008% HN VAL 94 - QG2 ILE 48 11.99 +/- 3.24 3.823% * 0.0499% (0.09 0.02 0.02) = 0.005% 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 = 0.503, support = 6.71, residual support = 119.4: HN ILE 48 - QG2 ILE 48 2.77 +/- 0.74 71.740% * 56.3762% (0.49 7.03 133.42) = 87.707% kept HN VAL 47 - QG2 ILE 48 4.94 +/- 0.94 13.307% * 42.2177% (0.57 4.51 19.49) = 12.183% kept HN ARG+ 84 - QG2 ILE 48 9.81 +/- 2.91 3.998% * 1.0417% (0.60 0.11 0.02) = 0.090% QD PHE 34 - QG2 ILE 48 11.48 +/- 1.93 1.810% * 0.1696% (0.52 0.02 0.02) = 0.007% HZ2 TRP 51 - QG2 ILE 48 10.41 +/- 2.10 3.402% * 0.0649% (0.20 0.02 0.02) = 0.005% QE PHE 34 - QG2 ILE 48 10.51 +/- 2.32 2.968% * 0.0649% (0.20 0.02 0.02) = 0.004% HZ PHE 34 - QG2 ILE 48 11.54 +/- 3.03 2.775% * 0.0649% (0.20 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): 10 chemical-shift based assignments, quality = 0.478, support = 0.897, residual support = 3.54: HA SER 88 - QG2 ILE 48 9.62 +/- 7.22 28.533% * 74.9989% (0.50 1.02 3.90) = 85.251% kept HA LYS+ 60 - QG2 ILE 48 8.47 +/- 4.61 18.538% * 10.7923% (0.52 0.14 0.02) = 7.970% kept HB THR 61 - QG2 ILE 48 8.81 +/- 5.38 23.886% * 5.7516% (0.11 0.34 4.00) = 5.473% kept HA2 GLY 26 - QG2 ILE 48 10.57 +/- 2.28 5.623% * 1.6411% (0.56 0.02 0.02) = 0.368% kept HA ASN 57 - QG2 ILE 48 11.07 +/- 4.16 4.661% * 1.3616% (0.46 0.02 0.02) = 0.253% kept HA1 GLY 26 - QG2 ILE 48 11.17 +/- 2.15 5.419% * 1.1681% (0.40 0.02 0.02) = 0.252% kept HA TRP 51 - QG2 ILE 48 8.46 +/- 1.91 6.364% * 0.9627% (0.33 0.02 0.02) = 0.244% kept HA THR 38 - QG2 ILE 48 14.66 +/- 1.77 1.347% * 1.6411% (0.56 0.02 0.02) = 0.088% HA ALA 37 - QG2 ILE 48 16.40 +/- 1.87 0.917% * 1.4203% (0.48 0.02 0.02) = 0.052% HA VAL 94 - QG2 ILE 48 12.21 +/- 3.44 4.711% * 0.2624% (0.09 0.02 0.02) = 0.049% Distance limit 5.39 A violated in 0 structures by 0.03 A, kept. Peak 953 (3.44, 0.72, 16.73 ppm): 6 chemical-shift based assignments, quality = 0.618, support = 6.84, residual support = 125.4: O T HA ILE 48 - QG2 ILE 48 2.52 +/- 0.42 74.300% * 66.3978% (0.62 10.0 10.00 7.23 133.42) = 93.658% kept T HA VAL 62 - QG2 ILE 48 10.00 +/- 4.80 9.996% * 32.9037% (0.58 1.0 10.00 1.05 6.26) = 6.244% kept HB2 SER 69 - QG2 ILE 48 9.22 +/- 2.57 12.081% * 0.3927% (0.61 1.0 1.00 0.12 0.02) = 0.090% T HA VAL 40 - QG2 ILE 48 11.46 +/- 1.87 1.589% * 0.2091% (0.20 1.0 10.00 0.02 0.02) = 0.006% HB THR 79 - QG2 ILE 48 13.46 +/- 2.72 0.761% * 0.0664% (0.62 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - QG2 ILE 48 11.42 +/- 2.16 1.272% * 0.0304% (0.28 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 954 (1.74, 0.72, 16.71 ppm): 5 chemical-shift based assignments, quality = 0.358, support = 6.81, residual support = 133.0: O T HB ILE 48 - QG2 ILE 48 2.11 +/- 0.02 89.920% * 94.3628% (0.36 10.0 10.00 6.83 133.42) = 99.673% kept HB3 GLU- 50 - QG2 ILE 48 7.13 +/- 1.30 5.098% * 5.3883% (0.64 1.0 1.00 0.64 0.02) = 0.323% kept HB VAL 94 - QG2 ILE 48 11.27 +/- 3.52 2.406% * 0.0873% (0.33 1.0 1.00 0.02 0.02) = 0.002% HB2 ARG+ 84 - QG2 ILE 48 10.23 +/- 3.63 1.758% * 0.0673% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 18 - QG2 ILE 48 12.35 +/- 2.98 0.819% * 0.0944% (0.36 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.47, 0.72, 16.70 ppm): 2 chemical-shift based assignments, quality = 0.635, support = 3.86, residual support = 10.5: HB3 LEU 67 - QG2 ILE 48 7.33 +/- 3.66 53.336% * 78.6732% (0.65 4.44 12.60) = 80.830% kept QB ALA 70 - QG2 ILE 48 7.80 +/- 3.97 46.664% * 21.3268% (0.55 1.42 1.50) = 19.170% kept Distance limit 5.39 A violated in 2 structures by 0.61 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 = 6.36, residual support = 133.4: T QD1 ILE 48 - QG2 ILE 48 2.33 +/- 0.59 58.963% * 50.0000% (0.55 1.0 10.00 6.71 133.42) = 58.963% kept O T HG12 ILE 48 - QG2 ILE 48 2.82 +/- 0.42 41.037% * 50.0000% (0.55 10.0 10.00 5.85 133.42) = 41.037% kept Distance limit 4.31 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 = 3.95, residual support = 15.3: O HN GLU- 54 - HA GLU- 54 2.84 +/- 0.09 83.838% * 97.9043% (0.18 10.0 3.96 15.31) = 99.784% kept HN GLU- 54 - HA GLU- 56 6.89 +/- 1.16 9.587% * 1.8147% (0.06 1.0 1.08 0.97) = 0.211% kept HN LYS+ 66 - HA GLU- 56 11.67 +/- 3.67 4.307% * 0.0401% (0.07 1.0 0.02 0.02) = 0.002% HN LYS+ 66 - HA GLU- 54 14.06 +/- 2.50 0.931% * 0.1172% (0.22 1.0 0.02 0.02) = 0.001% HN LYS+ 66 - HA ASP- 82 16.90 +/- 4.49 0.962% * 0.0674% (0.12 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HA ASP- 82 21.44 +/- 4.06 0.375% * 0.0563% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.32 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 = 3.13, residual support = 18.3: O HN LYS+ 55 - HA GLU- 54 3.27 +/- 0.25 82.058% * 99.0477% (0.29 10.0 3.13 18.31) = 99.894% kept HN LYS+ 63 - HA GLU- 54 12.48 +/- 4.27 10.177% * 0.8337% (0.37 1.0 0.13 0.02) = 0.104% kept HN ALA 93 - HA ASP- 82 11.90 +/- 4.30 5.758% * 0.0125% (0.04 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HA ASP- 82 19.12 +/- 5.54 1.064% * 0.0307% (0.09 1.0 0.02 0.02) = 0.000% HN ALA 93 - HA GLU- 54 24.86 +/- 4.48 0.365% * 0.0512% (0.15 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA ASP- 82 20.85 +/- 3.95 0.577% * 0.0242% (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): 8 chemical-shift based assignments, quality = 0.143, support = 0.02, residual support = 0.02: HB2 ASP- 36 - HA SER 85 21.04 +/- 5.27 12.428% * 29.0944% (0.24 0.02 0.02) = 28.902% kept HB2 ASP- 36 - HA GLU- 56 23.76 +/- 5.31 12.873% * 17.4361% (0.14 0.02 0.02) = 17.941% kept HB2 ASP- 36 - HA GLU- 75 20.13 +/- 5.11 14.745% * 13.1779% (0.11 0.02 0.02) = 15.532% kept HB2 ASP- 36 - HA ARG+ 84 21.41 +/- 4.87 11.097% * 16.5458% (0.14 0.02 0.02) = 14.676% kept HG3 PRO 35 - HA SER 85 20.75 +/- 3.86 12.328% * 9.0601% (0.07 0.02 0.02) = 8.928% kept HG3 PRO 35 - HA GLU- 75 19.71 +/- 4.36 15.118% * 4.1037% (0.03 0.02 0.02) = 4.959% kept HG3 PRO 35 - HA GLU- 56 23.44 +/- 4.90 10.968% * 5.4297% (0.04 0.02 0.02) = 4.760% kept HG3 PRO 35 - HA ARG+ 84 21.11 +/- 3.64 10.444% * 5.1524% (0.04 0.02 0.02) = 4.301% kept Distance limit 5.50 A violated in 19 structures by 7.66 A, eliminated. Peak unassigned. Peak 975 (8.82, 4.27, 57.06 ppm): 15 chemical-shift based assignments, quality = 0.744, support = 2.69, residual support = 8.68: O HN ASN 57 - HA GLU- 56 3.23 +/- 0.37 68.844% * 97.5409% (0.75 10.0 2.69 8.69) = 99.876% kept HN LYS+ 60 - HA GLU- 75 14.92 +/- 6.23 4.647% * 1.2029% (0.85 1.0 0.22 0.02) = 0.083% HN LYS+ 60 - HA GLU- 56 8.04 +/- 2.30 9.657% * 0.1078% (0.82 1.0 0.02 0.02) = 0.015% HN LYS+ 60 - HA SER 85 17.72 +/- 5.77 5.288% * 0.1149% (0.88 1.0 0.02 0.02) = 0.009% HN LYS+ 60 - HA ARG+ 84 17.73 +/- 4.61 1.341% * 0.1014% (0.78 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA GLU- 75 14.66 +/- 2.94 1.117% * 0.1080% (0.83 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA ARG+ 84 15.54 +/- 3.71 1.212% * 0.0988% (0.75 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA SER 85 15.27 +/- 3.35 1.008% * 0.1119% (0.86 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA GLU- 56 17.67 +/- 4.27 1.040% * 0.1050% (0.80 1.0 0.02 0.02) = 0.002% HN LYS+ 60 - HA LYS+ 108 21.76 +/- 8.17 1.465% * 0.0737% (0.56 1.0 0.02 0.02) = 0.002% HN ASN 57 - HA SER 85 19.85 +/- 6.41 0.971% * 0.1040% (0.79 1.0 0.02 0.02) = 0.002% HN ASN 57 - HA GLU- 75 17.70 +/- 4.55 0.965% * 0.1004% (0.77 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA ARG+ 84 20.29 +/- 5.45 0.796% * 0.0918% (0.70 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA LYS+ 108 20.85 +/- 8.63 1.040% * 0.0667% (0.51 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA LYS+ 108 21.22 +/- 6.41 0.607% * 0.0718% (0.55 1.0 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 977 (7.51, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.597, support = 2.2, residual support = 5.4: HE3 TRP 51 - QD1 ILE 29 5.26 +/- 1.85 79.237% * 86.8452% (0.60 2.27 5.62) = 96.182% kept HN ASP- 82 - QD1 ILE 29 14.78 +/- 4.04 20.763% * 13.1548% (0.45 0.46 0.02) = 3.818% kept Distance limit 5.50 A violated in 2 structures by 0.43 A, kept. Peak 980 (4.35, 0.83, 15.60 ppm): 9 chemical-shift based assignments, quality = 0.788, support = 1.04, residual support = 0.729: HA1 GLY 26 - QD1 ILE 29 4.96 +/- 1.44 30.035% * 75.8657% (0.87 1.23 0.73) = 74.184% kept HA2 GLY 26 - QD1 ILE 29 4.53 +/- 1.40 37.900% * 20.4795% (0.57 0.50 0.73) = 25.269% kept HB THR 61 - QD1 ILE 29 12.16 +/- 3.24 4.648% * 1.1626% (0.81 0.02 0.02) = 0.176% kept HA VAL 94 - QD1 ILE 29 14.04 +/- 2.51 4.990% * 1.0732% (0.75 0.02 0.02) = 0.174% kept HA SER 88 - QD1 ILE 29 13.76 +/- 5.47 11.383% * 0.2652% (0.19 0.02 0.02) = 0.098% HA ASN 57 - QD1 ILE 29 12.27 +/- 2.70 4.382% * 0.2068% (0.14 0.02 0.02) = 0.030% HA LYS+ 60 - QD1 ILE 29 11.36 +/- 2.08 2.976% * 0.2984% (0.21 0.02 0.02) = 0.029% HA THR 38 - QD1 ILE 29 12.95 +/- 2.27 1.970% * 0.4137% (0.29 0.02 0.02) = 0.027% HA ALA 37 - QD1 ILE 29 14.29 +/- 2.83 1.715% * 0.2347% (0.16 0.02 0.02) = 0.013% Distance limit 5.33 A violated in 0 structures by 0.06 A, kept. Peak 984 (3.84, 3.84, 56.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (3.28, 0.83, 15.62 ppm): 3 chemical-shift based assignments, quality = 0.907, support = 1.11, residual support = 10.9: HA LEU 23 - QD1 ILE 29 3.98 +/- 1.11 75.751% * 96.4362% (0.91 1.12 10.96) = 99.410% kept HD3 ARG+ 53 - QD1 ILE 29 8.92 +/- 2.27 21.361% * 1.7878% (0.94 0.02 0.02) = 0.520% kept HE3 LYS+ 63 - QD1 ILE 29 15.17 +/- 3.14 2.888% * 1.7759% (0.93 0.02 0.02) = 0.070% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 989 (3.08, 0.83, 15.62 ppm): 2 chemical-shift based assignments, quality = 0.611, support = 0.295, residual support = 0.217: HB3 ASP- 25 - QD1 ILE 29 6.02 +/- 1.96 58.758% * 79.2818% (0.63 0.33 0.25) = 84.501% kept HA VAL 47 - QD1 ILE 29 7.61 +/- 2.55 41.242% * 20.7182% (0.49 0.11 0.02) = 15.499% kept Distance limit 5.50 A violated in 1 structures by 0.33 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 990 (2.64, 4.21, 57.06 ppm): 6 chemical-shift based assignments, quality = 0.294, support = 3.31, residual support = 37.3: O T HB3 ASP- 82 - HA ASP- 82 2.90 +/- 0.20 94.948% * 99.6435% (0.29 10.0 10.00 3.31 37.26) = 99.997% kept HB3 ASP- 82 - HA GLU- 64 19.38 +/- 4.53 0.540% * 0.2339% (0.69 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 20 - HA GLU- 64 15.71 +/- 3.60 1.082% * 0.0457% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 25 - HA ASP- 82 21.35 +/- 6.55 1.763% * 0.0171% (0.05 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA ASP- 82 16.50 +/- 4.54 1.173% * 0.0195% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 64 18.53 +/- 3.38 0.495% * 0.0402% (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 991 (2.29, 4.27, 56.99 ppm): 15 chemical-shift based assignments, quality = 0.539, support = 3.32, residual support = 3.66: T HG3 GLU- 64 - HA GLU- 56 8.84 +/- 5.33 22.051% * 54.8609% (0.43 10.00 2.90 4.31) = 63.567% kept HB2 PRO 86 - HA SER 85 5.60 +/- 0.08 16.670% * 25.8665% (0.93 1.00 4.43 2.79) = 22.658% kept HB3 PRO 86 - HA SER 85 5.03 +/- 0.05 22.912% * 8.5791% (0.30 1.00 4.50 2.79) = 10.329% kept T HG3 GLU- 64 - HA GLU- 75 14.69 +/- 5.54 8.270% * 5.0702% (0.60 10.00 0.13 0.02) = 2.203% kept HB2 PRO 86 - HA ARG+ 84 9.01 +/- 0.39 4.107% * 2.7984% (0.89 1.00 0.50 0.02) = 0.604% kept T HG3 GLU- 64 - HA SER 85 18.19 +/- 6.34 8.579% * 0.7994% (0.63 10.00 0.02 0.02) = 0.360% kept HB3 PRO 86 - HA ARG+ 84 8.14 +/- 0.55 5.800% * 0.5065% (0.29 1.00 0.28 0.02) = 0.154% kept T HG3 GLU- 64 - HA ARG+ 84 18.30 +/- 5.19 1.484% * 0.7707% (0.61 10.00 0.02 0.02) = 0.060% T HG3 GLU- 64 - HA LYS+ 108 21.86 +/- 7.72 1.952% * 0.4142% (0.33 10.00 0.02 0.02) = 0.042% HB2 PRO 86 - HA LYS+ 108 26.50 +/- 9.37 1.918% * 0.0606% (0.48 1.00 0.02 0.02) = 0.006% HB2 PRO 86 - HA GLU- 75 17.84 +/- 3.61 0.987% * 0.1110% (0.88 1.00 0.02 0.02) = 0.006% HB2 PRO 86 - HA GLU- 56 21.29 +/- 7.46 0.886% * 0.0802% (0.64 1.00 0.02 0.02) = 0.004% HB3 PRO 86 - HA GLU- 75 16.99 +/- 3.55 1.329% * 0.0362% (0.29 1.00 0.02 0.02) = 0.003% HB3 PRO 86 - HA LYS+ 108 26.15 +/- 9.34 2.272% * 0.0198% (0.16 1.00 0.02 0.02) = 0.002% HB3 PRO 86 - HA GLU- 56 21.18 +/- 7.11 0.783% * 0.0262% (0.21 1.00 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.21, 4.22, 56.98 ppm): 27 chemical-shift based assignments, quality = 0.241, support = 3.72, residual support = 15.6: HG3 GLU- 107 - HA LYS+ 108 3.75 +/- 0.42 44.944% * 87.8831% (0.24 3.75 15.75) = 99.213% kept HG3 GLU- 54 - HA GLU- 64 13.50 +/- 4.90 10.570% * 1.0216% (0.53 0.02 0.02) = 0.271% kept HG3 GLU- 18 - HA GLU- 64 17.72 +/- 3.96 1.386% * 3.1546% (0.40 0.08 0.02) = 0.110% kept HA1 GLY 58 - HA GLU- 64 10.28 +/- 2.75 3.590% * 1.0585% (0.54 0.02 0.02) = 0.095% HA1 GLY 58 - HA LYS+ 108 21.37 +/- 9.96 5.499% * 0.6134% (0.32 0.02 0.02) = 0.085% HB2 GLU- 50 - HA GLU- 64 13.36 +/- 3.71 1.835% * 0.8476% (0.44 0.02 0.02) = 0.039% HB3 PRO 52 - HA GLU- 64 14.43 +/- 4.96 2.948% * 0.4746% (0.24 0.02 0.02) = 0.035% HG3 GLU- 75 - HA GLU- 64 15.41 +/- 5.28 3.219% * 0.2639% (0.14 0.02 0.02) = 0.021% HB2 GLU- 50 - HA ASP- 82 17.10 +/- 4.09 3.316% * 0.2046% (0.11 0.02 0.02) = 0.017% HB3 PRO 52 - HA LYS+ 108 21.27 +/- 7.92 1.932% * 0.2750% (0.14 0.02 0.02) = 0.013% HG3 GLU- 107 - HA GLU- 64 21.40 +/- 6.91 0.610% * 0.8090% (0.42 0.02 0.02) = 0.012% HB3 GLU- 75 - HA GLU- 64 14.33 +/- 5.08 3.286% * 0.1483% (0.08 0.02 0.02) = 0.012% HG3 GLU- 18 - HA LYS+ 108 22.17 +/- 7.52 1.006% * 0.4454% (0.23 0.02 0.02) = 0.011% HG3 GLU- 54 - HA LYS+ 108 21.73 +/- 8.18 0.736% * 0.5920% (0.30 0.02 0.02) = 0.011% HG3 GLU- 107 - HA ASP- 82 23.89 +/- 8.66 1.874% * 0.1952% (0.10 0.02 0.02) = 0.009% HB2 GLU- 50 - HA LYS+ 108 21.05 +/- 6.86 0.706% * 0.4912% (0.25 0.02 0.02) = 0.009% HB3 PRO 104 - HA LYS+ 108 11.61 +/- 2.51 2.830% * 0.1214% (0.06 0.02 0.02) = 0.009% HB3 PRO 104 - HA GLU- 64 17.12 +/- 6.32 1.284% * 0.2095% (0.11 0.02 0.02) = 0.007% HG3 GLU- 75 - HA ASP- 82 10.75 +/- 2.09 2.469% * 0.0637% (0.03 0.02 0.02) = 0.004% HG3 GLU- 18 - HA ASP- 82 17.21 +/- 4.13 0.736% * 0.1855% (0.10 0.02 0.02) = 0.003% HG3 GLU- 54 - HA ASP- 82 22.54 +/- 4.68 0.418% * 0.2466% (0.13 0.02 0.02) = 0.003% HA1 GLY 58 - HA ASP- 82 21.97 +/- 4.48 0.370% * 0.2555% (0.13 0.02 0.02) = 0.002% HB3 GLU- 75 - HA ASP- 82 11.08 +/- 2.31 2.454% * 0.0358% (0.02 0.02 0.02) = 0.002% HG3 GLU- 75 - HA LYS+ 108 22.07 +/- 7.05 0.491% * 0.1530% (0.08 0.02 0.02) = 0.002% HB3 GLU- 75 - HA LYS+ 108 21.64 +/- 6.64 0.485% * 0.0859% (0.04 0.02 0.02) = 0.001% HB3 PRO 52 - HA ASP- 82 23.30 +/- 4.22 0.330% * 0.1145% (0.06 0.02 0.02) = 0.001% HB3 PRO 104 - HA ASP- 82 20.91 +/- 7.25 0.677% * 0.0506% (0.03 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 994 (1.91, 0.83, 15.60 ppm): 9 chemical-shift based assignments, quality = 0.709, support = 3.52, residual support = 68.9: O HB ILE 29 - QD1 ILE 29 2.67 +/- 0.54 46.927% * 88.3939% (0.69 10.0 1.00 3.68 74.43) = 91.376% kept HB2 LEU 23 - QD1 ILE 29 3.42 +/- 1.39 36.457% * 10.6850% (0.90 1.0 1.00 1.86 10.96) = 8.581% kept HB3 GLN 102 - QD1 ILE 29 10.43 +/- 4.18 9.098% * 0.1092% (0.85 1.0 1.00 0.02 0.02) = 0.022% T HG2 GLU- 18 - QD1 ILE 29 11.51 +/- 1.68 1.122% * 0.3385% (0.26 1.0 10.00 0.02 0.02) = 0.008% HB3 GLU- 56 - QD1 ILE 29 10.15 +/- 2.92 2.192% * 0.1175% (0.92 1.0 1.00 0.02 0.02) = 0.006% HB3 GLU- 54 - QD1 ILE 29 9.80 +/- 2.31 1.394% * 0.1056% (0.83 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 63 - QD1 ILE 29 14.19 +/- 3.13 0.550% * 0.1207% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - QD1 ILE 29 12.03 +/- 3.44 1.908% * 0.0241% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QD1 ILE 29 15.84 +/- 2.07 0.351% * 0.1056% (0.83 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.72, 0.83, 15.58 ppm): 2 chemical-shift based assignments, quality = 0.549, support = 2.73, residual support = 4.23: HB3 GLU- 50 - QD1 ILE 29 4.53 +/- 3.19 65.626% * 76.3977% (0.49 3.09 4.46) = 86.072% kept HB ILE 48 - QD1 ILE 29 7.49 +/- 2.02 34.374% * 23.6023% (0.89 0.53 2.84) = 13.928% kept Distance limit 5.50 A violated in 1 structures by 0.23 A, kept. Peak 996 (1.56, 0.83, 15.61 ppm): 10 chemical-shift based assignments, quality = 0.777, support = 3.51, residual support = 70.3: O HG13 ILE 29 - QD1 ILE 29 2.14 +/- 0.01 56.451% * 51.8216% (0.79 10.0 1.00 3.63 74.43) = 93.742% kept T HG LEU 17 - QD1 ILE 29 10.49 +/- 4.15 2.704% * 43.9312% (0.84 1.0 10.00 1.58 7.22) = 3.806% kept HB3 LEU 23 - QD1 ILE 29 3.58 +/- 1.62 33.026% * 2.1606% (0.35 1.0 1.00 1.86 10.96) = 2.287% kept QG2 THR 24 - QD1 ILE 29 6.32 +/- 0.94 2.746% * 1.7913% (0.68 1.0 1.00 0.80 0.02) = 0.158% kept HB3 LEU 90 - QD1 ILE 29 14.14 +/- 4.19 1.279% * 0.0573% (0.87 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 60 - QD1 ILE 29 10.00 +/- 1.83 0.874% * 0.0518% (0.79 1.0 1.00 0.02 0.02) = 0.001% HB ILE 19 - QD1 ILE 29 9.42 +/- 1.20 0.832% * 0.0538% (0.82 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - QD1 ILE 29 10.41 +/- 1.94 0.691% * 0.0587% (0.89 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 81 - QD1 ILE 29 17.35 +/- 4.16 0.426% * 0.0599% (0.91 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - QD1 ILE 29 9.97 +/- 1.63 0.972% * 0.0138% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.92, 4.29, 57.07 ppm): 56 chemical-shift based assignments, quality = 0.339, support = 1.16, residual support = 0.595: QG2 VAL 87 - HA SER 85 5.29 +/- 0.91 5.961% * 25.5257% (0.29 2.17 0.70) = 33.004% kept QD1 LEU 17 - HA SER 85 9.18 +/- 4.84 6.246% * 18.0837% (0.49 0.90 0.58) = 24.497% kept QG2 VAL 73 - HA ARG+ 84 7.33 +/- 2.47 6.094% * 7.7189% (0.46 0.41 0.02) = 10.202% kept QG2 VAL 73 - HA GLU- 75 5.43 +/- 1.17 6.071% * 7.2766% (0.32 0.55 1.02) = 9.581% kept QD1 LEU 17 - HA ARG+ 84 9.61 +/- 4.89 3.093% * 7.3372% (0.36 0.50 1.34) = 4.922% kept QD1 LEU 67 - HA GLU- 75 7.80 +/- 4.21 5.711% * 3.0849% (0.13 0.56 0.29) = 3.821% kept QG2 VAL 62 - HA ARG+ 84 14.76 +/- 5.70 3.792% * 3.4954% (0.18 0.48 0.51) = 2.875% kept QG2 VAL 62 - HA GLU- 56 9.98 +/- 3.79 2.467% * 4.8875% (0.09 1.38 1.03) = 2.616% kept QG2 VAL 62 - HA SER 85 14.72 +/- 5.73 1.909% * 4.8472% (0.24 0.49 0.02) = 2.007% kept QG1 VAL 47 - HA ARG+ 84 10.66 +/- 3.83 3.319% * 1.7233% (0.16 0.26 0.02) = 1.241% kept QG2 VAL 73 - HA SER 85 8.77 +/- 2.11 2.134% * 2.1321% (0.63 0.08 0.02) = 0.987% kept HG3 LYS+ 63 - HA GLU- 56 11.67 +/- 4.72 2.086% * 2.0934% (0.05 1.00 0.02) = 0.947% kept QG2 VAL 62 - HA GLU- 75 12.96 +/- 6.06 2.599% * 1.6448% (0.12 0.33 0.02) = 0.927% kept HG13 ILE 68 - HA GLU- 75 10.94 +/- 3.01 1.697% * 2.0963% (0.16 0.32 0.02) = 0.771% kept QG1 VAL 105 - HA ARG+ 84 16.55 +/- 6.70 2.351% * 0.2810% (0.34 0.02 0.02) = 0.143% kept HG12 ILE 29 - HA GLU- 56 13.47 +/- 2.81 0.395% * 1.4541% (0.09 0.38 0.02) = 0.125% kept QG1 VAL 47 - HA GLU- 75 11.29 +/- 5.29 5.052% * 0.0916% (0.11 0.02 0.02) = 0.100% kept QG1 VAL 47 - HA SER 85 10.17 +/- 4.11 2.040% * 0.1790% (0.22 0.02 0.02) = 0.079% QG2 VAL 99 - HA GLU- 75 10.97 +/- 2.96 1.327% * 0.2660% (0.32 0.02 0.02) = 0.077% QG2 VAL 99 - HA SER 85 14.24 +/- 4.36 0.650% * 0.5201% (0.63 0.02 0.02) = 0.073% QG2 VAL 105 - HA ARG+ 84 16.77 +/- 6.77 2.574% * 0.1194% (0.15 0.02 0.02) = 0.067% QG2 VAL 87 - HA ARG+ 84 8.04 +/- 1.26 1.717% * 0.1735% (0.21 0.02 0.02) = 0.065% QD1 LEU 67 - HA SER 85 11.33 +/- 3.48 1.379% * 0.2157% (0.26 0.02 0.02) = 0.065% QG1 VAL 105 - HA GLU- 75 13.88 +/- 5.88 1.411% * 0.1949% (0.24 0.02 0.02) = 0.060% QD1 LEU 67 - HA ARG+ 84 11.03 +/- 3.13 1.576% * 0.1591% (0.19 0.02 0.02) = 0.054% QG2 ILE 29 - HA ARG+ 84 12.23 +/- 3.57 2.038% * 0.1194% (0.15 0.02 0.02) = 0.053% QG1 VAL 47 - HA GLU- 56 10.13 +/- 3.38 3.720% * 0.0642% (0.08 0.02 0.02) = 0.052% QG1 VAL 105 - HA SER 85 17.23 +/- 6.72 0.617% * 0.3811% (0.46 0.02 0.02) = 0.051% QG2 ILE 29 - HA SER 85 11.65 +/- 4.08 1.334% * 0.1620% (0.20 0.02 0.02) = 0.047% QG2 VAL 99 - HA ARG+ 84 13.60 +/- 3.19 0.474% * 0.3835% (0.47 0.02 0.02) = 0.039% QD1 LEU 17 - HA GLU- 75 12.07 +/- 3.66 0.870% * 0.2051% (0.25 0.02 0.02) = 0.039% HG12 ILE 68 - HA GLU- 75 11.04 +/- 3.23 1.927% * 0.0828% (0.10 0.02 0.02) = 0.035% HG12 ILE 29 - HA SER 85 14.77 +/- 5.00 0.668% * 0.2157% (0.26 0.02 0.02) = 0.031% HG13 ILE 68 - HA SER 85 12.50 +/- 1.95 0.497% * 0.2554% (0.31 0.02 0.02) = 0.028% QG1 VAL 105 - HA GLU- 56 15.37 +/- 6.44 0.924% * 0.1367% (0.17 0.02 0.02) = 0.027% HG13 ILE 68 - HA ARG+ 84 12.38 +/- 2.08 0.587% * 0.1884% (0.23 0.02 0.02) = 0.024% QG2 VAL 105 - HA SER 85 17.39 +/- 6.69 0.669% * 0.1620% (0.20 0.02 0.02) = 0.024% QD1 LEU 67 - HA GLU- 56 11.30 +/- 3.58 1.331% * 0.0774% (0.09 0.02 0.02) = 0.022% QG2 ILE 29 - HA GLU- 75 11.79 +/- 3.03 1.188% * 0.0828% (0.10 0.02 0.02) = 0.021% QG2 ILE 29 - HA GLU- 56 10.88 +/- 2.74 1.616% * 0.0581% (0.07 0.02 0.02) = 0.020% HG12 ILE 68 - HA SER 85 12.36 +/- 1.95 0.574% * 0.1620% (0.20 0.02 0.02) = 0.020% QG2 VAL 105 - HA GLU- 75 14.22 +/- 5.72 1.030% * 0.0828% (0.10 0.02 0.02) = 0.019% HG12 ILE 29 - HA ARG+ 84 15.39 +/- 4.31 0.512% * 0.1591% (0.19 0.02 0.02) = 0.018% QG2 VAL 99 - HA GLU- 56 15.66 +/- 4.16 0.383% * 0.1866% (0.23 0.02 0.02) = 0.016% HG12 ILE 68 - HA ARG+ 84 12.28 +/- 2.20 0.594% * 0.1194% (0.15 0.02 0.02) = 0.015% QG2 VAL 105 - HA GLU- 56 14.89 +/- 6.28 1.148% * 0.0581% (0.07 0.02 0.02) = 0.014% HG12 ILE 29 - HA GLU- 75 14.71 +/- 3.79 0.468% * 0.1103% (0.13 0.02 0.02) = 0.011% QD1 LEU 17 - HA GLU- 56 16.81 +/- 4.36 0.322% * 0.1439% (0.18 0.02 0.02) = 0.010% QG2 VAL 87 - HA GLU- 75 15.03 +/- 3.24 0.365% * 0.1203% (0.15 0.02 0.02) = 0.010% HG3 LYS+ 63 - HA ARG+ 84 18.82 +/- 6.06 0.466% * 0.0861% (0.10 0.02 0.02) = 0.009% QG2 VAL 73 - HA GLU- 56 16.39 +/- 3.17 0.215% * 0.1845% (0.22 0.02 0.02) = 0.009% HG3 LYS+ 63 - HA SER 85 18.97 +/- 6.42 0.302% * 0.1168% (0.14 0.02 0.02) = 0.008% HG13 ILE 68 - HA GLU- 56 15.15 +/- 3.97 0.357% * 0.0916% (0.11 0.02 0.02) = 0.007% QG2 VAL 87 - HA GLU- 56 17.35 +/- 6.53 0.333% * 0.0844% (0.10 0.02 0.02) = 0.006% HG3 LYS+ 63 - HA GLU- 75 16.04 +/- 5.45 0.462% * 0.0598% (0.07 0.02 0.02) = 0.006% HG12 ILE 68 - HA GLU- 56 15.01 +/- 4.03 0.358% * 0.0581% (0.07 0.02 0.02) = 0.005% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 999 (0.83, 0.83, 15.61 ppm): 1 diagonal assignment: QD1 ILE 29 - QD1 ILE 29 (0.89) kept Peak 1002 (0.29, 0.83, 15.60 ppm): 1 chemical-shift based assignment, quality = 0.942, support = 2.97, residual support = 11.0: QD2 LEU 23 - QD1 ILE 29 2.64 +/- 0.81 100.000% *100.0000% (0.94 2.97 10.96) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1004 (8.65, 4.28, 56.71 ppm): 4 chemical-shift based assignments, quality = 0.178, support = 3.45, residual support = 11.7: O HN SER 85 - HA ARG+ 84 2.36 +/- 0.14 63.008% * 57.7444% (0.19 10.0 3.40 12.91) = 71.135% kept O HN SER 85 - HA SER 85 2.89 +/- 0.03 34.974% * 42.2103% (0.14 10.0 3.56 8.77) = 28.863% kept HN SER 85 - HA GLU- 75 12.33 +/- 3.55 1.745% * 0.0366% (0.12 1.0 0.02 0.02) = 0.001% HN SER 85 - HA LYS+ 108 24.26 +/- 8.00 0.272% * 0.0087% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.34, 4.26, 56.70 ppm): 25 chemical-shift based assignments, quality = 0.135, support = 3.48, residual support = 19.6: O HN ASN 76 - HA GLU- 75 2.70 +/- 0.50 36.252% * 54.3916% (0.15 10.0 1.98 2.88) = 54.627% kept O HN LYS+ 108 - HA LYS+ 108 2.56 +/- 0.33 39.420% * 41.4355% (0.11 10.0 5.30 39.90) = 45.252% kept HN ALA 103 - HA GLU- 18 14.74 +/- 4.81 1.107% * 2.7968% (0.15 1.0 1.00 0.02) = 0.086% HN ALA 103 - HA GLU- 75 13.79 +/- 6.64 2.732% * 0.1004% (0.28 1.0 0.02 0.02) = 0.008% HN ALA 103 - HA LYS+ 108 12.34 +/- 3.93 3.664% * 0.0541% (0.15 1.0 0.02 0.02) = 0.005% HN GLU- 50 - HA SER 85 14.26 +/- 6.53 1.354% * 0.0869% (0.24 1.0 0.02 0.12) = 0.003% HN GLY 71 - HA SER 85 10.61 +/- 3.96 4.564% * 0.0235% (0.07 1.0 0.02 0.02) = 0.003% HN ASN 76 - HA ARG+ 84 11.51 +/- 2.84 1.568% * 0.0575% (0.16 1.0 0.02 0.02) = 0.002% HN GLU- 50 - HA ARG+ 84 15.33 +/- 5.01 0.616% * 0.1414% (0.39 1.0 0.02 0.02) = 0.002% HN GLY 71 - HA ARG+ 84 10.77 +/- 3.42 1.747% * 0.0382% (0.11 1.0 0.02 0.02) = 0.002% HN LYS+ 108 - HA SER 85 23.71 +/- 8.43 1.018% * 0.0495% (0.14 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA ARG+ 84 18.09 +/- 4.60 0.412% * 0.1052% (0.29 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HA GLU- 75 15.48 +/- 3.70 0.321% * 0.1349% (0.37 1.0 0.02 0.02) = 0.001% HN GLY 71 - HA GLU- 18 10.15 +/- 2.80 1.608% * 0.0203% (0.06 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA SER 85 18.55 +/- 5.20 0.449% * 0.0647% (0.18 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HA GLU- 18 15.25 +/- 2.31 0.377% * 0.0750% (0.21 1.0 0.02 0.02) = 0.001% HN ASN 76 - HA SER 85 13.38 +/- 2.98 0.776% * 0.0353% (0.10 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HA LYS+ 108 20.77 +/- 7.18 0.294% * 0.0727% (0.20 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HA ARG+ 84 23.36 +/- 7.96 0.254% * 0.0806% (0.22 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HA GLU- 75 21.20 +/- 6.46 0.222% * 0.0769% (0.21 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 75 11.86 +/- 0.86 0.429% * 0.0364% (0.10 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 18 14.51 +/- 3.20 0.312% * 0.0305% (0.08 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 21.18 +/- 6.29 0.163% * 0.0428% (0.12 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA LYS+ 108 22.64 +/- 7.53 0.185% * 0.0296% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 23.57 +/- 6.01 0.155% * 0.0196% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1006 (8.36, 4.21, 56.81 ppm): 12 chemical-shift based assignments, quality = 0.138, support = 5.29, residual support = 39.8: O HN LYS+ 108 - HA LYS+ 108 2.56 +/- 0.33 80.758% * 92.4068% (0.14 10.0 5.30 39.90) = 99.717% kept HN ALA 103 - HA GLU- 18 14.74 +/- 4.81 3.121% * 6.1280% (0.18 1.0 1.00 0.02) = 0.256% kept HN ALA 103 - HA LYS+ 108 12.34 +/- 3.93 6.987% * 0.0941% (0.14 1.0 0.02 0.02) = 0.009% HN ALA 103 - HA GLU- 64 16.37 +/- 5.98 1.643% * 0.3152% (0.47 1.0 0.02 0.02) = 0.007% HN GLY 71 - HA GLU- 18 10.15 +/- 2.80 3.202% * 0.0937% (0.14 1.0 0.02 0.02) = 0.004% HN GLU- 50 - HA GLU- 64 13.16 +/- 4.62 1.441% * 0.1299% (0.19 1.0 0.02 0.02) = 0.003% HN GLY 71 - HA GLU- 64 17.01 +/- 2.90 0.589% * 0.2414% (0.36 1.0 0.02 0.02) = 0.002% HN LYS+ 108 - HA GLU- 64 22.12 +/- 6.95 0.353% * 0.3096% (0.46 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HA GLU- 18 21.18 +/- 6.29 0.372% * 0.1202% (0.18 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HA GLU- 18 15.25 +/- 2.31 0.707% * 0.0504% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 23.57 +/- 6.01 0.293% * 0.0720% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 20.77 +/- 7.18 0.534% * 0.0388% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1007 (8.07, 4.22, 56.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1009 (7.35, 4.28, 56.67 ppm): 20 chemical-shift based assignments, quality = 0.158, support = 0.185, residual support = 0.28: HE22 GLN 102 - HA GLU- 75 13.73 +/- 5.45 11.882% * 46.1059% (0.16 0.25 0.39) = 70.777% kept QE PHE 34 - HA ARG+ 84 14.06 +/- 2.71 6.611% * 4.0582% (0.18 0.02 0.02) = 3.467% kept HE22 GLN 102 - HA ARG+ 84 17.49 +/- 3.88 3.399% * 6.2178% (0.27 0.02 0.02) = 2.731% kept HZ PHE 34 - HA ARG+ 84 15.81 +/- 3.41 4.880% * 4.0582% (0.18 0.02 0.02) = 2.559% kept HE22 GLN 102 - HA SER 85 17.85 +/- 4.75 4.333% * 4.3623% (0.19 0.02 0.02) = 2.442% kept QE PHE 34 - HA GLU- 75 13.34 +/- 2.65 7.538% * 2.3838% (0.10 0.02 0.02) = 2.321% kept QE PHE 34 - HA SER 85 13.77 +/- 2.30 5.449% * 2.8472% (0.12 0.02 0.02) = 2.004% kept HE ARG+ 53 - HA ARG+ 84 20.97 +/- 4.83 2.721% * 5.4902% (0.24 0.02 0.02) = 1.930% kept HZ PHE 34 - HA GLU- 75 15.20 +/- 3.36 5.575% * 2.3838% (0.10 0.02 0.02) = 1.717% kept HZ2 TRP 51 - HA ARG+ 84 18.89 +/- 5.20 2.996% * 4.0582% (0.18 0.02 0.02) = 1.571% kept HZ2 TRP 51 - HA GLU- 75 18.30 +/- 4.63 4.966% * 2.3838% (0.10 0.02 0.02) = 1.530% kept HZ PHE 34 - HA SER 85 15.45 +/- 2.85 4.083% * 2.8472% (0.12 0.02 0.02) = 1.502% kept HE ARG+ 53 - HA SER 85 20.48 +/- 5.32 2.625% * 3.8519% (0.17 0.02 0.02) = 1.307% kept HZ2 TRP 51 - HA SER 85 18.28 +/- 6.07 3.125% * 2.8472% (0.12 0.02 0.02) = 1.150% kept HE22 GLN 102 - HA LYS+ 108 14.05 +/- 4.20 9.374% * 0.7496% (0.03 0.02 0.02) = 0.908% kept HE ARG+ 53 - HA GLU- 75 20.30 +/- 4.52 2.083% * 3.2249% (0.14 0.02 0.02) = 0.868% kept HZ2 TRP 51 - HA LYS+ 108 19.81 +/- 7.49 6.217% * 0.4893% (0.02 0.02 0.02) = 0.393% kept QE PHE 34 - HA LYS+ 108 19.64 +/- 5.80 5.586% * 0.4893% (0.02 0.02 0.02) = 0.353% kept HZ PHE 34 - HA LYS+ 108 22.12 +/- 6.70 3.995% * 0.4893% (0.02 0.02 0.02) = 0.253% kept HE ARG+ 53 - HA LYS+ 108 21.97 +/- 7.29 2.562% * 0.6619% (0.03 0.02 0.02) = 0.219% kept Distance limit 5.50 A violated in 14 structures by 2.03 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1012 (4.80, 4.28, 56.88 ppm): 10 chemical-shift based assignments, quality = 0.138, support = 3.33, residual support = 15.6: HA GLU- 107 - HA LYS+ 108 4.53 +/- 0.12 67.705% * 89.9634% (0.14 3.35 15.75) = 99.290% kept HA GLU- 107 - HA SER 85 23.70 +/- 8.28 8.658% * 2.1588% (0.55 0.02 0.02) = 0.305% kept HA GLU- 107 - HA ARG+ 84 23.32 +/- 8.01 3.653% * 2.2949% (0.58 0.02 0.02) = 0.137% kept HA MET 97 - HA ARG+ 84 16.37 +/- 3.21 5.859% * 0.9863% (0.25 0.02 0.02) = 0.094% HA MET 97 - HA SER 85 16.83 +/- 3.55 3.862% * 0.9278% (0.24 0.02 0.02) = 0.058% HA MET 97 - HA GLU- 75 14.92 +/- 2.62 3.197% * 0.7316% (0.19 0.02 0.02) = 0.038% HA GLU- 107 - HA GLU- 75 20.97 +/- 6.60 1.361% * 1.7022% (0.43 0.02 0.02) = 0.038% HA GLU- 107 - HA GLU- 56 20.49 +/- 7.91 2.099% * 0.7023% (0.18 0.02 0.02) = 0.024% HA MET 97 - HA GLU- 56 18.85 +/- 4.91 2.379% * 0.3018% (0.08 0.02 0.02) = 0.012% HA MET 97 - HA LYS+ 108 23.67 +/- 5.50 1.227% * 0.2309% (0.06 0.02 0.02) = 0.005% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1014 (4.44, 4.25, 56.86 ppm): 48 chemical-shift based assignments, quality = 0.0588, support = 1.54, residual support = 2.65: O HA PRO 86 - HA SER 85 4.37 +/- 0.03 13.729% * 64.5318% (0.06 10.0 1.58 2.79) = 87.280% kept HA ILE 101 - HA GLU- 18 11.02 +/- 4.67 7.758% * 6.3125% (0.03 1.0 2.80 1.49) = 4.824% kept HA ILE 101 - HA GLU- 75 10.76 +/- 5.80 8.026% * 2.2176% (0.15 1.0 0.19 7.87) = 1.753% kept HA PRO 86 - HA ARG+ 84 6.84 +/- 0.32 3.796% * 3.8897% (0.08 1.0 0.68 0.02) = 1.455% kept HA VAL 99 - HA GLU- 18 8.44 +/- 3.68 9.559% * 1.4005% (0.07 1.0 0.27 0.02) = 1.319% kept HA GLU- 50 - HA GLU- 56 10.62 +/- 3.30 1.778% * 6.5326% (0.16 1.0 0.54 0.84) = 1.144% kept HA LYS+ 66 - HA GLU- 56 12.31 +/- 3.85 2.863% * 1.7957% (0.21 1.0 0.12 0.02) = 0.507% kept HA LYS+ 66 - HA GLU- 75 10.05 +/- 5.46 8.175% * 0.4843% (0.33 1.0 0.02 0.02) = 0.390% kept HA ILE 100 - HA GLU- 18 9.21 +/- 2.77 1.878% * 0.7032% (0.03 1.0 0.35 0.02) = 0.130% kept HA LYS+ 66 - HA ARG+ 84 14.20 +/- 4.28 3.093% * 0.3421% (0.23 1.0 0.02 0.02) = 0.104% kept HA LYS+ 66 - HA GLU- 18 11.72 +/- 3.25 1.489% * 0.6929% (0.06 1.0 0.15 0.02) = 0.102% kept HA VAL 99 - HA SER 85 15.94 +/- 4.48 3.153% * 0.2645% (0.18 1.0 0.02 0.02) = 0.082% HA LYS+ 66 - HA SER 85 14.50 +/- 4.71 3.379% * 0.2458% (0.17 1.0 0.02 0.02) = 0.082% HA ILE 100 - HA LYS+ 108 17.22 +/- 5.37 2.994% * 0.2360% (0.16 1.0 0.02 0.23) = 0.070% HA VAL 99 - HA LYS+ 108 19.85 +/- 5.47 1.089% * 0.6003% (0.40 1.0 0.02 0.02) = 0.064% HA ILE 101 - HA LYS+ 108 15.87 +/- 4.60 2.339% * 0.2644% (0.18 1.0 0.02 0.02) = 0.061% HA ILE 100 - HA GLU- 75 12.09 +/- 4.76 2.968% * 0.2049% (0.14 1.0 0.02 0.02) = 0.060% HA VAL 99 - HA GLU- 75 11.99 +/- 3.12 0.991% * 0.5211% (0.35 1.0 0.02 0.02) = 0.051% HA GLU- 50 - HA ARG+ 84 15.77 +/- 4.79 1.924% * 0.2673% (0.18 1.0 0.02 0.02) = 0.051% HB THR 24 - HA LYS+ 108 22.47 +/- 7.57 0.435% * 1.0392% (0.70 1.0 0.02 0.02) = 0.045% HA LYS+ 66 - HA LYS+ 108 21.64 +/- 5.72 0.755% * 0.5578% (0.38 1.0 0.02 0.02) = 0.042% HB THR 24 - HA GLU- 56 14.82 +/- 3.41 0.704% * 0.5768% (0.39 1.0 0.02 0.02) = 0.040% HA GLU- 50 - HA SER 85 14.76 +/- 6.00 1.647% * 0.1921% (0.13 1.0 0.02 0.12) = 0.031% HB THR 24 - HA GLU- 75 19.83 +/- 4.50 0.346% * 0.9022% (0.61 1.0 0.02 0.02) = 0.031% HA VAL 99 - HA ARG+ 84 15.34 +/- 2.82 0.821% * 0.3682% (0.25 1.0 0.02 0.02) = 0.030% HA ILE 101 - HA GLU- 56 15.09 +/- 5.48 1.929% * 0.1467% (0.10 1.0 0.02 0.02) = 0.028% HA GLU- 50 - HA LYS+ 108 20.72 +/- 7.34 0.445% * 0.4359% (0.29 1.0 0.02 0.02) = 0.019% HB THR 24 - HA SER 85 19.74 +/- 6.68 0.418% * 0.4579% (0.31 1.0 0.02 0.02) = 0.019% HB THR 24 - HA ARG+ 84 20.37 +/- 5.76 0.297% * 0.6374% (0.43 1.0 0.02 0.02) = 0.019% HA GLU- 50 - HA GLU- 75 15.85 +/- 3.65 0.475% * 0.3784% (0.25 1.0 0.02 0.02) = 0.018% HA THR 24 - HA LYS+ 108 22.23 +/- 7.72 0.592% * 0.2948% (0.20 1.0 0.02 0.02) = 0.017% HA ILE 100 - HA SER 85 16.25 +/- 4.80 1.664% * 0.1040% (0.07 1.0 0.02 0.02) = 0.017% HA VAL 99 - HA GLU- 56 17.32 +/- 4.39 0.442% * 0.3331% (0.22 1.0 0.02 0.02) = 0.015% HA ILE 101 - HA SER 85 15.99 +/- 4.80 1.061% * 0.1165% (0.08 1.0 0.02 0.02) = 0.012% HA PRO 86 - HA LYS+ 108 25.96 +/- 8.82 0.659% * 0.1857% (0.12 1.0 0.02 0.02) = 0.012% HA ILE 100 - HA GLU- 56 15.94 +/- 4.64 0.737% * 0.1310% (0.09 1.0 0.02 0.02) = 0.010% HA ILE 100 - HA ARG+ 84 15.87 +/- 3.22 0.648% * 0.1448% (0.10 1.0 0.02 0.02) = 0.009% HA ILE 101 - HA ARG+ 84 15.51 +/- 3.12 0.515% * 0.1622% (0.11 1.0 0.02 0.02) = 0.008% HA THR 24 - HA GLU- 75 19.26 +/- 4.56 0.316% * 0.2559% (0.17 1.0 0.02 0.02) = 0.008% HA PRO 86 - HA GLU- 75 16.37 +/- 3.57 0.487% * 0.1612% (0.11 1.0 0.02 0.02) = 0.008% HA THR 24 - HA GLU- 56 15.50 +/- 3.26 0.417% * 0.1636% (0.11 1.0 0.02 0.02) = 0.007% HA THR 24 - HA SER 85 19.19 +/- 6.68 0.493% * 0.1299% (0.09 1.0 0.02 0.02) = 0.006% HB THR 24 - HA GLU- 18 18.58 +/- 2.85 0.350% * 0.1774% (0.12 1.0 0.02 0.02) = 0.006% HA THR 24 - HA ARG+ 84 19.79 +/- 5.65 0.304% * 0.1808% (0.12 1.0 0.02 0.02) = 0.005% HA PRO 86 - HA GLU- 56 20.97 +/- 7.14 0.377% * 0.1030% (0.07 1.0 0.02 0.02) = 0.004% HA PRO 86 - HA GLU- 18 16.25 +/- 4.78 0.907% * 0.0317% (0.02 1.0 0.02 0.02) = 0.003% HA GLU- 50 - HA GLU- 18 15.15 +/- 2.33 0.381% * 0.0744% (0.05 1.0 0.02 0.02) = 0.003% HA THR 24 - HA GLU- 18 17.85 +/- 2.63 0.395% * 0.0503% (0.03 1.0 0.02 0.02) = 0.002% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1021 (4.26, 4.26, 56.70 ppm): 4 diagonal assignments: HA GLU- 75 - HA GLU- 75 (0.42) kept HA ARG+ 84 - HA ARG+ 84 (0.39) kept HA SER 85 - HA SER 85 (0.22) kept HA LYS+ 108 - HA LYS+ 108 (0.12) kept Peak 1032 (4.22, 4.21, 56.84 ppm): 3 diagonal assignments: 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 Peak 1051 (1.99, 4.25, 56.88 ppm): 54 chemical-shift based assignments, quality = 0.49, support = 3.3, residual support = 39.6: O HB2 LYS+ 108 - HA LYS+ 108 2.82 +/- 0.06 15.223% * 67.7291% (0.65 10.0 1.00 3.66 39.90) = 67.731% kept O T HB3 GLU- 75 - HA GLU- 75 2.62 +/- 0.23 20.745% * 18.1643% (0.17 10.0 10.00 2.59 37.15) = 24.754% kept O HB2 GLU- 18 - HA GLU- 18 2.56 +/- 0.26 21.245% * 3.8522% (0.04 10.0 1.00 2.11 60.84) = 5.376% kept HG2 PRO 86 - HA SER 85 4.49 +/- 0.20 3.785% * 7.0196% (0.39 1.0 1.00 3.46 2.79) = 1.745% kept HG2 GLU- 64 - HA GLU- 56 9.52 +/- 5.14 3.137% * 1.6851% (0.23 1.0 1.00 1.41 4.31) = 0.347% kept HG2 GLU- 64 - HA SER 85 18.06 +/- 6.45 6.432% * 0.0251% (0.24 1.0 1.00 0.02 0.02) = 0.011% HG3 PRO 104 - HA GLU- 75 15.63 +/- 7.50 1.770% * 0.0360% (0.34 1.0 1.00 0.02 0.83) = 0.004% HB VAL 105 - HA ARG+ 84 19.55 +/- 7.70 1.068% * 0.0433% (0.41 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 86 - HA LYS+ 108 25.59 +/- 9.43 0.738% * 0.0548% (0.52 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 86 - HA ARG+ 84 8.42 +/- 0.58 0.614% * 0.0519% (0.49 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 104 - HA SER 85 19.90 +/- 6.30 1.259% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - HA GLU- 75 14.49 +/- 5.32 0.612% * 0.0393% (0.37 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 104 - HA ARG+ 84 19.48 +/- 5.58 0.702% * 0.0294% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA GLU- 75 16.31 +/- 7.19 0.382% * 0.0531% (0.51 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA GLU- 56 16.19 +/- 7.83 0.787% * 0.0219% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA LYS+ 108 9.91 +/- 1.07 0.359% * 0.0458% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA SER 85 14.66 +/- 4.21 0.557% * 0.0294% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HA ARG+ 84 11.31 +/- 3.39 1.064% * 0.0148% (0.14 1.0 1.00 0.02 0.19) = 0.001% HB2 LYS+ 108 - HA SER 85 23.40 +/- 7.88 0.267% * 0.0502% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA LYS+ 108 12.42 +/- 2.63 0.418% * 0.0310% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HA GLU- 18 6.95 +/- 2.80 11.437% * 0.0011% (0.01 1.0 1.00 0.02 1.97) = 0.001% T HB3 GLU- 75 - HA GLU- 56 16.86 +/- 4.40 0.115% * 0.1103% (0.11 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA GLU- 75 13.84 +/- 3.30 0.232% * 0.0461% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA GLU- 56 19.99 +/- 7.96 0.207% * 0.0477% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HA ARG+ 84 18.10 +/- 5.33 0.289% * 0.0320% (0.31 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA ARG+ 84 14.45 +/- 3.90 0.241% * 0.0376% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA GLU- 75 16.44 +/- 3.64 0.142% * 0.0636% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA SER 85 20.29 +/- 7.63 0.250% * 0.0339% (0.32 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA LYS+ 108 21.64 +/- 6.64 0.054% * 0.1566% (0.15 1.0 10.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA ARG+ 84 23.06 +/- 7.70 0.132% * 0.0641% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA GLU- 75 20.95 +/- 6.70 0.104% * 0.0786% (0.75 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA GLU- 56 17.47 +/- 7.82 0.227% * 0.0323% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 108 21.51 +/- 7.69 0.194% * 0.0339% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA SER 85 12.75 +/- 3.32 0.531% * 0.0116% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 56 20.29 +/- 7.21 0.149% * 0.0386% (0.37 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 18 13.10 +/- 3.55 0.322% * 0.0152% (0.01 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 56 13.02 +/- 3.63 0.541% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 75 13.07 +/- 2.81 0.314% * 0.0135% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 75 15.55 +/- 4.91 0.310% * 0.0135% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 18 16.30 +/- 5.15 0.695% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA ARG+ 84 14.23 +/- 3.19 0.233% * 0.0110% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA LYS+ 108 22.34 +/- 6.76 0.059% * 0.0397% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 56 16.42 +/- 4.40 0.279% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA SER 85 15.15 +/- 3.91 0.218% * 0.0086% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 56 19.23 +/- 3.85 0.064% * 0.0280% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA ARG+ 84 15.99 +/- 3.81 0.160% * 0.0110% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 85 14.15 +/- 3.05 0.193% * 0.0086% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 18 17.15 +/- 5.90 0.352% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA LYS+ 108 22.30 +/- 6.02 0.087% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 18 17.65 +/- 5.00 0.193% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA LYS+ 108 20.67 +/- 5.82 0.069% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 18 16.64 +/- 3.25 0.150% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 20.87 +/- 6.11 0.064% * 0.0066% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 18 14.61 +/- 2.78 0.228% * 0.0011% (0.01 1.0 1.00 0.02 0.11) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1052 (1.96, 4.22, 56.81 ppm): 20 chemical-shift based assignments, quality = 0.0422, support = 3.61, residual support = 38.9: O HB2 LYS+ 108 - HA LYS+ 108 2.82 +/- 0.06 58.529% * 68.9411% (0.04 10.0 1.00 3.66 39.90) = 96.337% kept HB3 LYS+ 55 - HA GLU- 56 5.27 +/- 0.63 10.496% * 10.6086% (0.04 1.0 1.00 3.34 18.38) = 2.658% kept HB3 LYS+ 55 - HA GLU- 64 10.12 +/- 3.73 6.668% * 3.2104% (0.26 1.0 1.00 0.15 0.02) = 0.511% kept T HB2 GLU- 75 - HA GLU- 18 13.95 +/- 3.52 0.918% * 11.0722% (0.12 1.0 10.00 0.11 0.02) = 0.243% kept T HB2 GLU- 75 - HA GLU- 64 14.60 +/- 5.54 1.847% * 3.2061% (0.19 1.0 10.00 0.02 0.02) = 0.141% kept HG3 PRO 31 - HA GLU- 18 7.53 +/- 2.00 8.459% * 0.2835% (0.17 1.0 1.00 0.02 1.97) = 0.057% HG3 PRO 104 - HA GLU- 18 17.15 +/- 5.90 1.369% * 0.2400% (0.14 1.0 1.00 0.02 0.02) = 0.008% HG3 PRO 104 - HA LYS+ 108 12.42 +/- 2.63 1.427% * 0.2254% (0.13 1.0 1.00 0.02 0.02) = 0.008% HG3 PRO 104 - HA GLU- 64 17.22 +/- 6.20 0.781% * 0.3942% (0.23 1.0 1.00 0.02 0.02) = 0.007% HG3 PRO 31 - HA LYS+ 108 20.24 +/- 5.72 1.099% * 0.2662% (0.16 1.0 1.00 0.02 0.02) = 0.007% HG3 PRO 31 - HA GLU- 64 14.83 +/- 2.48 0.566% * 0.4657% (0.28 1.0 1.00 0.02 0.02) = 0.006% HG3 PRO 104 - HA GLU- 56 16.19 +/- 7.83 3.124% * 0.0567% (0.03 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 55 - HA GLU- 18 16.93 +/- 3.56 0.482% * 0.2694% (0.16 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 55 - HA LYS+ 108 20.74 +/- 7.50 0.394% * 0.2530% (0.15 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 108 - HA GLU- 64 21.62 +/- 7.58 0.618% * 0.1206% (0.07 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 31 - HA GLU- 56 15.45 +/- 4.36 1.043% * 0.0669% (0.04 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 75 - HA LYS+ 108 22.09 +/- 6.85 0.249% * 0.1833% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - HA GLU- 56 17.13 +/- 5.11 0.760% * 0.0461% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA GLU- 18 20.87 +/- 6.11 0.327% * 0.0734% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA GLU- 56 19.99 +/- 7.96 0.845% * 0.0173% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.40, 4.21, 56.79 ppm): 30 chemical-shift based assignments, quality = 0.0529, support = 3.34, residual support = 39.7: O T HG3 LYS+ 108 - HA LYS+ 108 2.77 +/- 0.55 48.604% * 91.1804% (0.05 10.0 10.00 3.35 39.90) = 99.517% kept HB2 LYS+ 20 - HA GLU- 18 7.04 +/- 0.99 4.271% * 1.8184% (0.10 1.0 1.00 0.22 0.02) = 0.174% kept QB ALA 37 - HA GLU- 18 11.76 +/- 3.53 11.368% * 0.2943% (0.17 1.0 1.00 0.02 0.02) = 0.075% QG2 THR 38 - HA GLU- 18 9.10 +/- 2.34 7.761% * 0.2943% (0.17 1.0 1.00 0.02 0.02) = 0.051% HD3 LYS+ 20 - HA GLU- 18 8.09 +/- 1.87 3.884% * 0.3477% (0.20 1.0 1.00 0.02 0.02) = 0.030% QB ALA 42 - HA GLU- 64 12.11 +/- 4.06 2.095% * 0.6341% (0.37 1.0 1.00 0.02 0.02) = 0.030% QG2 THR 39 - HA GLU- 64 13.41 +/- 4.93 3.352% * 0.2744% (0.16 1.0 1.00 0.02 0.02) = 0.021% QB ALA 42 - HA GLU- 18 9.93 +/- 2.38 2.840% * 0.3188% (0.19 1.0 1.00 0.02 0.02) = 0.020% QG2 THR 38 - HA GLU- 64 14.80 +/- 4.56 1.453% * 0.5854% (0.34 1.0 1.00 0.02 0.02) = 0.019% QB ALA 37 - HA GLU- 64 17.55 +/- 4.61 0.797% * 0.5854% (0.34 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 20 - HA GLU- 64 15.28 +/- 3.70 0.643% * 0.6915% (0.40 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 20 - HA LYS+ 108 19.01 +/- 5.68 1.463% * 0.2298% (0.13 1.0 1.00 0.02 0.02) = 0.008% HB3 LYS+ 20 - HA GLU- 18 7.32 +/- 1.06 3.336% * 0.0727% (0.04 1.0 1.00 0.02 0.02) = 0.005% QG2 THR 39 - HA GLU- 18 10.75 +/- 2.37 1.428% * 0.1379% (0.08 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 44 - HA GLU- 64 15.72 +/- 4.86 0.539% * 0.2744% (0.16 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 20 - HA GLU- 64 15.28 +/- 2.52 0.426% * 0.3277% (0.19 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 108 - HA GLU- 64 22.41 +/- 7.67 0.435% * 0.2744% (0.16 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 38 - HA LYS+ 108 19.88 +/- 4.16 0.428% * 0.1945% (0.11 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA LYS+ 108 19.54 +/- 5.39 0.650% * 0.1089% (0.06 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 78 - HA GLU- 64 19.04 +/- 6.21 0.409% * 0.1628% (0.09 1.0 1.00 0.02 0.02) = 0.001% QB ALA 37 - HA LYS+ 108 21.78 +/- 5.12 0.335% * 0.1945% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA GLU- 64 15.66 +/- 2.75 0.433% * 0.1447% (0.08 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HA GLU- 18 21.45 +/- 6.73 0.419% * 0.1379% (0.08 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - HA LYS+ 108 19.30 +/- 3.27 0.273% * 0.2107% (0.12 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HA GLU- 18 16.23 +/- 2.80 0.379% * 0.1379% (0.08 1.0 1.00 0.02 0.11) = 0.001% QG2 THR 39 - HA LYS+ 108 19.84 +/- 3.55 0.382% * 0.0912% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA LYS+ 108 19.68 +/- 5.59 0.641% * 0.0481% (0.03 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA LYS+ 108 24.17 +/- 9.65 0.429% * 0.0541% (0.03 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA GLU- 18 17.95 +/- 3.94 0.277% * 0.0818% (0.05 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HA LYS+ 108 23.57 +/- 6.70 0.248% * 0.0912% (0.05 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1054 (0.89, 4.23, 56.68 ppm): 40 chemical-shift based assignments, quality = 0.393, support = 0.866, residual support = 0.411: QD1 LEU 67 - HA GLU- 18 8.71 +/- 3.36 7.772% * 19.7615% (0.42 0.85 0.49) = 35.471% kept HG13 ILE 68 - HA GLU- 18 7.81 +/- 1.91 3.705% * 26.4309% (0.37 1.29 0.73) = 22.616% kept QG1 VAL 40 - HA GLU- 18 10.66 +/- 2.40 4.310% * 21.0352% (0.49 0.78 0.25) = 20.939% kept QG1 VAL 47 - HA GLU- 18 11.98 +/- 3.48 2.119% * 16.4971% (0.47 0.64 0.16) = 8.073% kept QG2 ILE 100 - HA GLU- 18 8.31 +/- 2.39 4.737% * 2.9417% (0.15 0.35 0.02) = 3.218% kept QG2 VAL 105 - HA LYS+ 108 7.05 +/- 1.00 2.773% * 4.9899% (0.11 0.84 0.02) = 3.195% kept QD1 LEU 67 - HA GLU- 75 7.80 +/- 4.21 6.563% * 1.6466% (0.05 0.56 0.29) = 2.496% kept QD1 LEU 90 - HA GLU- 18 11.68 +/- 5.72 6.567% * 1.6360% (0.14 0.22 0.02) = 2.481% kept HG13 ILE 68 - HA GLU- 75 10.94 +/- 3.01 1.183% * 0.8344% (0.05 0.32 0.02) = 0.228% kept QG2 VAL 47 - HA GLU- 18 12.79 +/- 3.41 1.339% * 0.5864% (0.54 0.02 0.16) = 0.181% kept QG2 VAL 105 - HA GLU- 18 15.27 +/- 4.46 1.017% * 0.5413% (0.49 0.02 0.02) = 0.127% kept QG1 VAL 80 - HA GLU- 75 6.68 +/- 1.69 5.999% * 0.0857% (0.08 0.02 0.02) = 0.119% kept QG1 VAL 80 - HA GLU- 18 13.60 +/- 3.46 0.642% * 0.6760% (0.62 0.02 0.02) = 0.100% kept QG1 VAL 47 - HA GLU- 75 11.29 +/- 5.29 5.880% * 0.0655% (0.06 0.02 0.02) = 0.089% QG1 VAL 40 - HA GLU- 64 14.50 +/- 4.37 4.467% * 0.0797% (0.07 0.02 0.02) = 0.082% QD1 LEU 67 - HA GLU- 64 7.95 +/- 2.11 5.029% * 0.0683% (0.06 0.02 0.02) = 0.079% QG1 VAL 40 - HA GLU- 75 14.06 +/- 3.77 3.619% * 0.0687% (0.06 0.02 0.02) = 0.057% QG2 VAL 87 - HA GLU- 18 13.84 +/- 3.20 0.452% * 0.4373% (0.40 0.02 0.02) = 0.046% QG2 VAL 47 - HA GLU- 75 12.17 +/- 5.00 2.638% * 0.0744% (0.07 0.02 0.02) = 0.045% QG2 VAL 47 - HA LYS+ 108 18.56 +/- 6.05 1.481% * 0.1285% (0.12 0.02 0.02) = 0.044% QG2 ILE 100 - HA LYS+ 108 14.00 +/- 4.83 3.648% * 0.0369% (0.03 0.02 0.23) = 0.031% QG2 ILE 100 - HA GLU- 75 10.36 +/- 4.38 6.253% * 0.0214% (0.02 0.02 0.02) = 0.031% QG2 VAL 47 - HA GLU- 64 11.74 +/- 4.20 1.539% * 0.0863% (0.08 0.02 0.02) = 0.031% QG1 VAL 47 - HA GLU- 64 11.09 +/- 4.50 1.469% * 0.0760% (0.07 0.02 0.02) = 0.026% QG2 VAL 87 - HA LYS+ 108 21.92 +/- 6.93 1.158% * 0.0958% (0.09 0.02 0.02) = 0.026% QG2 VAL 105 - HA GLU- 64 15.73 +/- 5.46 1.258% * 0.0797% (0.07 0.02 0.02) = 0.023% QG2 VAL 87 - HA GLU- 64 16.92 +/- 6.52 1.446% * 0.0643% (0.06 0.02 0.02) = 0.021% QD1 LEU 90 - HA GLU- 75 13.85 +/- 4.11 4.445% * 0.0191% (0.02 0.02 2.99) = 0.020% QG1 VAL 80 - HA GLU- 64 14.44 +/- 4.17 0.687% * 0.0995% (0.09 0.02 0.02) = 0.016% QG1 VAL 47 - HA LYS+ 108 18.40 +/- 5.66 0.590% * 0.1132% (0.10 0.02 0.02) = 0.015% QG1 VAL 80 - HA LYS+ 108 20.41 +/- 7.21 0.428% * 0.1481% (0.14 0.02 0.02) = 0.015% QG2 VAL 105 - HA GLU- 75 14.22 +/- 5.72 0.849% * 0.0687% (0.06 0.02 0.02) = 0.013% QD1 LEU 67 - HA LYS+ 108 18.54 +/- 3.94 0.401% * 0.1017% (0.09 0.02 0.02) = 0.009% QG2 VAL 87 - HA GLU- 75 15.03 +/- 3.24 0.514% * 0.0555% (0.05 0.02 0.02) = 0.007% QG2 ILE 100 - HA GLU- 64 12.66 +/- 3.96 1.105% * 0.0248% (0.02 0.02 0.02) = 0.006% HG13 ILE 68 - HA GLU- 64 14.12 +/- 2.09 0.439% * 0.0603% (0.06 0.02 0.02) = 0.006% QG1 VAL 40 - HA LYS+ 108 19.85 +/- 4.34 0.219% * 0.1186% (0.11 0.02 0.02) = 0.006% HG13 ILE 68 - HA LYS+ 108 21.07 +/- 4.42 0.186% * 0.0898% (0.08 0.02 0.02) = 0.004% QD1 LEU 90 - HA GLU- 64 17.44 +/- 4.06 0.716% * 0.0221% (0.02 0.02 0.02) = 0.004% QD1 LEU 90 - HA LYS+ 108 23.42 +/- 7.51 0.358% * 0.0330% (0.03 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1056 (8.09, 3.94, 56.35 ppm): 2 chemical-shift based assignments, quality = 0.318, support = 0.02, residual support = 0.02: HN SER 88 - HA LEU 74 14.87 +/- 2.85 61.321% * 76.8129% (0.36 0.02 0.02) = 84.005% kept HN GLY 26 - HA LEU 74 18.32 +/- 3.23 38.679% * 23.1871% (0.11 0.02 0.02) = 15.995% kept Distance limit 5.41 A violated in 20 structures by 8.25 A, eliminated. Peak unassigned. Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: HA LEU 74 - HA LEU 74 (0.41) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 6 chemical-shift based assignments, quality = 0.108, support = 4.16, residual support = 19.0: O HD2 PRO 52 - HA TRP 51 2.86 +/- 0.40 80.508% * 98.7670% (0.11 10.0 4.17 19.02) = 99.855% kept HD2 PRO 52 - HA LYS+ 60 12.37 +/- 3.27 12.148% * 0.9189% (0.25 1.0 0.08 0.02) = 0.140% kept HA SER 27 - HA TRP 51 11.37 +/- 3.24 4.803% * 0.0356% (0.04 1.0 0.02 0.02) = 0.002% HA SER 27 - HA LYS+ 60 16.36 +/- 3.57 1.276% * 0.0831% (0.09 1.0 0.02 0.02) = 0.001% HA LYS+ 81 - HA LYS+ 60 19.56 +/- 4.41 0.584% * 0.1368% (0.15 1.0 0.02 0.02) = 0.001% HA LYS+ 81 - HA TRP 51 22.60 +/- 4.53 0.682% * 0.0586% (0.06 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1090 (3.28, 4.35, 56.42 ppm): 6 chemical-shift based assignments, quality = 0.222, support = 0.16, residual support = 2.64: HD3 ARG+ 53 - HA TRP 51 7.83 +/- 1.92 30.130% * 44.3937% (0.11 0.24 1.98) = 64.265% kept HD3 ARG+ 53 - HA LYS+ 60 11.03 +/- 3.27 18.668% * 16.3032% (0.48 0.02 0.02) = 14.622% kept HE3 LYS+ 63 - HA LYS+ 60 10.83 +/- 1.52 13.270% * 16.1949% (0.48 0.02 0.61) = 10.325% kept HA LEU 23 - HA LYS+ 60 14.89 +/- 3.31 7.111% * 15.7687% (0.47 0.02 0.02) = 5.388% kept HA LEU 23 - HA TRP 51 8.76 +/- 1.63 22.707% * 3.6209% (0.11 0.02 32.74) = 3.950% kept HE3 LYS+ 63 - HA TRP 51 16.46 +/- 5.43 8.113% * 3.7187% (0.11 0.02 0.29) = 1.450% kept Distance limit 5.50 A violated in 5 structures by 0.84 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1091 (2.88, 4.24, 56.44 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 0.02, residual support = 0.02: HB3 ASN 57 - HA GLU- 18 21.38 +/- 3.80 46.603% * 88.0564% (0.88 0.02 0.02) = 86.549% kept HE3 LYS+ 81 - HA GLU- 18 19.92 +/- 4.57 53.397% * 11.9436% (0.12 0.02 0.02) = 13.451% kept Distance limit 5.50 A violated in 20 structures by 11.34 A, eliminated. Peak unassigned. Peak 1092 (2.48, 4.25, 56.44 ppm): 2 chemical-shift based assignments, quality = 0.582, support = 0.02, residual support = 0.148: HB VAL 40 - HA GLU- 18 13.17 +/- 3.00 46.767% * 59.0653% (0.67 0.02 0.25) = 55.901% kept HG3 PRO 35 - HA GLU- 18 12.56 +/- 2.76 53.233% * 40.9347% (0.47 0.02 0.02) = 44.099% kept Distance limit 5.28 A violated in 18 structures by 5.64 A, eliminated. Peak unassigned. Peak 1093 (1.79, 4.29, 56.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1094 (1.18, 3.94, 56.30 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.19, residual support = 95.3: O HB2 LEU 74 - HA LEU 74 2.50 +/- 0.28 86.631% * 95.7533% (0.65 10.0 4.19 95.43) = 99.786% kept HB ILE 68 - HA LEU 74 9.30 +/- 2.46 4.221% * 4.0079% (0.55 1.0 0.99 12.25) = 0.204% kept HB3 LYS+ 66 - HA LEU 74 10.62 +/- 4.30 8.137% * 0.0977% (0.66 1.0 0.02 0.02) = 0.010% QG2 THR 106 - HA LEU 74 18.27 +/- 4.74 0.461% * 0.0878% (0.59 1.0 0.02 0.02) = 0.000% HG3 PRO 59 - HA LEU 74 17.29 +/- 4.49 0.550% * 0.0533% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1095 (0.87, 4.34, 56.53 ppm): 7 chemical-shift based assignments, quality = 0.171, support = 0.21, residual support = 0.231: HB ILE 101 - HA LYS+ 60 13.89 +/- 6.20 19.069% * 37.3621% (0.13 0.34 0.55) = 40.083% kept QG2 VAL 47 - HA LYS+ 60 9.68 +/- 4.70 31.084% * 18.8188% (0.20 0.12 0.02) = 32.910% kept QG2 ILE 100 - HA LYS+ 60 12.59 +/- 3.35 11.840% * 27.2459% (0.24 0.14 0.02) = 18.149% kept QG2 VAL 105 - HA LYS+ 60 15.20 +/- 5.78 10.861% * 7.3900% (0.04 0.23 0.02) = 4.516% kept QG1 VAL 40 - HA LYS+ 60 14.30 +/- 3.51 9.468% * 3.5179% (0.21 0.02 0.02) = 1.874% kept QG1 VAL 80 - HA LYS+ 60 14.43 +/- 4.36 12.126% * 1.8882% (0.11 0.02 0.02) = 1.288% kept QD1 LEU 90 - HA LYS+ 60 17.60 +/- 4.44 5.552% * 3.7771% (0.23 0.02 0.02) = 1.180% kept Distance limit 5.50 A violated in 7 structures by 1.35 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1096 (0.73, 4.25, 56.49 ppm): 7 chemical-shift based assignments, quality = 0.627, support = 0.9, residual support = 0.719: QD1 ILE 68 - HA GLU- 18 6.96 +/- 1.65 27.825% * 44.5831% (0.72 0.95 0.73) = 62.684% kept QG2 VAL 40 - HA GLU- 18 11.46 +/- 2.67 11.519% * 32.2203% (0.63 0.78 0.25) = 18.754% kept QG2 ILE 101 - HA GLU- 18 9.93 +/- 3.91 18.142% * 15.7295% (0.22 1.07 1.49) = 14.420% kept HG3 LYS+ 66 - HA GLU- 18 12.28 +/- 3.55 10.365% * 6.1989% (0.65 0.15 0.02) = 3.247% kept HG LEU 74 - HA GLU- 18 10.29 +/- 3.98 19.981% * 0.6898% (0.53 0.02 0.02) = 0.696% kept QG2 ILE 48 - HA GLU- 18 11.81 +/- 2.73 8.167% * 0.3905% (0.30 0.02 0.02) = 0.161% kept HG3 LYS+ 44 - HA GLU- 18 14.86 +/- 2.42 4.001% * 0.1880% (0.14 0.02 0.11) = 0.038% Distance limit 5.34 A violated in 3 structures by 0.52 A, kept. Peak 1097 (0.73, 3.93, 56.31 ppm): 7 chemical-shift based assignments, quality = 0.592, support = 4.35, residual support = 93.6: O HG LEU 74 - HA LEU 74 3.88 +/- 0.43 47.384% * 94.5706% (0.59 10.0 4.42 95.43) = 97.973% kept QG2 ILE 101 - HA LEU 74 9.31 +/- 4.78 22.550% * 2.2477% (0.27 1.0 1.06 3.68) = 1.108% kept QD1 ILE 68 - HA LEU 74 7.60 +/- 2.37 14.091% * 2.8862% (0.78 1.0 0.47 12.25) = 0.889% kept HG3 LYS+ 66 - HA LEU 74 10.63 +/- 4.38 6.979% * 0.1073% (0.67 1.0 0.02 0.02) = 0.016% QG2 ILE 48 - HA LEU 74 10.43 +/- 2.68 5.151% * 0.0555% (0.35 1.0 0.02 0.02) = 0.006% QG2 VAL 40 - HA LEU 74 13.69 +/- 3.49 2.503% * 0.1110% (0.70 1.0 0.02 0.02) = 0.006% HG3 LYS+ 44 - HA LEU 74 15.19 +/- 3.63 1.342% * 0.0217% (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 1101 (1.85, 4.36, 56.28 ppm): 6 chemical-shift based assignments, quality = 0.508, support = 1.93, residual support = 5.95: T HB2 LYS+ 66 - HA LYS+ 60 9.01 +/- 4.09 19.251% * 68.4461% (0.53 10.00 2.17 4.37) = 70.333% kept T HB2 PRO 104 - HA LYS+ 60 16.27 +/- 7.56 12.181% * 19.8027% (0.52 10.00 0.59 0.14) = 12.875% kept HB2 PRO 59 - HA LYS+ 60 4.00 +/- 0.34 46.051% * 4.3005% (0.36 1.00 1.84 17.20) = 10.571% kept HB3 PRO 59 - HA LYS+ 60 5.48 +/- 0.17 17.357% * 6.5429% (0.47 1.00 2.17 17.20) = 6.062% kept T HB3 LYS+ 72 - HA LYS+ 60 17.20 +/- 4.52 3.961% * 0.6845% (0.53 10.00 0.02 0.02) = 0.145% kept T HB VAL 73 - HA LYS+ 60 16.21 +/- 5.13 1.199% * 0.2233% (0.17 10.00 0.02 0.02) = 0.014% Distance limit 4.76 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 = 0.46, support = 3.11, residual support = 9.75: HN MET 97 - QD1 ILE 19 4.44 +/- 1.56 38.665% * 50.9106% (0.48 3.52 13.40) = 70.095% kept HN LEU 17 - QD1 ILE 19 6.80 +/- 1.64 17.997% * 33.3176% (0.55 1.99 0.79) = 21.352% kept HN THR 96 - QD1 ILE 19 6.57 +/- 1.89 13.296% * 10.5196% (0.11 3.07 3.39) = 4.981% kept HN PHE 21 - QD1 ILE 19 6.12 +/- 0.97 20.717% * 4.5059% (0.08 1.92 0.62) = 3.324% kept HN ARG+ 22 - QD1 ILE 19 7.95 +/- 1.45 9.325% * 0.7464% (0.14 0.17 0.02) = 0.248% 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 = 5.32, residual support = 42.8: HN ILE 68 - QD1 ILE 68 3.87 +/- 0.87 94.267% * 99.8304% (0.86 5.33 42.76) = 99.990% kept HN ASP- 36 - QD1 ILE 68 11.46 +/- 1.90 5.733% * 0.1696% (0.39 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1108 (7.34, 0.69, 14.34 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.38, residual support = 32.4: QE PHE 34 - QD1 ILE 19 3.07 +/- 0.95 31.815% * 50.2309% (0.54 6.03 32.38) = 50.642% kept QD PHE 34 - QD1 ILE 19 2.50 +/- 0.56 51.979% * 24.8388% (0.32 5.08 32.38) = 40.913% kept HZ PHE 34 - QD1 ILE 19 4.65 +/- 1.14 10.831% * 24.5720% (0.54 2.95 32.38) = 8.434% kept HZ2 TRP 51 - QD1 ILE 19 12.78 +/- 2.22 0.712% * 0.1667% (0.54 0.02 0.02) = 0.004% HE22 GLN 102 - QD1 ILE 19 12.00 +/- 3.11 2.957% * 0.0302% (0.10 0.02 0.02) = 0.003% HN VAL 47 - QD1 ILE 19 10.68 +/- 1.61 1.020% * 0.0841% (0.27 0.02 0.02) = 0.003% HN ARG+ 84 - QD1 ILE 19 12.65 +/- 1.84 0.686% * 0.0774% (0.25 0.02 0.02) = 0.002% Distance limit 5.25 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 = 0.735, support = 4.16, residual support = 42.5: HA ILE 68 - QD1 ILE 68 2.98 +/- 0.65 90.221% * 95.2211% (0.74 4.18 42.76) = 99.459% kept HA PHE 34 - QD1 ILE 68 8.25 +/- 1.85 9.779% * 4.7789% (0.33 0.47 0.02) = 0.541% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1111 (4.88, 0.69, 14.32 ppm): 6 chemical-shift based assignments, quality = 0.561, support = 3.94, residual support = 24.7: HA ILE 19 - QD1 ILE 19 3.56 +/- 0.36 34.369% * 69.5329% (0.59 4.41 27.97) = 86.396% kept HA SER 69 - QD1 ILE 19 6.04 +/- 1.68 15.622% * 10.1791% (0.61 0.63 0.37) = 5.749% kept HA ILE 19 - QD1 ILE 68 5.03 +/- 1.80 20.149% * 3.7624% (0.12 1.17 10.82) = 2.741% kept HA SER 69 - QD1 ILE 68 5.13 +/- 0.98 17.446% * 4.0952% (0.12 1.24 6.51) = 2.583% kept HA THR 95 - QD1 ILE 19 7.52 +/- 2.11 5.630% * 12.3872% (0.40 1.17 1.16) = 2.521% kept HA THR 95 - QD1 ILE 68 8.35 +/- 2.47 6.784% * 0.0431% (0.08 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1112 (4.18, 0.73, 14.30 ppm): 4 chemical-shift based assignments, quality = 0.793, support = 2.21, residual support = 8.98: T HA VAL 73 - QD1 ILE 68 5.87 +/- 2.49 56.418% * 99.6336% (0.79 10.00 2.21 8.98) = 99.930% kept T HA VAL 87 - QD1 ILE 68 13.50 +/- 1.92 8.284% * 0.2770% (0.22 10.00 0.02 0.02) = 0.041% HA GLU- 64 - QD1 ILE 68 11.78 +/- 2.01 19.066% * 0.0584% (0.47 1.00 0.02 0.02) = 0.020% HA ASP- 82 - QD1 ILE 68 11.43 +/- 3.70 16.232% * 0.0309% (0.25 1.00 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 7 structures by 1.25 A, kept. Peak 1113 (2.88, 0.73, 14.31 ppm): 1 chemical-shift based assignment, quality = 0.837, support = 0.02, residual support = 0.02: HB3 ASN 57 - QD1 ILE 68 15.20 +/- 3.55 100.000% *100.0000% (0.84 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.70 A, eliminated. Peak unassigned. Peak 1114 (1.67, 0.69, 14.35 ppm): 5 chemical-shift based assignments, quality = 0.323, support = 1.81, residual support = 7.01: T HD3 LYS+ 55 - QD1 ILE 19 13.70 +/- 3.38 16.694% * 82.9984% (0.42 10.00 0.75 1.43) = 53.350% kept HB3 MET 97 - QD1 ILE 19 3.61 +/- 1.45 73.486% * 16.4692% (0.21 1.00 3.03 13.40) = 46.599% kept HB3 ARG+ 22 - QD1 ILE 19 9.17 +/- 1.53 5.888% * 0.0894% (0.17 1.00 0.02 0.02) = 0.020% HG3 ARG+ 84 - QD1 ILE 19 13.39 +/- 2.05 2.755% * 0.1757% (0.34 1.00 0.02 0.02) = 0.019% HB3 LYS+ 81 - QD1 ILE 19 16.08 +/- 1.38 1.178% * 0.2673% (0.51 1.00 0.02 0.02) = 0.012% Distance limit 4.29 A violated in 0 structures by 0.06 A, kept. Peak 1118 (0.91, 0.73, 14.31 ppm): 12 chemical-shift based assignments, quality = 0.732, support = 4.8, residual support = 42.5: O HG13 ILE 68 - QD1 ILE 68 2.15 +/- 0.01 54.587% * 79.9366% (0.73 10.0 4.86 42.76) = 97.429% kept QD1 LEU 67 - QD1 ILE 68 5.86 +/- 1.03 5.980% * 12.5960% (0.67 1.0 3.44 47.29) = 1.682% kept QG2 VAL 73 - QD1 ILE 68 6.64 +/- 2.33 7.665% * 3.3129% (0.81 1.0 0.75 8.98) = 0.567% kept QG2 VAL 99 - QD1 ILE 68 6.89 +/- 1.77 3.453% * 3.8206% (0.79 1.0 0.89 0.13) = 0.295% kept QG1 VAL 47 - QD1 ILE 68 7.79 +/- 2.63 12.057% * 0.0657% (0.60 1.0 0.02 0.02) = 0.018% QD1 LEU 17 - QD1 ILE 68 7.11 +/- 1.82 4.914% * 0.0393% (0.36 1.0 0.02 0.02) = 0.004% HG12 ILE 29 - QD1 ILE 68 7.68 +/- 2.48 6.797% * 0.0148% (0.14 1.0 0.02 0.02) = 0.002% QG2 VAL 87 - QD1 ILE 68 10.98 +/- 1.77 0.553% * 0.0766% (0.70 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - QD1 ILE 68 12.28 +/- 2.71 0.629% * 0.0619% (0.57 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - QD1 ILE 68 9.80 +/- 2.42 1.132% * 0.0266% (0.24 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - QD1 ILE 68 10.47 +/- 2.78 1.678% * 0.0130% (0.12 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 ILE 68 12.25 +/- 2.72 0.554% * 0.0359% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.84 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 = 4.43, residual support = 28.0: QG2 ILE 19 - QD1 ILE 19 2.17 +/- 0.49 100.000% *100.0000% (0.39 4.43 27.97) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1126 (8.78, 0.39, 14.01 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 0.164, residual support = 0.02: HN SER 69 - QD1 ILE 48 8.15 +/- 1.86 53.211% * 27.0021% (0.67 0.10 0.02) = 46.181% kept HN THR 95 - QD1 ILE 48 11.73 +/- 3.35 28.897% * 33.4678% (0.69 0.12 0.02) = 31.085% kept HN PHE 34 - QD1 ILE 48 13.20 +/- 2.23 17.892% * 39.5301% (0.28 0.35 0.02) = 22.733% kept Distance limit 5.50 A violated in 12 structures by 2.06 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1127 (8.44, 4.27, 55.48 ppm): 5 chemical-shift based assignments, quality = 0.184, support = 2.1, residual support = 2.08: HN GLY 92 - HA LEU 90 4.39 +/- 0.68 70.585% * 32.9283% (0.12 2.43 2.03) = 76.551% kept HN GLU- 75 - HA LEU 90 12.91 +/- 4.00 9.841% * 54.7367% (0.37 1.31 2.99) = 17.741% kept HN LEU 74 - HA LEU 90 11.36 +/- 3.59 15.616% * 10.9491% (0.49 0.19 0.02) = 5.631% kept HN GLU- 107 - HA LEU 90 24.98 +/- 7.14 3.130% * 0.5010% (0.22 0.02 0.02) = 0.052% HN ARG+ 53 - HA LEU 90 21.34 +/- 4.11 0.827% * 0.8849% (0.39 0.02 0.02) = 0.024% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1128 (8.29, 4.29, 55.60 ppm): 4 chemical-shift based assignments, quality = 0.332, support = 4.05, residual support = 14.6: O HN ALA 91 - HA LEU 90 2.28 +/- 0.10 87.707% * 91.1501% (0.33 10.0 4.07 14.66) = 98.781% kept HN ASN 89 - HA LEU 90 4.67 +/- 0.42 11.361% * 8.6763% (0.25 1.0 2.55 6.68) = 1.218% kept HN ASP- 28 - HA LEU 90 17.77 +/- 4.16 0.404% * 0.1014% (0.37 1.0 0.02 0.02) = 0.001% HN VAL 99 - HA LEU 90 15.93 +/- 3.91 0.527% * 0.0722% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 5.09 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 = 0.417, support = 1.81, residual support = 2.9: HN THR 61 - QD1 ILE 48 8.46 +/- 4.93 56.317% * 59.2612% (0.26 2.45 4.00) = 65.222% kept HN GLU- 64 - QD1 ILE 48 9.19 +/- 4.59 43.683% * 40.7388% (0.72 0.60 0.83) = 34.778% kept Distance limit 5.50 A violated in 9 structures by 2.89 A, kept. Peak 1130 (7.31, 0.39, 14.04 ppm): 7 chemical-shift based assignments, quality = 0.543, support = 5.49, residual support = 118.4: HN ILE 48 - QD1 ILE 48 2.97 +/- 1.07 61.986% * 61.2311% (0.53 5.87 133.42) = 86.839% kept HN VAL 47 - QD1 ILE 48 4.74 +/- 1.37 15.184% * 36.9295% (0.62 3.04 19.49) = 12.829% kept HN ARG+ 84 - QD1 ILE 48 10.01 +/- 2.75 9.566% * 1.3656% (0.65 0.11 0.02) = 0.299% kept QD PHE 34 - QD1 ILE 48 10.47 +/- 2.18 2.447% * 0.2206% (0.56 0.02 0.02) = 0.012% QE PHE 34 - QD1 ILE 48 9.47 +/- 2.62 3.703% * 0.0844% (0.22 0.02 0.02) = 0.007% HZ PHE 34 - QD1 ILE 48 10.36 +/- 3.43 3.560% * 0.0844% (0.22 0.02 0.02) = 0.007% HZ2 TRP 51 - QD1 ILE 48 10.38 +/- 2.38 3.554% * 0.0844% (0.22 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1131 (6.37, 4.29, 14.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (4.71, 0.39, 14.05 ppm): 5 chemical-shift based assignments, quality = 0.509, support = 0.893, residual support = 1.55: HA2 GLY 30 - QD1 ILE 48 8.62 +/- 3.92 24.562% * 43.7689% (0.73 0.71 0.20) = 47.145% kept HA THR 61 - QD1 ILE 48 8.44 +/- 5.63 30.950% * 26.4168% (0.24 1.31 4.00) = 35.854% kept HA PRO 31 - QD1 ILE 48 9.46 +/- 2.95 12.280% * 26.5413% (0.53 0.59 0.14) = 14.293% kept HA ASN 89 - QD1 ILE 48 9.73 +/- 6.05 28.722% * 1.9948% (0.17 0.14 0.02) = 2.513% kept HA THR 39 - QD1 ILE 48 12.35 +/- 2.25 3.486% * 1.2781% (0.75 0.02 0.02) = 0.195% kept Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 1145 (3.87, 0.39, 14.06 ppm): 5 chemical-shift based assignments, quality = 0.665, support = 1.74, residual support = 2.55: HB3 SER 88 - QD1 ILE 48 8.48 +/- 6.72 28.499% * 25.0559% (0.70 1.69 3.90) = 32.519% kept HB3 SER 77 - QD1 ILE 48 10.81 +/- 5.89 25.593% * 27.8442% (0.73 1.82 2.25) = 32.453% kept HB2 SER 85 - QD1 ILE 48 8.36 +/- 5.28 18.332% * 26.3976% (0.62 2.02 1.75) = 22.039% kept HD2 PRO 86 - QD1 ILE 48 9.20 +/- 5.26 13.763% * 14.8736% (0.53 1.35 1.26) = 9.323% kept HD3 PRO 86 - QD1 ILE 48 8.96 +/- 5.22 13.812% * 5.8286% (0.36 0.76 1.26) = 3.666% kept Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1146 (3.44, 0.39, 14.04 ppm): 8 chemical-shift based assignments, quality = 0.767, support = 5.34, residual support = 96.0: T HA ILE 48 - QD1 ILE 48 3.30 +/- 0.59 45.204% * 49.0181% (0.77 10.00 6.50 133.42) = 70.615% kept T HA VAL 62 - QD1 ILE 48 9.55 +/- 5.51 18.584% * 48.6924% (0.76 10.00 2.59 6.26) = 28.837% kept HB2 SER 69 - QD1 ILE 48 8.68 +/- 2.61 7.408% * 1.5005% (0.67 1.00 0.70 0.02) = 0.354% kept HD3 PRO 31 - QD1 ILE 48 8.40 +/- 2.62 10.881% * 0.4852% (0.14 1.00 1.13 0.14) = 0.168% kept T HA VAL 40 - QD1 ILE 48 10.59 +/- 1.83 2.567% * 0.2203% (0.35 10.00 0.02 0.02) = 0.018% HA1 GLY 71 - QD1 ILE 48 9.67 +/- 3.50 12.617% * 0.0097% (0.15 1.00 0.02 0.02) = 0.004% HA VAL 80 - QD1 ILE 48 11.60 +/- 2.45 1.696% * 0.0298% (0.47 1.00 0.02 0.02) = 0.002% HB THR 79 - QD1 ILE 48 13.86 +/- 3.13 1.042% * 0.0441% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.45, 4.23, 55.31 ppm): 3 chemical-shift based assignments, quality = 0.207, support = 1.6, residual support = 4.29: T HG3 GLU- 45 - HA ALA 42 7.00 +/- 1.74 35.280% * 60.2321% (0.27 10.00 1.39 4.36) = 59.587% kept T HG2 GLU- 45 - HA ALA 42 7.02 +/- 1.98 36.709% * 37.6238% (0.12 10.00 1.94 4.36) = 38.729% kept HB VAL 40 - HA ALA 42 7.97 +/- 0.30 28.012% * 2.1441% (0.13 1.00 1.00 0.02) = 1.684% kept Distance limit 5.50 A violated in 3 structures by 0.62 A, kept. Peak 1148 (2.22, 4.23, 55.31 ppm): 9 chemical-shift based assignments, quality = 0.289, support = 0.02, residual support = 0.02: HB2 GLU- 50 - HA ALA 42 10.42 +/- 2.61 23.786% * 14.5352% (0.33 0.02 0.02) = 29.835% kept HG3 GLU- 75 - HA ALA 42 14.33 +/- 5.65 19.479% * 13.1520% (0.30 0.02 0.02) = 22.108% kept HG3 GLU- 18 - HA ALA 42 14.08 +/- 2.92 10.436% * 15.1958% (0.34 0.02 0.02) = 13.686% kept HG2 GLU- 56 - HA ALA 42 13.38 +/- 4.53 13.981% * 8.2842% (0.19 0.02 0.02) = 9.995% kept HB3 PRO 52 - HA ALA 42 16.45 +/- 3.43 5.964% * 15.4340% (0.35 0.02 0.02) = 7.943% kept HG3 GLU- 54 - HA ALA 42 15.51 +/- 4.22 10.358% * 6.4733% (0.15 0.02 0.02) = 5.786% kept HA1 GLY 58 - HA ALA 42 17.52 +/- 4.62 6.597% * 8.9145% (0.20 0.02 0.02) = 5.075% kept HG3 GLU- 107 - HA ALA 42 22.56 +/- 4.27 2.995% * 14.8949% (0.34 0.02 0.02) = 3.850% kept HB VAL 80 - HA ALA 42 18.01 +/- 4.63 6.404% * 3.1161% (0.07 0.02 0.02) = 1.722% kept Distance limit 5.50 A violated in 15 structures by 2.38 A, eliminated. Peak unassigned. Peak 1149 (2.05, 0.39, 14.06 ppm): 9 chemical-shift based assignments, quality = 0.721, support = 1.43, residual support = 2.89: HB VAL 62 - QD1 ILE 48 10.27 +/- 5.65 15.543% * 41.9327% (0.78 2.04 6.26) = 38.963% kept HG3 PRO 86 - QD1 ILE 48 9.94 +/- 5.45 18.234% * 26.4570% (0.78 1.29 1.26) = 28.840% kept HB2 GLU- 45 - QD1 ILE 48 5.82 +/- 1.91 17.051% * 16.0730% (0.80 0.77 0.28) = 16.385% kept HB3 GLU- 45 - QD1 ILE 48 5.30 +/- 1.95 23.666% * 9.5643% (0.40 0.92 0.28) = 13.532% kept HB3 PRO 31 - QD1 ILE 48 9.51 +/- 2.47 6.451% * 4.0994% (0.23 0.69 0.14) = 1.581% kept HB2 LYS+ 44 - QD1 ILE 48 8.25 +/- 1.82 7.629% * 1.1428% (0.23 0.19 0.02) = 0.521% kept HB3 GLU- 75 - QD1 ILE 48 10.30 +/- 3.64 7.449% * 0.2959% (0.56 0.02 0.02) = 0.132% kept HG3 ARG+ 53 - QD1 ILE 48 10.50 +/- 2.65 2.815% * 0.1597% (0.30 0.02 0.02) = 0.027% HB3 GLU- 107 - QD1 ILE 48 17.79 +/- 5.05 1.162% * 0.2752% (0.53 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1150 (1.96, 4.28, 55.61 ppm): 5 chemical-shift based assignments, quality = 0.205, support = 0.02, residual support = 0.704: HG3 PRO 31 - HA LEU 90 13.34 +/- 4.82 34.455% * 27.4905% (0.24 0.02 0.02) = 43.767% kept HB2 GLU- 75 - HA LEU 90 15.33 +/- 4.01 25.614% * 19.4369% (0.17 0.02 2.99) = 23.005% kept HB3 LYS+ 55 - HA LEU 90 20.67 +/- 4.22 14.773% * 26.2371% (0.23 0.02 0.02) = 17.910% kept HG3 PRO 104 - HA LEU 90 22.02 +/- 5.22 12.170% * 20.8231% (0.18 0.02 0.02) = 11.710% kept HB2 LYS+ 108 - HA LEU 90 25.61 +/- 7.99 12.987% * 6.0125% (0.05 0.02 0.02) = 3.608% kept Distance limit 5.50 A violated in 18 structures by 5.32 A, eliminated. Peak unassigned. Peak 1151 (1.74, 0.39, 14.04 ppm): 5 chemical-shift based assignments, quality = 0.408, support = 6.02, residual support = 133.0: O T HB ILE 48 - QD1 ILE 48 2.59 +/- 0.45 74.954% * 97.2600% (0.41 10.0 10.00 6.04 133.42) = 99.720% kept HB3 GLU- 50 - QD1 ILE 48 7.04 +/- 1.18 6.376% * 2.0823% (0.73 1.0 1.00 0.24 0.02) = 0.182% kept HB VAL 94 - QD1 ILE 48 10.36 +/- 3.73 13.905% * 0.4910% (0.38 1.0 1.00 0.11 0.02) = 0.093% HB2 ARG+ 84 - QD1 ILE 48 10.48 +/- 3.38 2.893% * 0.0694% (0.29 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 18 - QD1 ILE 48 11.50 +/- 2.89 1.872% * 0.0973% (0.41 1.0 1.00 0.02 0.02) = 0.002% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1152 (1.59, 4.29, 55.42 ppm): 8 chemical-shift based assignments, quality = 0.435, support = 3.04, residual support = 7.05: T HG LEU 17 - HA LEU 90 8.72 +/- 7.96 28.466% * 77.6781% (0.42 10.00 3.15 7.32) = 87.907% kept HB3 LEU 17 - HA LEU 90 9.96 +/- 8.03 17.213% * 12.2870% (0.46 1.00 2.93 7.32) = 8.408% kept HB3 LYS+ 32 - HA LEU 90 15.38 +/- 6.38 8.992% * 5.3491% (0.86 1.00 0.67 0.18) = 1.912% kept HD3 LYS+ 32 - HA LEU 90 15.58 +/- 6.11 9.569% * 4.3860% (0.56 1.00 0.85 0.18) = 1.669% kept HB ILE 19 - HA LEU 90 12.84 +/- 3.58 8.618% * 0.0840% (0.46 1.00 0.02 0.02) = 0.029% HG3 LYS+ 60 - HA LEU 90 19.78 +/- 4.76 7.517% * 0.0903% (0.49 1.00 0.02 0.02) = 0.027% HD3 LYS+ 60 - HA LEU 90 19.41 +/- 5.68 9.472% * 0.0656% (0.36 1.00 0.02 0.02) = 0.025% HD3 LYS+ 81 - HA LEU 90 15.21 +/- 3.16 10.152% * 0.0599% (0.32 1.00 0.02 0.02) = 0.024% Distance limit 4.55 A violated in 7 structures by 3.57 A, kept. Peak 1153 (1.47, 0.39, 14.05 ppm): 3 chemical-shift based assignments, quality = 0.743, support = 3.52, residual support = 10.6: HB3 LEU 67 - QD1 ILE 48 6.77 +/- 3.26 42.429% * 80.5742% (0.80 3.92 12.60) = 82.307% kept QB ALA 70 - QD1 ILE 48 7.42 +/- 3.77 37.898% * 19.3537% (0.46 1.66 1.50) = 17.659% kept HG LEU 90 - QD1 ILE 48 10.77 +/- 4.86 19.673% * 0.0721% (0.14 0.02 0.02) = 0.034% Distance limit 4.47 A violated in 4 structures by 0.75 A, kept. Peak 1154 (1.14, 0.40, 14.02 ppm): 5 chemical-shift based assignments, quality = 0.564, support = 0.758, residual support = 0.42: HG3 LYS+ 32 - QD1 ILE 48 10.89 +/- 3.65 25.617% * 56.0629% (0.58 0.87 0.61) = 67.953% kept QB ALA 33 - QD1 ILE 48 11.65 +/- 2.49 14.274% * 38.6498% (0.58 0.60 0.02) = 26.105% kept QG2 THR 96 - QD1 ILE 48 10.40 +/- 2.85 24.059% * 4.4162% (0.24 0.17 0.02) = 5.027% kept HG3 PRO 59 - QD1 ILE 48 10.69 +/- 4.19 27.232% * 0.6333% (0.29 0.02 0.02) = 0.816% kept QG2 THR 106 - QD1 ILE 48 15.25 +/- 3.80 8.819% * 0.2377% (0.11 0.02 0.02) = 0.099% Distance limit 5.50 A violated in 9 structures by 1.50 A, kept. Peak 1155 (0.95, 0.40, 14.04 ppm): 7 chemical-shift based assignments, quality = 0.702, support = 2.89, residual support = 4.46: QG2 VAL 62 - QD1 ILE 48 8.17 +/- 4.99 27.370% * 42.7369% (0.69 3.85 6.26) = 53.868% kept QG2 ILE 29 - QD1 ILE 48 5.51 +/- 2.73 29.046% * 25.1217% (0.74 2.13 2.84) = 33.603% kept HG12 ILE 29 - QD1 ILE 48 7.76 +/- 2.23 7.316% * 13.9225% (0.67 1.30 2.84) = 4.691% kept HG12 ILE 68 - QD1 ILE 48 8.13 +/- 1.55 11.614% * 5.7236% (0.74 0.48 0.02) = 3.061% kept QD1 LEU 17 - QD1 ILE 48 9.19 +/- 4.07 18.654% * 3.4627% (0.39 0.56 0.11) = 2.975% kept HG3 LYS+ 63 - QD1 ILE 48 10.78 +/- 4.46 4.374% * 8.8980% (0.78 0.71 0.02) = 1.792% kept QG1 VAL 105 - QD1 ILE 48 13.32 +/- 3.55 1.625% * 0.1346% (0.42 0.02 0.02) = 0.010% Distance limit 5.02 A violated in 1 structures by 0.14 A, kept. Peak 1157 (0.84, 4.28, 55.45 ppm): 8 chemical-shift based assignments, quality = 0.407, support = 2.66, residual support = 8.0: T QG1 VAL 94 - HA LEU 90 4.86 +/- 1.98 24.579% * 44.7841% (0.53 10.00 2.20 1.67) = 46.347% kept T QD2 LEU 90 - HA LEU 90 2.83 +/- 0.56 35.268% * 23.1467% (0.28 10.00 3.28 16.44) = 34.372% kept T QD2 LEU 17 - HA LEU 90 8.03 +/- 6.32 13.848% * 30.0197% (0.36 10.00 2.56 7.32) = 17.504% kept QD1 LEU 90 - HA LEU 90 3.43 +/- 0.62 21.730% * 1.9380% (0.13 1.00 3.59 16.44) = 1.773% kept QD1 ILE 29 - HA LEU 90 13.74 +/- 3.89 0.947% * 0.0611% (0.73 1.00 0.02 0.02) = 0.002% QD2 LEU 67 - HA LEU 90 11.17 +/- 3.21 2.895% * 0.0108% (0.13 1.00 0.02 0.02) = 0.001% HB ILE 101 - HA LEU 90 17.99 +/- 4.10 0.284% * 0.0300% (0.36 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HA LEU 90 14.54 +/- 2.94 0.448% * 0.0095% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1158 (0.71, 0.39, 14.05 ppm): 11 chemical-shift based assignments, quality = 0.773, support = 6.54, residual support = 130.0: QG2 ILE 48 - QD1 ILE 48 2.33 +/- 0.59 54.253% * 86.2495% (0.78 6.71 133.42) = 97.253% kept HG LEU 67 - QD1 ILE 48 7.46 +/- 3.46 14.868% * 6.0334% (0.48 0.76 12.60) = 1.864% kept QD1 ILE 68 - QD1 ILE 48 7.19 +/- 1.69 5.626% * 4.1973% (0.48 0.53 0.02) = 0.491% kept HG3 LYS+ 66 - QD1 ILE 48 9.25 +/- 4.07 7.378% * 1.5821% (0.22 0.43 0.02) = 0.243% kept QG2 VAL 94 - QD1 ILE 48 8.25 +/- 2.60 4.979% * 0.9715% (0.12 0.48 0.02) = 0.101% kept HG LEU 74 - QD1 ILE 48 9.70 +/- 3.08 3.137% * 0.2481% (0.76 0.02 0.02) = 0.016% QG2 ILE 101 - QD1 ILE 48 9.76 +/- 3.50 3.169% * 0.2421% (0.74 0.02 0.02) = 0.016% HG2 PRO 59 - QD1 ILE 48 11.17 +/- 3.86 2.947% * 0.1697% (0.52 0.02 0.02) = 0.010% QG2 VAL 40 - QD1 ILE 48 10.16 +/- 1.63 0.885% * 0.2191% (0.67 0.02 0.02) = 0.004% QD1 ILE 19 - QD1 ILE 48 8.97 +/- 1.49 1.548% * 0.0519% (0.16 0.02 0.02) = 0.002% HG12 ILE 19 - QD1 ILE 48 10.16 +/- 1.80 1.211% * 0.0355% (0.11 0.02 0.02) = 0.001% Distance limit 4.36 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): 9 chemical-shift based assignments, quality = 0.565, support = 1.64, residual support = 18.0: HA ILE 100 - QD1 ILE 100 2.69 +/- 0.69 47.755% * 41.6327% (0.61 1.77 20.65) = 71.370% kept HA VAL 99 - QD1 ILE 100 3.83 +/- 0.98 26.331% * 15.8397% (0.31 1.31 11.39) = 14.972% kept HA ILE 101 - QD1 ILE 100 5.52 +/- 0.80 11.556% * 31.4133% (0.59 1.40 12.06) = 13.031% kept HA ALA 103 - QD1 ILE 100 10.28 +/- 1.07 1.279% * 9.2287% (0.72 0.33 0.02) = 0.424% kept HA LYS+ 32 - QD1 ILE 100 8.43 +/- 2.27 7.294% * 0.5438% (0.71 0.02 0.02) = 0.142% kept HA PRO 86 - QD1 ILE 100 15.65 +/- 4.06 1.331% * 0.5110% (0.66 0.02 0.02) = 0.024% HA SER 77 - QD1 ILE 100 13.31 +/- 3.92 2.733% * 0.1638% (0.21 0.02 0.02) = 0.016% HA GLU- 50 - QD1 ILE 100 11.25 +/- 2.46 1.000% * 0.3335% (0.43 0.02 0.02) = 0.012% HA ASN 76 - QD1 ILE 100 13.37 +/- 3.52 0.720% * 0.3335% (0.43 0.02 0.02) = 0.009% Distance limit 5.25 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 12.25 +/- 3.34 100.000% *100.0000% (0.33 0.02 0.02) = 100.000% kept Distance limit 3.86 A violated in 20 structures by 8.38 A, eliminated. Peak unassigned. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.255, support = 2.0, residual support = 12.4: O HN ALA 70 - HA ALA 70 2.48 +/- 0.25 99.202% * 99.8372% (0.25 10.0 2.00 12.43) = 99.999% kept HE1 TRP 51 - HA ALA 70 17.71 +/- 4.19 0.798% * 0.1628% (0.42 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1231 (8.49, 4.22, 53.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1232 (8.38, 4.09, 53.26 ppm): 3 chemical-shift based assignments, quality = 0.369, support = 3.02, residual support = 17.5: O HN GLY 71 - HA ALA 70 3.30 +/- 0.50 95.559% * 99.9129% (0.37 10.0 3.02 17.54) = 99.998% kept HN LYS+ 108 - HA ALA 70 23.66 +/- 5.98 3.015% * 0.0527% (0.19 1.0 0.02 0.02) = 0.002% HN ALA 103 - HA ALA 70 17.61 +/- 4.03 1.426% * 0.0344% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 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): 5 chemical-shift based assignments, quality = 0.564, support = 2.11, residual support = 12.4: O T QB ALA 70 - HA ALA 70 2.14 +/- 0.01 94.417% * 99.8134% (0.56 10.0 10.00 2.11 12.43) = 99.997% kept HB2 LYS+ 72 - HA ALA 70 7.52 +/- 0.93 2.578% * 0.0464% (0.26 1.0 1.00 0.02 1.63) = 0.001% HG3 LYS+ 72 - HA ALA 70 8.22 +/- 0.77 1.917% * 0.0353% (0.20 1.0 1.00 0.02 1.63) = 0.001% HB3 LEU 67 - HA ALA 70 10.41 +/- 1.00 0.927% * 0.0464% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ALA 70 23.92 +/- 5.15 0.161% * 0.0586% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1238 (1.37, 4.23, 53.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1239 (8.25, 4.24, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1240 (4.32, 4.31, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1241 (4.25, 4.24, 52.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1245 (4.08, 4.25, 53.15 ppm): 4 chemical-shift based assignments, quality = 0.133, support = 0.02, residual support = 0.02: HA ALA 70 - HA ALA 91 10.62 +/- 2.57 46.675% * 22.5273% (0.10 0.02 0.02) = 41.754% kept HA LYS+ 63 - HA ALA 91 19.80 +/- 5.22 19.072% * 41.9698% (0.19 0.02 0.02) = 31.787% kept HB2 SER 49 - HA ALA 91 16.76 +/- 5.16 20.669% * 25.9702% (0.12 0.02 0.02) = 21.317% kept HA VAL 105 - HA ALA 91 23.15 +/- 5.93 13.584% * 9.5327% (0.04 0.02 0.02) = 5.142% kept Distance limit 5.50 A violated in 17 structures by 3.98 A, eliminated. Peak unassigned. Peak 1246 (3.95, 4.26, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.27, support = 1.1, residual support = 4.38: HA ALA 93 - HA ALA 91 6.10 +/- 0.52 59.258% * 98.6917% (0.27 1.10 4.40) = 99.531% kept HA LEU 74 - HA ALA 91 10.36 +/- 3.04 26.997% * 0.7237% (0.11 0.02 0.02) = 0.333% kept HB THR 96 - HA ALA 91 11.26 +/- 2.45 13.745% * 0.5847% (0.09 0.02 0.02) = 0.137% kept Distance limit 5.50 A violated in 0 structures by 0.40 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): 8 chemical-shift based assignments, quality = 0.16, support = 1.95, residual support = 13.7: O T QB ALA 37 - HA ALA 37 2.13 +/- 0.01 87.736% * 87.5978% (0.16 10.0 10.00 1.94 13.78) = 98.886% kept QG2 THR 38 - HA ALA 37 5.06 +/- 0.72 8.330% * 10.3313% (0.16 1.0 1.00 2.36 7.67) = 1.107% kept QB ALA 42 - HA ALA 37 8.57 +/- 1.25 2.135% * 0.0753% (0.14 1.0 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 108 - HA ALA 37 25.21 +/- 5.57 0.094% * 1.4636% (0.27 1.0 10.00 0.02 0.02) = 0.002% HG LEU 90 - HA ALA 37 20.02 +/- 5.35 0.680% * 0.1124% (0.20 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HA ALA 37 14.18 +/- 2.32 0.514% * 0.1464% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - HA ALA 37 20.70 +/- 4.93 0.366% * 0.1239% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 55 - HA ALA 37 21.66 +/- 4.41 0.145% * 0.1493% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.11, 4.38, 52.53 ppm): 6 chemical-shift based assignments, quality = 0.183, support = 0.134, residual support = 0.02: T QG2 THR 96 - HA ALA 37 11.31 +/- 3.70 20.553% * 56.1255% (0.22 10.00 0.13 0.02) = 62.893% kept T QG2 THR 95 - HA ALA 37 12.10 +/- 4.27 21.598% * 22.9539% (0.06 10.00 0.19 0.02) = 27.029% kept T QG2 THR 61 - HA ALA 37 17.26 +/- 4.11 10.887% * 12.0002% (0.30 10.00 0.02 0.02) = 7.123% kept T QG2 THR 79 - HA ALA 37 19.17 +/- 4.28 4.995% * 8.3166% (0.21 10.00 0.02 0.02) = 2.265% kept QB ALA 33 - HA ALA 37 9.00 +/- 1.45 28.960% * 0.3019% (0.08 1.00 0.02 0.02) = 0.477% kept HG3 LYS+ 32 - HA ALA 37 12.34 +/- 2.37 13.009% * 0.3019% (0.08 1.00 0.02 0.02) = 0.214% kept Distance limit 5.50 A violated in 13 structures by 1.88 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.172, support = 0.02, residual support = 0.02: QE TYR 83 - QD1 ILE 101 9.79 +/- 3.62 58.903% * 53.3284% (0.18 0.02 0.02) = 62.088% kept HZ3 TRP 51 - QD1 ILE 101 12.63 +/- 2.92 41.097% * 46.6716% (0.16 0.02 0.02) = 37.912% kept Distance limit 5.50 A violated in 14 structures by 2.83 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1262 (4.94, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.124, support = 2.58, residual support = 23.7: HA GLN 102 - QD1 ILE 101 5.01 +/- 0.72 58.306% * 67.3368% (0.11 2.99 29.26) = 80.858% kept HA HIS+ 98 - QD1 ILE 101 6.78 +/- 0.96 30.171% * 29.6606% (0.16 0.92 0.28) = 18.430% kept HA ALA 33 - QD1 ILE 101 11.31 +/- 2.96 11.523% * 3.0027% (0.11 0.13 0.02) = 0.713% kept Distance limit 5.29 A violated in 0 structures by 0.01 A, kept. Peak 1268 (4.21, 0.55, 10.94 ppm): 8 chemical-shift based assignments, quality = 0.116, support = 1.22, residual support = 1.29: T HA VAL 73 - QD1 ILE 101 9.71 +/- 3.76 18.094% * 52.2492% (0.06 10.00 1.38 1.75) = 58.008% kept HB3 SER 49 - QD1 ILE 101 11.43 +/- 4.37 15.253% * 16.5696% (0.27 1.00 1.00 0.36) = 15.508% kept HA GLU- 18 - QD1 ILE 101 8.82 +/- 3.41 20.413% * 10.7816% (0.14 1.00 1.26 1.49) = 13.504% kept HA GLU- 64 - QD1 ILE 101 11.50 +/- 5.17 13.170% * 7.2779% (0.16 1.00 0.72 0.02) = 5.881% kept HA SER 49 - QD1 ILE 101 12.10 +/- 3.88 10.861% * 7.7881% (0.13 1.00 0.99 0.36) = 5.190% kept HA ASP- 82 - QD1 ILE 101 14.33 +/- 3.79 4.423% * 3.4686% (0.25 1.00 0.23 0.02) = 0.941% kept HA GLU- 54 - QD1 ILE 101 14.57 +/- 3.75 8.227% * 1.5587% (0.11 1.00 0.24 0.02) = 0.787% kept HA ALA 42 - QD1 ILE 101 12.88 +/- 3.37 9.559% * 0.3063% (0.25 1.00 0.02 0.02) = 0.180% kept Distance limit 5.50 A violated in 3 structures by 0.68 A, kept. Not enough quality. Peak unassigned. Peak 1271 (2.07, 0.55, 10.97 ppm): 6 chemical-shift based assignments, quality = 0.334, support = 2.95, residual support = 7.18: HB3 GLU- 75 - QD1 ILE 101 9.38 +/- 5.05 29.614% * 81.8690% (0.34 3.18 7.87) = 91.241% kept HG3 ARG+ 53 - QD1 ILE 101 13.72 +/- 3.47 12.027% * 14.9771% (0.38 0.52 0.02) = 6.779% kept HG3 PRO 86 - QD1 ILE 101 15.10 +/- 5.56 17.419% * 2.5724% (0.08 0.40 0.02) = 1.686% kept HB2 LEU 43 - QD1 ILE 101 9.31 +/- 2.45 18.892% * 0.1960% (0.13 0.02 0.02) = 0.139% kept HB2 GLU- 45 - QD1 ILE 101 12.10 +/- 3.28 9.855% * 0.2576% (0.17 0.02 0.02) = 0.096% HB VAL 62 - QD1 ILE 101 13.40 +/- 4.71 12.194% * 0.1279% (0.08 0.02 0.02) = 0.059% Distance limit 5.50 A violated in 6 structures by 1.00 A, kept. Peak 1272 (1.63, 0.55, 10.95 ppm): 10 chemical-shift based assignments, quality = 0.315, support = 3.43, residual support = 38.3: O T HG12 ILE 101 - QD1 ILE 101 2.14 +/- 0.02 67.657% * 86.8955% (0.31 10.0 10.00 3.45 38.65) = 98.626% kept HB ILE 100 - QD1 ILE 101 4.73 +/- 0.51 7.032% * 10.1271% (0.31 1.0 1.00 2.33 12.06) = 1.195% kept HB2 LEU 67 - QD1 ILE 101 8.48 +/- 3.36 3.873% * 2.5067% (0.31 1.0 1.00 0.58 0.02) = 0.163% kept HB3 ARG+ 22 - QD1 ILE 101 10.11 +/- 3.37 12.959% * 0.0447% (0.16 1.0 1.00 0.02 0.02) = 0.010% T HG3 ARG+ 84 - QD1 ILE 101 13.46 +/- 3.49 0.540% * 0.2045% (0.07 1.0 10.00 0.02 0.02) = 0.002% HG LEU 23 - QD1 ILE 101 11.59 +/- 2.97 1.002% * 0.0900% (0.33 1.0 1.00 0.02 0.02) = 0.002% HB3 MET 97 - QD1 ILE 101 7.86 +/- 1.39 2.205% * 0.0378% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QD1 ILE 101 14.24 +/- 4.66 1.152% * 0.0631% (0.23 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - QD1 ILE 101 11.88 +/- 3.51 2.492% * 0.0124% (0.05 1.0 1.00 0.02 0.53) = 0.001% HB3 LEU 17 - QD1 ILE 101 11.24 +/- 3.02 1.090% * 0.0182% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.27, 0.55, 10.96 ppm): 5 chemical-shift based assignments, quality = 0.264, support = 2.03, residual support = 2.98: HB3 LEU 74 - QD1 ILE 101 8.43 +/- 5.14 35.802% * 67.3652% (0.24 2.41 3.68) = 77.699% kept HG2 LYS+ 32 - QD1 ILE 101 10.85 +/- 3.15 21.817% * 30.7353% (0.37 0.71 0.53) = 21.602% kept HB2 LYS+ 55 - QD1 ILE 101 12.48 +/- 4.24 14.803% * 1.0440% (0.11 0.08 0.02) = 0.498% kept HG2 LYS+ 81 - QD1 ILE 101 16.62 +/- 3.85 4.345% * 0.7221% (0.31 0.02 0.02) = 0.101% kept QG2 THR 46 - QD1 ILE 101 10.31 +/- 2.48 23.234% * 0.1334% (0.06 0.02 0.02) = 0.100% Distance limit 5.08 A violated in 8 structures by 1.77 A, kept. Peak 1274 (1.00, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.317, support = 1.23, residual support = 3.1: T QG1 VAL 99 - QD1 ILE 101 2.68 +/- 0.58 80.054% * 89.5674% (0.32 10.00 1.22 2.97) = 98.310% kept HG13 ILE 100 - QD1 ILE 101 5.55 +/- 0.61 13.228% * 8.1659% (0.20 1.00 1.80 12.06) = 1.481% kept HG2 LYS+ 20 - QD1 ILE 101 6.99 +/- 1.48 6.718% * 2.2667% (0.31 1.00 0.31 0.02) = 0.209% kept Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1275 (0.72, 0.55, 10.95 ppm): 8 chemical-shift based assignments, quality = 0.251, support = 2.72, residual support = 30.3: QG2 ILE 101 - QD1 ILE 101 2.82 +/- 0.56 37.729% * 51.2574% (0.25 3.26 38.65) = 76.278% kept HG LEU 74 - QD1 ILE 101 8.44 +/- 4.79 12.864% * 26.8174% (0.32 1.30 3.68) = 13.607% kept HG3 LYS+ 66 - QD1 ILE 101 8.29 +/- 5.53 15.001% * 8.0769% (0.14 0.87 5.66) = 4.779% kept QD1 ILE 68 - QD1 ILE 101 6.89 +/- 2.19 10.704% * 7.0386% (0.26 0.43 0.02) = 2.972% kept QG2 ILE 48 - QD1 ILE 101 10.20 +/- 3.48 9.974% * 3.8337% (0.28 0.21 0.02) = 1.508% kept HG LEU 67 - QD1 ILE 101 8.58 +/- 3.89 8.586% * 2.3937% (0.13 0.28 0.02) = 0.811% kept HG2 PRO 59 - QD1 ILE 101 13.53 +/- 5.50 4.202% * 0.1847% (0.14 0.02 2.42) = 0.031% QG2 VAL 40 - QD1 ILE 101 10.90 +/- 2.86 0.940% * 0.3976% (0.31 0.02 0.02) = 0.015% Distance limit 4.19 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): 6 chemical-shift based assignments, quality = 0.0965, support = 0.02, residual support = 0.02: HA THR 95 - HD2 PRO 86 15.45 +/- 3.33 13.716% * 41.1452% (0.17 0.02 0.02) = 38.085% kept HA ILE 19 - HD2 PRO 86 15.21 +/- 3.29 13.915% * 19.3280% (0.08 0.02 0.02) = 18.150% kept HA SER 69 - HD2 PRO 86 12.68 +/- 3.62 22.528% * 9.9233% (0.04 0.02 0.02) = 15.086% kept HA THR 95 - HD3 PRO 86 15.64 +/- 3.33 12.275% * 17.3026% (0.07 0.02 0.02) = 14.334% kept HA ILE 19 - HD3 PRO 86 15.40 +/- 3.54 14.108% * 8.1279% (0.03 0.02 0.02) = 7.738% kept HA SER 69 - HD3 PRO 86 12.64 +/- 3.79 23.459% * 4.1730% (0.02 0.02 0.02) = 6.607% kept Distance limit 4.64 A violated in 20 structures by 4.84 A, eliminated. Peak unassigned. Peak 1285 (3.86, 3.88, 51.10 ppm): 2 diagonal assignments: 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): 24 chemical-shift based assignments, quality = 0.223, support = 5.05, residual support = 36.5: O HG3 PRO 86 - HD2 PRO 86 2.47 +/- 0.27 42.264% * 72.9677% (0.26 10.0 1.00 4.90 36.55) = 77.898% kept O T HG3 PRO 86 - HD3 PRO 86 2.71 +/- 0.27 33.597% * 26.0174% (0.09 10.0 10.00 5.61 36.55) = 22.079% kept T HB2 GLU- 45 - HD3 PRO 86 13.44 +/- 5.22 1.314% * 0.1997% (0.07 1.0 10.00 0.02 0.02) = 0.007% T HB3 GLU- 45 - HD3 PRO 86 13.21 +/- 5.42 1.105% * 0.2297% (0.08 1.0 10.00 0.02 0.02) = 0.006% HG2 GLU- 64 - HD3 PRO 86 18.79 +/- 6.94 9.868% * 0.0069% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 45 - HD2 PRO 86 13.41 +/- 5.55 0.879% * 0.0644% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 45 - HD2 PRO 86 13.65 +/- 5.37 0.827% * 0.0560% (0.20 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HD2 PRO 86 18.92 +/- 6.94 2.304% * 0.0192% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB VAL 62 - HD2 PRO 86 18.78 +/- 6.66 0.448% * 0.0730% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD2 PRO 86 23.54 +/- 8.57 0.423% * 0.0730% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HD2 PRO 86 14.42 +/- 3.33 0.484% * 0.0464% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD3 PRO 86 23.65 +/- 8.41 0.784% * 0.0260% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HD2 PRO 86 14.82 +/- 3.16 0.313% * 0.0468% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 86 15.55 +/- 4.17 0.298% * 0.0468% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 86 15.49 +/- 4.46 0.886% * 0.0153% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 86 18.75 +/- 6.51 0.420% * 0.0260% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 86 15.68 +/- 4.64 1.550% * 0.0054% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 14.29 +/- 3.40 0.460% * 0.0165% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 86 15.04 +/- 3.52 0.361% * 0.0167% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD2 PRO 86 21.18 +/- 8.11 0.484% * 0.0119% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 86 15.43 +/- 4.04 0.343% * 0.0167% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD3 PRO 86 21.27 +/- 7.97 0.321% * 0.0042% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 86 19.91 +/- 5.68 0.124% * 0.0104% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD3 PRO 86 19.72 +/- 5.66 0.142% * 0.0037% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1287 (4.85, 3.83, 51.08 ppm): 3 chemical-shift based assignments, quality = 0.0526, support = 0.02, residual support = 0.02: HA THR 95 - HD3 PRO 86 15.64 +/- 3.33 25.591% * 58.4478% (0.08 0.02 0.02) = 51.285% kept HA ILE 19 - HD3 PRO 86 15.40 +/- 3.54 27.838% * 27.4559% (0.04 0.02 0.02) = 26.206% kept HA SER 69 - HD3 PRO 86 12.64 +/- 3.79 46.571% * 14.0963% (0.02 0.02 0.02) = 22.509% kept Distance limit 4.58 A violated in 20 structures by 6.09 A, eliminated. Peak unassigned. Peak 1288 (4.60, 3.80, 50.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1296 (3.82, 3.81, 50.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1297 (3.80, 3.62, 50.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1300 (3.63, 3.80, 50.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1301 (3.63, 3.62, 50.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 8 chemical-shift based assignments, quality = 0.153, support = 5.28, residual support = 36.5: O T HB3 PRO 86 - HD2 PRO 86 3.81 +/- 0.25 22.841% * 49.1268% (0.21 10.0 10.00 4.32 36.55) = 52.257% kept O T HB2 PRO 86 - HD2 PRO 86 3.98 +/- 0.13 19.188% * 30.3988% (0.13 10.0 10.00 6.52 36.55) = 27.164% kept O T HB3 PRO 86 - HD3 PRO 86 3.76 +/- 0.25 23.320% * 12.5932% (0.05 10.0 10.00 5.83 36.55) = 13.676% kept O T HB2 PRO 86 - HD3 PRO 86 4.00 +/- 0.13 18.979% * 7.7924% (0.03 10.0 10.00 6.56 36.55) = 6.887% kept HG3 GLU- 64 - HD2 PRO 86 18.94 +/- 7.06 4.380% * 0.0463% (0.20 1.0 1.00 0.02 0.02) = 0.009% HG3 GLU- 64 - HD3 PRO 86 18.82 +/- 6.93 8.438% * 0.0119% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB2 TYR 83 - HD2 PRO 86 9.86 +/- 0.71 1.336% * 0.0244% (0.10 1.0 1.00 0.02 0.02) = 0.002% HB2 TYR 83 - HD3 PRO 86 9.74 +/- 0.90 1.518% * 0.0063% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.30, 3.82, 51.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1312 (2.02, 3.81, 50.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1313 (1.99, 3.62, 50.80 ppm): 9 chemical-shift based assignments, quality = 0.0813, support = 2.43, residual support = 24.8: O HG3 PRO 104 - HD2 PRO 104 2.59 +/- 0.29 71.622% * 83.9523% (0.08 10.0 2.44 25.30) = 96.957% kept HB VAL 105 - HD2 PRO 104 5.85 +/- 1.57 12.211% * 15.3210% (0.14 1.0 2.12 7.76) = 3.017% kept HG2 PRO 86 - HD2 PRO 104 20.94 +/- 7.52 2.318% * 0.1709% (0.16 1.0 0.02 0.02) = 0.006% HB2 LYS+ 108 - HD2 PRO 104 11.69 +/- 3.12 1.869% * 0.1940% (0.18 1.0 0.02 0.02) = 0.006% HB2 GLU- 18 - HD2 PRO 104 16.61 +/- 5.60 2.640% * 0.1266% (0.12 1.0 0.02 0.02) = 0.005% HB3 GLU- 75 - HD2 PRO 104 14.01 +/- 6.93 6.553% * 0.0478% (0.05 1.0 0.02 0.83) = 0.005% HG2 GLU- 64 - HD2 PRO 104 16.01 +/- 6.63 1.883% * 0.1089% (0.10 1.0 0.02 0.02) = 0.003% HB3 PRO 31 - HD2 PRO 104 16.32 +/- 3.73 0.556% * 0.0392% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 104 18.18 +/- 3.61 0.347% * 0.0392% (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 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): 5 chemical-shift based assignments, quality = 0.356, support = 2.66, residual support = 25.7: O HG3 PRO 31 - HD3 PRO 31 2.53 +/- 0.28 91.511% * 99.7459% (0.36 10.0 2.66 25.68) = 99.993% kept HB3 LYS+ 55 - HD3 PRO 31 13.54 +/- 4.02 3.092% * 0.0956% (0.34 1.0 0.02 0.02) = 0.003% HB2 GLU- 75 - HD3 PRO 31 12.70 +/- 4.23 3.052% * 0.0724% (0.26 1.0 0.02 0.02) = 0.002% HG3 PRO 104 - HD3 PRO 31 17.22 +/- 4.23 1.454% * 0.0676% (0.24 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HD3 PRO 31 19.45 +/- 6.14 0.892% * 0.0184% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.78, 3.58, 50.95 ppm): 16 chemical-shift based assignments, quality = 0.39, support = 2.53, residual support = 25.6: O HG2 PRO 31 - HD2 PRO 31 2.54 +/- 0.29 63.146% * 97.5281% (0.39 10.0 2.54 25.68) = 99.606% kept HB3 GLU- 18 - HD2 PRO 31 8.75 +/- 2.71 14.577% * 1.5938% (0.06 1.0 2.11 1.97) = 0.376% kept HB3 LYS+ 108 - HD2 PRO 104 12.14 +/- 3.14 2.616% * 0.0879% (0.35 1.0 0.02 0.02) = 0.004% HB2 ARG+ 84 - HD2 PRO 104 19.24 +/- 5.68 7.977% * 0.0287% (0.12 1.0 0.02 0.02) = 0.004% HB3 LYS+ 44 - HD2 PRO 31 11.10 +/- 2.21 2.320% * 0.0593% (0.24 1.0 0.02 0.21) = 0.002% HB3 ARG+ 53 - HD2 PRO 31 13.74 +/- 3.09 1.402% * 0.0747% (0.30 1.0 0.02 0.02) = 0.002% HG2 PRO 31 - HD2 PRO 104 16.13 +/- 3.55 0.755% * 0.1147% (0.46 1.0 0.02 0.02) = 0.001% HB3 LYS+ 63 - HD2 PRO 104 17.58 +/- 6.52 0.734% * 0.1088% (0.44 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HD2 PRO 104 16.97 +/- 6.20 0.636% * 0.0879% (0.35 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HD2 PRO 31 19.60 +/- 6.35 0.743% * 0.0747% (0.30 1.0 0.02 0.02) = 0.001% HB3 LYS+ 63 - HD2 PRO 31 16.44 +/- 3.52 0.442% * 0.0925% (0.37 1.0 0.02 0.02) = 0.001% HB VAL 94 - HD2 PRO 31 11.72 +/- 3.68 2.023% * 0.0171% (0.07 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HD2 PRO 31 14.81 +/- 4.37 0.910% * 0.0244% (0.10 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HD2 PRO 104 17.34 +/- 5.69 1.193% * 0.0177% (0.07 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD2 PRO 104 18.59 +/- 3.88 0.297% * 0.0697% (0.28 1.0 0.02 0.02) = 0.000% HB VAL 94 - HD2 PRO 104 20.33 +/- 3.88 0.229% * 0.0201% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1317 (1.78, 3.46, 50.99 ppm): 8 chemical-shift based assignments, quality = 0.43, support = 4.09, residual support = 25.5: O T HG2 PRO 31 - HD3 PRO 31 2.65 +/- 0.29 76.708% * 95.5154% (0.43 10.0 10.00 4.10 25.68) = 99.287% kept HB3 GLU- 18 - HD3 PRO 31 8.62 +/- 2.45 12.640% * 4.1123% (0.17 1.0 1.00 2.19 1.97) = 0.704% kept HB3 ARG+ 53 - HD3 PRO 31 13.95 +/- 2.80 1.979% * 0.1063% (0.48 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 108 - HD3 PRO 31 19.73 +/- 6.58 2.449% * 0.0536% (0.24 1.0 1.00 0.02 0.02) = 0.002% HB VAL 94 - HD3 PRO 31 11.94 +/- 3.59 2.545% * 0.0413% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HD3 PRO 31 11.26 +/- 2.32 1.858% * 0.0376% (0.17 1.0 1.00 0.02 0.21) = 0.001% HB3 LYS+ 63 - HD3 PRO 31 16.46 +/- 3.38 0.786% * 0.0800% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB2 ARG+ 84 - HD3 PRO 31 15.19 +/- 4.41 1.036% * 0.0536% (0.24 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1320 (4.55, 3.75, 50.58 ppm): 4 chemical-shift based assignments, quality = 0.69, support = 0.02, residual support = 0.02: HA LEU 17 - HD3 PRO 104 17.00 +/- 5.50 33.004% * 36.2339% (0.81 0.02 0.02) = 45.712% kept HA THR 79 - HD3 PRO 104 18.98 +/- 7.52 19.894% * 35.9931% (0.81 0.02 0.02) = 27.371% kept HA LYS+ 78 - HD3 PRO 104 17.96 +/- 8.18 30.158% * 17.6762% (0.40 0.02 0.02) = 20.377% kept HA LYS+ 72 - HD3 PRO 104 18.52 +/- 4.26 16.944% * 10.0968% (0.23 0.02 0.02) = 6.540% kept Distance limit 4.89 A violated in 19 structures by 6.86 A, eliminated. Peak unassigned. Peak 1321 (4.57, 3.61, 50.61 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 0.02, residual support = 0.02: HA LYS+ 72 - HD2 PRO 104 18.43 +/- 4.26 16.211% * 46.1395% (0.34 0.02 0.02) = 33.400% kept HA ASP- 25 - HD2 PRO 104 19.65 +/- 5.30 25.325% * 20.7318% (0.15 0.02 0.02) = 23.445% kept HA THR 79 - HD2 PRO 104 18.74 +/- 7.70 27.968% * 17.3552% (0.13 0.02 0.02) = 21.675% kept HA LEU 17 - HD2 PRO 104 16.94 +/- 5.46 30.496% * 15.7736% (0.12 0.02 0.02) = 21.480% kept Distance limit 4.58 A violated in 20 structures by 7.19 A, eliminated. Peak unassigned. Peak 1325 (3.62, 3.75, 50.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1326 (1.96, 3.75, 50.63 ppm): 5 chemical-shift based assignments, quality = 0.529, support = 3.37, residual support = 25.3: O HG3 PRO 104 - HD3 PRO 104 2.60 +/- 0.30 90.117% * 99.5784% (0.53 10.0 3.37 25.30) = 99.989% kept HB3 LYS+ 55 - HD3 PRO 104 15.48 +/- 6.83 3.010% * 0.1408% (0.75 1.0 0.02 0.02) = 0.005% HB2 GLU- 75 - HD3 PRO 104 14.75 +/- 6.98 2.717% * 0.1067% (0.57 1.0 0.02 0.83) = 0.003% HG3 PRO 31 - HD3 PRO 104 16.02 +/- 3.53 1.042% * 0.1469% (0.78 1.0 0.02 0.02) = 0.002% HB2 LYS+ 108 - HD3 PRO 104 11.99 +/- 3.07 3.115% * 0.0271% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.31, 3.75, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.54, support = 2.38, residual support = 9.12: T QB ALA 103 - HD3 PRO 104 2.81 +/- 0.93 86.532% * 99.8215% (0.54 10.00 2.38 9.12) = 99.991% kept HB2 LYS+ 55 - HD3 PRO 104 15.70 +/- 7.11 8.614% * 0.0579% (0.31 1.00 0.02 0.02) = 0.006% QG2 THR 46 - HD3 PRO 104 14.36 +/- 3.99 2.117% * 0.0936% (0.51 1.00 0.02 0.02) = 0.002% HB2 LEU 17 - HD3 PRO 104 17.86 +/- 5.79 2.737% * 0.0270% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1328 (1.32, 3.60, 50.59 ppm): 4 chemical-shift based assignments, quality = 0.314, support = 2.18, residual support = 9.12: T QB ALA 103 - HD2 PRO 104 2.84 +/- 0.73 92.373% * 99.8181% (0.31 10.00 2.18 9.12) = 99.995% kept QG2 THR 46 - HD2 PRO 104 14.42 +/- 3.81 2.458% * 0.0932% (0.29 1.00 0.02 0.02) = 0.002% HB2 LYS+ 55 - HD2 PRO 104 16.13 +/- 6.51 2.997% * 0.0561% (0.18 1.00 0.02 0.02) = 0.002% HB2 LEU 17 - HD2 PRO 104 17.83 +/- 5.69 2.171% * 0.0326% (0.10 1.00 0.02 0.02) = 0.001% Distance limit 5.39 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): 3 chemical-shift based assignments, quality = 0.346, support = 0.02, residual support = 0.02: HA GLU- 45 - HD3 PRO 59 14.08 +/- 3.38 48.343% * 35.9229% (0.36 0.02 0.02) = 50.920% kept HB3 SER 41 - HD3 PRO 59 18.59 +/- 6.06 28.956% * 35.0554% (0.35 0.02 0.02) = 29.763% kept HA2 GLY 92 - HD3 PRO 59 23.31 +/- 5.89 22.701% * 29.0216% (0.29 0.02 0.02) = 19.317% kept Distance limit 5.50 A violated in 18 structures by 6.88 A, eliminated. Peak unassigned. Peak 1360 (2.99, 2.99, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1361 (4.99, 4.29, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1363 (1.46, 1.47, 46.81 ppm): 1 diagonal assignment: HB3 LEU 67 - HB3 LEU 67 (0.34) 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): 1 chemical-shift based assignment, quality = 0.108, support = 4.65, residual support = 47.3: HB ILE 68 - HB3 LEU 67 5.01 +/- 0.80 100.000% *100.0000% (0.11 4.65 47.29) = 100.000% kept Distance limit 5.39 A violated in 0 structures by 0.14 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): 6 chemical-shift based assignments, quality = 0.393, support = 4.15, residual support = 50.9: O QD2 LEU 67 - HB3 LEU 67 2.61 +/- 0.45 62.004% * 98.4966% (0.39 10.0 4.16 51.03) = 99.689% kept QD1 ILE 100 - HB3 LEU 67 7.99 +/- 3.28 14.472% * 1.2364% (0.42 1.0 0.24 1.06) = 0.292% kept QD2 LEU 17 - HB3 LEU 67 9.32 +/- 2.89 13.465% * 0.0553% (0.22 1.0 0.02 0.19) = 0.012% QG1 VAL 94 - HB3 LEU 67 9.12 +/- 2.89 7.930% * 0.0316% (0.13 1.0 0.02 0.02) = 0.004% QB ALA 93 - HB3 LEU 67 12.53 +/- 2.40 0.990% * 0.1113% (0.44 1.0 0.02 0.02) = 0.002% QD2 LEU 90 - HB3 LEU 67 13.23 +/- 2.81 1.138% * 0.0689% (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 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): 6 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 13.3: O T HA2 GLY 71 - HA1 GLY 71 1.75 +/- 0.00 98.424% * 99.7371% (0.68 10.0 10.00 2.00 13.26) = 99.999% kept HA VAL 87 - HA1 GLY 71 13.80 +/- 4.28 0.625% * 0.0647% (0.44 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HA1 GLY 71 20.50 +/- 5.41 0.346% * 0.0923% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HA1 GLY 71 14.14 +/- 3.17 0.390% * 0.0198% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA1 GLY 71 23.28 +/- 5.00 0.124% * 0.0375% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HA1 GLY 71 20.93 +/- 4.05 0.091% * 0.0487% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1372 (3.46, 4.14, 45.61 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 13.3: O T HA1 GLY 71 - HA2 GLY 71 1.75 +/- 0.00 90.932% * 99.6571% (0.68 10.0 10.00 2.00 13.26) = 99.995% kept HA VAL 40 - HA2 GLY 71 12.75 +/- 4.11 2.367% * 0.0928% (0.63 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 31 - HA2 GLY 71 11.31 +/- 2.99 0.802% * 0.0986% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HA2 GLY 71 13.78 +/- 5.01 3.345% * 0.0224% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 30 - HA2 GLY 71 12.17 +/- 4.02 1.550% * 0.0176% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HA2 GLY 71 13.50 +/- 2.59 0.337% * 0.0805% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA VAL 62 - HA2 GLY 71 18.58 +/- 5.17 0.667% * 0.0310% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.68 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 = 6.06, residual support = 65.8: O HN LEU 17 - HB2 LEU 17 3.37 +/- 0.32 87.731% * 99.9352% (0.33 10.0 6.06 65.85) = 99.991% kept HN MET 97 - HB2 LEU 17 9.96 +/- 3.88 12.269% * 0.0648% (0.21 1.0 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.46, 3.98, 45.56 ppm): 5 chemical-shift based assignments, quality = 0.403, support = 2.6, residual support = 10.3: O HN GLY 92 - HA1 GLY 92 2.44 +/- 0.27 89.335% * 99.7397% (0.40 10.0 2.60 10.27) = 99.988% kept HN GLU- 107 - HA1 GLY 92 25.75 +/- 8.10 7.249% * 0.1140% (0.46 1.0 0.02 0.02) = 0.009% HN LEU 74 - HA1 GLY 92 11.26 +/- 2.73 1.707% * 0.0835% (0.34 1.0 0.02 0.02) = 0.002% HN GLU- 18 - HA1 GLY 92 12.90 +/- 4.95 1.483% * 0.0473% (0.19 1.0 0.02 0.02) = 0.001% HN ARG+ 53 - HA1 GLY 92 23.65 +/- 4.37 0.227% * 0.0156% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.39, 4.13, 45.59 ppm): 3 chemical-shift based assignments, quality = 0.296, support = 3.15, residual support = 13.3: O HN GLY 71 - HA2 GLY 71 2.72 +/- 0.25 98.664% * 99.9265% (0.30 10.0 3.15 13.26) = 99.999% kept HN LYS+ 108 - HA2 GLY 71 23.87 +/- 6.35 0.884% * 0.0457% (0.14 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA2 GLY 71 18.19 +/- 3.24 0.452% * 0.0278% (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 1378 (8.38, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 3.15, residual support = 13.3: O HN GLY 71 - HA1 GLY 71 2.58 +/- 0.26 99.193% * 99.9166% (0.30 10.0 3.15 13.26) = 100.000% kept HN LYS+ 108 - HA1 GLY 71 23.61 +/- 5.89 0.360% * 0.0508% (0.15 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA1 GLY 71 17.84 +/- 2.84 0.447% * 0.0326% (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 1379 (8.30, 2.39, 45.43 ppm): 5 chemical-shift based assignments, quality = 0.348, support = 3.69, residual support = 37.5: O HN ASP- 28 - HB3 ASP- 28 3.59 +/- 0.31 84.296% * 98.9732% (0.35 10.0 3.70 37.54) = 99.940% kept HN VAL 99 - HB3 ASP- 28 11.11 +/- 2.41 5.259% * 0.8019% (0.45 1.0 0.12 0.02) = 0.051% HN ALA 91 - HB3 ASP- 28 16.09 +/- 3.92 3.249% * 0.1363% (0.48 1.0 0.02 0.02) = 0.005% HN ASN 76 - HB3 ASP- 28 15.30 +/- 4.80 3.970% * 0.0421% (0.15 1.0 0.02 0.02) = 0.002% HN ASN 89 - HB3 ASP- 28 16.33 +/- 4.50 3.226% * 0.0465% (0.16 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): 6 chemical-shift based assignments, quality = 0.353, support = 2.88, residual support = 5.75: O HN GLY 26 - HA2 GLY 26 2.58 +/- 0.26 50.404% * 49.0320% (0.35 10.0 2.90 5.75) = 50.936% kept O HN GLY 26 - HA1 GLY 26 2.64 +/- 0.22 46.938% * 50.7151% (0.36 10.0 2.85 5.75) = 49.061% kept HN SER 41 - HA2 GLY 26 15.03 +/- 4.58 1.251% * 0.0332% (0.23 1.0 0.02 0.02) = 0.001% HN SER 77 - HA2 GLY 26 18.10 +/- 5.69 0.354% * 0.0911% (0.64 1.0 0.02 0.02) = 0.001% HN SER 77 - HA1 GLY 26 18.53 +/- 5.99 0.324% * 0.0943% (0.67 1.0 0.02 0.02) = 0.001% HN SER 41 - HA1 GLY 26 15.65 +/- 4.95 0.728% * 0.0343% (0.24 1.0 0.02 0.02) = 0.001% 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 = 3.74, residual support = 37.5: O T HA ASP- 28 - HB3 ASP- 28 2.73 +/- 0.21 100.000% *100.0000% (0.32 10.0 10.00 3.74 37.54) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1383 (5.98, 2.13, 45.42 ppm): 1 chemical-shift based assignment, quality = 0.393, support = 3.0, residual support = 37.5: O T HA ASP- 28 - HB2 ASP- 28 2.42 +/- 0.27 100.000% *100.0000% (0.39 10.0 10.00 3.00 37.54) = 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): 4 chemical-shift based assignments, quality = 0.539, support = 5.57, residual support = 65.8: O HA LEU 17 - HB2 LEU 17 2.72 +/- 0.23 89.471% * 99.8043% (0.54 10.0 5.57 65.85) = 99.992% kept HA LYS+ 72 - HB2 LEU 17 10.33 +/- 4.68 9.330% * 0.0698% (0.38 1.0 0.02 0.02) = 0.007% HA THR 79 - HB2 LEU 17 18.03 +/- 3.72 0.457% * 0.1032% (0.56 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HB2 LEU 17 17.99 +/- 4.25 0.742% * 0.0228% (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): 2 chemical-shift based assignments, quality = 0.74, support = 0.02, residual support = 0.02: HA LYS+ 44 - HA2 GLY 26 10.16 +/- 4.85 53.594% * 50.8437% (0.75 0.02 0.02) = 54.432% kept HA LYS+ 44 - HA1 GLY 26 10.77 +/- 5.34 46.406% * 49.1563% (0.73 0.02 0.02) = 45.568% kept Distance limit 4.84 A violated in 15 structures by 4.60 A, eliminated. Peak unassigned. Peak 1390 (3.47, 3.46, 45.57 ppm): 1 diagonal assignment: HA1 GLY 71 - HA1 GLY 71 (0.53) kept Peak 1391 (2.38, 2.38, 45.42 ppm): 1 diagonal assignment: HB3 ASP- 28 - HB3 ASP- 28 (0.39) kept Peak 1392 (2.38, 2.13, 45.42 ppm): 2 chemical-shift based assignments, quality = 0.383, support = 3.74, residual support = 37.5: O T HB3 ASP- 28 - HB2 ASP- 28 1.75 +/- 0.00 99.575% * 98.9283% (0.38 10.0 10.00 3.74 37.54) = 99.995% kept T HB2 LYS+ 78 - HB2 ASP- 28 16.25 +/- 5.36 0.425% * 1.0717% (0.41 1.0 10.00 0.02 0.02) = 0.005% Distance limit 4.81 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 = 3.74, residual support = 37.5: O T HB2 ASP- 28 - HB3 ASP- 28 1.75 +/- 0.00 92.716% * 99.5442% (0.40 10.0 10.00 3.74 37.54) = 99.995% kept HG3 GLN 102 - HB3 ASP- 28 12.34 +/- 4.01 2.227% * 0.0901% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - HB3 ASP- 28 13.43 +/- 4.48 0.906% * 0.0798% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 43 - HB3 ASP- 28 9.26 +/- 2.13 1.666% * 0.0279% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB VAL 47 - HB3 ASP- 28 12.11 +/- 2.30 0.425% * 0.0995% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 ASP- 28 14.46 +/- 3.97 1.294% * 0.0310% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 28 16.87 +/- 5.43 0.306% * 0.0650% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HB3 ASP- 28 18.08 +/- 5.15 0.176% * 0.0489% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 28 16.43 +/- 4.59 0.283% * 0.0136% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1394 (2.13, 2.13, 45.41 ppm): 1 diagonal assignment: HB2 ASP- 28 - HB2 ASP- 28 (0.39) kept Peak 1395 (1.75, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1396 (1.75, 1.36, 45.38 ppm): 6 chemical-shift based assignments, quality = 0.535, support = 4.64, residual support = 57.9: HB3 GLU- 18 - HB2 LEU 17 4.52 +/- 0.96 41.299% * 92.5626% (0.54 4.81 60.22) = 96.063% kept HB VAL 94 - HB2 LEU 17 9.29 +/- 6.01 22.781% * 6.6787% (0.52 0.36 1.81) = 3.823% kept HB ILE 48 - HB2 LEU 17 13.28 +/- 5.69 20.027% * 0.0730% (0.10 0.02 0.11) = 0.037% HB2 ARG+ 84 - HB2 LEU 17 14.04 +/- 5.66 4.137% * 0.3338% (0.47 0.02 1.34) = 0.035% HB3 ARG+ 53 - HB2 LEU 17 17.88 +/- 5.21 8.978% * 0.1159% (0.16 0.02 0.02) = 0.026% HB3 GLU- 50 - HB2 LEU 17 15.03 +/- 4.03 2.777% * 0.2360% (0.33 0.02 0.02) = 0.016% Distance limit 4.65 A violated in 2 structures by 0.32 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): 10 chemical-shift based assignments, quality = 0.262, support = 5.43, residual support = 65.7: O HB3 LEU 17 - HB2 LEU 17 1.75 +/- 0.00 69.659% * 24.8812% (0.15 10.0 4.82 65.85) = 54.699% kept O HG LEU 17 - HB2 LEU 17 2.72 +/- 0.28 20.845% * 68.3897% (0.40 10.0 6.20 65.85) = 44.991% kept HB ILE 19 - HB2 LEU 17 7.46 +/- 1.56 1.492% * 5.6804% (0.42 1.0 1.59 0.79) = 0.268% kept HB3 LYS+ 32 - HB2 LEU 17 9.69 +/- 3.54 1.454% * 0.7784% (0.46 1.0 0.20 0.56) = 0.036% HD3 LYS+ 32 - HB2 LEU 17 9.94 +/- 3.60 2.841% * 0.0336% (0.20 1.0 0.02 0.56) = 0.003% HB3 LEU 90 - HB2 LEU 17 11.02 +/- 7.97 2.613% * 0.0249% (0.15 1.0 0.02 7.32) = 0.002% HG3 LYS+ 60 - HB2 LEU 17 17.48 +/- 5.13 0.184% * 0.0747% (0.44 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB2 LEU 17 17.55 +/- 5.82 0.184% * 0.0615% (0.36 1.0 0.02 0.02) = 0.000% HG13 ILE 29 - HB2 LEU 17 12.14 +/- 3.75 0.615% * 0.0177% (0.10 1.0 0.02 7.22) = 0.000% HD3 LYS+ 81 - HB2 LEU 17 18.54 +/- 4.75 0.112% * 0.0579% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 5.41 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): 14 chemical-shift based assignments, quality = 0.557, support = 4.51, residual support = 65.3: O QD1 LEU 17 - HB2 LEU 17 2.70 +/- 0.42 48.146% * 94.8902% (0.56 10.0 4.55 65.85) = 99.099% kept QG1 VAL 47 - HB2 LEU 17 11.58 +/- 4.31 11.557% * 1.2848% (0.10 1.0 1.46 0.32) = 0.322% kept QG2 ILE 29 - HB2 LEU 17 8.63 +/- 3.63 6.686% * 1.9791% (0.31 1.0 0.75 7.22) = 0.287% kept QD1 LEU 67 - HB2 LEU 17 9.75 +/- 3.50 9.358% * 1.2944% (0.13 1.0 1.16 0.19) = 0.263% kept QG2 VAL 99 - HB2 LEU 17 10.69 +/- 3.27 4.822% * 0.0870% (0.51 1.0 0.02 0.02) = 0.009% QG2 VAL 73 - HB2 LEU 17 10.17 +/- 3.48 3.174% * 0.0838% (0.49 1.0 0.02 0.02) = 0.006% HG12 ILE 68 - HB2 LEU 17 9.38 +/- 1.99 3.102% * 0.0528% (0.31 1.0 0.02 0.02) = 0.004% QG1 VAL 105 - HB2 LEU 17 16.12 +/- 5.21 1.356% * 0.0926% (0.55 1.0 0.02 0.02) = 0.003% HG13 ILE 68 - HB2 LEU 17 8.87 +/- 1.85 3.674% * 0.0279% (0.16 1.0 0.02 0.02) = 0.002% HG12 ILE 29 - HB2 LEU 17 11.81 +/- 3.35 1.198% * 0.0649% (0.38 1.0 0.02 7.22) = 0.002% QG2 VAL 105 - HB2 LEU 17 16.12 +/- 5.54 3.680% * 0.0155% (0.09 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB2 LEU 17 15.24 +/- 3.94 0.853% * 0.0608% (0.36 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB2 LEU 17 11.74 +/- 4.44 1.636% * 0.0250% (0.15 1.0 0.02 0.02) = 0.001% HG3 LYS+ 63 - HB2 LEU 17 19.10 +/- 5.30 0.758% * 0.0412% (0.24 1.0 0.02 0.02) = 0.001% Distance limit 5.40 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1408 (-0.01, 4.29, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 12 chemical-shift based assignments, quality = 0.373, support = 2.06, residual support = 29.5: O T HB2 ARG+ 84 - HD3 ARG+ 84 3.30 +/- 0.49 44.593% * 54.4781% (0.45 10.0 10.00 2.07 36.03) = 68.566% kept O HB3 ARG+ 53 - HD2 ARG+ 53 3.41 +/- 0.56 42.712% * 25.5281% (0.21 10.0 1.00 2.07 15.49) = 30.775% kept T HB3 GLU- 18 - HD3 ARG+ 84 15.60 +/- 5.52 1.199% * 19.0492% (0.43 1.0 10.00 0.72 0.02) = 0.644% kept HB VAL 94 - HD3 ARG+ 84 11.64 +/- 3.68 4.036% * 0.0534% (0.44 1.0 1.00 0.02 0.02) = 0.006% T HB3 GLU- 18 - HD2 ARG+ 53 19.38 +/- 4.16 0.315% * 0.3808% (0.31 1.0 10.00 0.02 0.02) = 0.003% T HB2 ARG+ 84 - HD2 ARG+ 53 21.03 +/- 4.49 0.234% * 0.3946% (0.32 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 50 - HD2 ARG+ 53 9.41 +/- 2.58 3.807% * 0.0088% (0.07 1.0 1.00 0.02 1.41) = 0.001% HG2 PRO 31 - HD3 ARG+ 84 15.10 +/- 4.36 1.175% * 0.0121% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD3 ARG+ 84 21.00 +/- 4.57 0.262% * 0.0352% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 50 - HD3 ARG+ 84 17.42 +/- 4.59 0.716% * 0.0121% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HD2 ARG+ 53 22.04 +/- 3.13 0.215% * 0.0387% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 ARG+ 53 15.32 +/- 3.33 0.737% * 0.0088% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1419 (0.93, 3.17, 43.84 ppm): 28 chemical-shift based assignments, quality = 0.442, support = 1.02, residual support = 1.02: QD1 LEU 17 - HD3 ARG+ 84 11.11 +/- 5.63 8.472% * 57.1930% (0.49 1.28 1.34) = 72.226% kept QG2 VAL 73 - HD3 ARG+ 84 8.80 +/- 2.06 4.438% * 14.5279% (0.49 0.32 0.02) = 9.610% kept QG2 VAL 62 - HD3 ARG+ 84 16.46 +/- 5.51 4.128% * 15.5076% (0.29 0.59 0.51) = 9.542% kept QG1 VAL 47 - HD3 ARG+ 84 12.03 +/- 3.84 6.430% * 2.9054% (0.12 0.26 0.02) = 2.785% kept QG2 VAL 87 - HD3 ARG+ 84 8.80 +/- 1.80 7.325% * 2.0833% (0.17 0.14 0.02) = 2.275% kept QG2 VAL 99 - HD3 ARG+ 84 14.32 +/- 4.80 5.416% * 0.9227% (0.50 0.02 0.02) = 0.745% kept QG1 VAL 105 - HD3 ARG+ 84 17.40 +/- 6.72 4.443% * 0.8671% (0.47 0.02 0.02) = 0.574% kept QD1 LEU 17 - HD2 ARG+ 53 15.66 +/- 4.78 5.005% * 0.4165% (0.23 0.02 0.02) = 0.311% kept HG3 LYS+ 63 - HD3 ARG+ 84 20.66 +/- 6.29 4.570% * 0.3410% (0.18 0.02 0.02) = 0.232% kept HG12 ILE 68 - HD3 ARG+ 84 14.01 +/- 2.48 2.214% * 0.4481% (0.24 0.02 0.02) = 0.148% kept QD1 LEU 67 - HD3 ARG+ 84 12.58 +/- 2.99 3.500% * 0.2779% (0.15 0.02 0.02) = 0.145% kept QG2 VAL 105 - HD3 ARG+ 84 17.56 +/- 6.89 4.818% * 0.1978% (0.11 0.02 0.02) = 0.142% kept QG2 VAL 62 - HD2 ARG+ 53 12.56 +/- 4.13 3.578% * 0.2444% (0.13 0.02 0.02) = 0.130% kept QG1 VAL 47 - HD2 ARG+ 53 9.54 +/- 3.93 8.347% * 0.1034% (0.06 0.02 0.02) = 0.129% kept QG2 ILE 29 - HD3 ARG+ 84 13.61 +/- 3.68 1.897% * 0.4481% (0.24 0.02 0.02) = 0.127% kept QG1 VAL 105 - HD2 ARG+ 53 16.36 +/- 5.71 2.084% * 0.4029% (0.22 0.02 0.02) = 0.125% kept QG2 ILE 29 - HD2 ARG+ 53 9.64 +/- 2.45 3.400% * 0.2082% (0.11 0.02 0.02) = 0.106% kept HG13 ILE 68 - HD3 ARG+ 84 14.14 +/- 2.47 1.962% * 0.3410% (0.18 0.02 0.02) = 0.100% HG3 LYS+ 63 - HD2 ARG+ 53 14.98 +/- 5.44 4.211% * 0.1584% (0.09 0.02 0.02) = 0.099% HG12 ILE 29 - HD3 ARG+ 84 16.89 +/- 4.82 1.114% * 0.5659% (0.31 0.02 0.02) = 0.094% HG12 ILE 29 - HD2 ARG+ 53 11.67 +/- 2.87 2.381% * 0.2630% (0.14 0.02 0.02) = 0.093% QG2 VAL 99 - HD2 ARG+ 53 16.02 +/- 2.60 0.990% * 0.4288% (0.23 0.02 0.02) = 0.063% QG2 VAL 105 - HD2 ARG+ 53 15.87 +/- 5.67 3.598% * 0.0919% (0.05 0.02 0.02) = 0.049% QD1 LEU 67 - HD2 ARG+ 53 12.50 +/- 2.85 2.258% * 0.1291% (0.07 0.02 0.02) = 0.043% QG2 VAL 73 - HD2 ARG+ 53 17.53 +/- 2.74 0.552% * 0.4165% (0.23 0.02 0.02) = 0.034% HG12 ILE 68 - HD2 ARG+ 53 15.53 +/- 2.83 0.935% * 0.2082% (0.11 0.02 0.02) = 0.029% QG2 VAL 87 - HD2 ARG+ 53 17.49 +/- 5.70 1.082% * 0.1434% (0.08 0.02 0.02) = 0.023% HG13 ILE 68 - HD2 ARG+ 53 15.65 +/- 2.69 0.853% * 0.1584% (0.09 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 2 structures by 0.33 A, kept. Peak 1423 (3.77, 3.77, 43.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1432 (3.28, 3.28, 43.41 ppm): 1 diagonal assignment: HD3 ARG+ 53 - HD3 ARG+ 53 (0.76) kept Peak 1438 (3.14, 3.14, 43.59 ppm): 1 diagonal assignment: HD2 ARG+ 53 - HD2 ARG+ 53 (0.87) kept Peak 1442 (1.78, 3.28, 43.42 ppm): 8 chemical-shift based assignments, quality = 0.637, support = 1.46, residual support = 15.5: O HB3 ARG+ 53 - HD3 ARG+ 53 2.71 +/- 0.37 87.678% * 99.3442% (0.64 10.0 1.46 15.49) = 99.985% kept HB3 LYS+ 44 - HD3 ARG+ 53 12.41 +/- 4.68 6.941% * 0.0963% (0.45 1.0 0.02 0.02) = 0.008% HB3 LYS+ 63 - HD3 ARG+ 53 13.98 +/- 4.78 2.378% * 0.1569% (0.73 1.0 0.02 0.02) = 0.004% HG2 PRO 31 - HD3 ARG+ 53 15.18 +/- 3.39 1.030% * 0.1685% (0.79 1.0 0.02 0.02) = 0.002% HB3 LYS+ 108 - HD3 ARG+ 53 20.15 +/- 7.51 0.728% * 0.1235% (0.58 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HD3 ARG+ 53 20.59 +/- 4.67 0.406% * 0.0473% (0.22 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HD3 ARG+ 53 19.20 +/- 4.31 0.613% * 0.0298% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 94 - HD3 ARG+ 53 21.75 +/- 3.41 0.226% * 0.0336% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.75, 2.64, 43.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1444 (0.74, 2.46, 43.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1450 (9.04, 3.48, 42.73 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 3.16, residual support = 9.94: O HN GLY 30 - HA1 GLY 30 2.68 +/- 0.26 98.845% * 99.8927% (0.44 10.0 3.16 9.94) = 99.999% kept HN THR 79 - HA1 GLY 30 16.34 +/- 5.23 1.155% * 0.1073% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1451 (8.25, 2.79, 42.86 ppm): 6 chemical-shift based assignments, quality = 0.218, support = 2.11, residual support = 10.4: O HN GLY 58 - HA2 GLY 58 2.70 +/- 0.24 91.903% * 99.4171% (0.22 10.0 2.11 10.45) = 99.988% kept HN THR 106 - HA2 GLY 58 19.10 +/- 9.81 3.414% * 0.2024% (0.44 1.0 0.02 0.02) = 0.008% HN SER 49 - HA2 GLY 58 13.60 +/- 3.64 2.089% * 0.0697% (0.15 1.0 0.02 0.02) = 0.002% HN LEU 67 - HA2 GLY 58 14.10 +/- 1.93 0.857% * 0.1239% (0.27 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA2 GLY 58 22.40 +/- 5.51 0.618% * 0.1239% (0.27 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA2 GLY 58 22.18 +/- 7.73 1.119% * 0.0630% (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 1452 (8.25, 2.22, 42.86 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 2.11, residual support = 10.4: O HN GLY 58 - HA1 GLY 58 2.59 +/- 0.27 93.094% * 99.4730% (0.26 10.0 2.11 10.45) = 99.990% kept HN THR 106 - HA1 GLY 58 18.97 +/-10.22 3.635% * 0.1696% (0.44 1.0 0.02 0.02) = 0.007% HN SER 49 - HA1 GLY 58 13.48 +/- 3.67 1.341% * 0.0722% (0.19 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA1 GLY 58 14.10 +/- 1.99 0.727% * 0.1207% (0.31 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA1 GLY 58 22.19 +/- 5.24 0.356% * 0.1207% (0.31 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 22.23 +/- 7.86 0.847% * 0.0438% (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 1454 (7.33, 2.60, 42.79 ppm): 6 chemical-shift based assignments, quality = 0.549, support = 3.66, residual support = 52.1: O QD PHE 34 - HB2 PHE 34 2.53 +/- 0.19 77.917% * 77.0537% (0.54 10.0 3.72 52.14) = 96.048% kept QE PHE 34 - HB2 PHE 34 4.49 +/- 0.05 14.256% * 12.7547% (0.74 1.0 2.40 52.14) = 2.909% kept HZ PHE 34 - HB2 PHE 34 5.84 +/- 0.00 6.538% * 9.9524% (0.74 1.0 1.88 52.14) = 1.041% kept HN VAL 47 - HB2 PHE 34 14.47 +/- 2.48 0.665% * 0.0686% (0.48 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HB2 PHE 34 17.42 +/- 2.79 0.307% * 0.1061% (0.74 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HB2 PHE 34 17.75 +/- 2.95 0.316% * 0.0644% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1455 (4.98, 3.48, 42.75 ppm): 2 chemical-shift based assignments, quality = 0.288, support = 2.25, residual support = 2.6: HA ILE 68 - HA1 GLY 30 8.09 +/- 2.28 67.810% * 99.7197% (0.29 2.26 2.61) = 99.867% kept HA PHE 34 - HA1 GLY 30 11.37 +/- 1.52 32.190% * 0.2803% (0.09 0.02 0.02) = 0.133% kept Distance limit 5.50 A violated in 13 structures by 2.34 A, kept. Peak 1456 (4.73, 3.48, 42.75 ppm): 3 chemical-shift based assignments, quality = 0.272, support = 1.96, residual support = 9.47: O HA2 GLY 30 - HA1 GLY 30 1.75 +/- 0.00 94.230% * 34.3094% (0.25 10.0 1.78 9.94) = 90.013% kept O HA PRO 31 - HA1 GLY 30 4.55 +/- 0.16 5.463% * 65.6583% (0.43 10.0 3.61 5.16) = 9.986% kept HA THR 39 - HA1 GLY 30 12.92 +/- 2.21 0.308% * 0.0322% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1458 (3.17, 2.60, 42.85 ppm): 5 chemical-shift based assignments, quality = 0.874, support = 2.7, residual support = 51.7: O HB3 PHE 34 - HB2 PHE 34 1.75 +/- 0.00 74.378% * 96.8895% (0.88 10.0 2.71 52.14) = 99.070% kept HD3 PRO 35 - HB2 PHE 34 3.45 +/- 1.05 22.801% * 2.9642% (0.50 1.0 1.08 0.02) = 0.929% kept HB3 HIS+ 98 - HB2 PHE 34 10.67 +/- 3.75 2.623% * 0.0192% (0.17 1.0 0.02 0.02) = 0.001% HD3 ARG+ 84 - HB2 PHE 34 19.21 +/- 3.71 0.093% * 0.0871% (0.79 1.0 0.02 0.02) = 0.000% HD2 ARG+ 53 - HB2 PHE 34 19.77 +/- 3.87 0.106% * 0.0399% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1459 (2.80, 2.22, 42.87 ppm): 3 chemical-shift based assignments, quality = 0.397, support = 1.0, residual support = 10.4: O T HA2 GLY 58 - HA1 GLY 58 1.75 +/- 0.00 99.617% * 99.8208% (0.40 10.0 10.00 1.00 10.45) = 100.000% kept HB3 ASN 89 - HA1 GLY 58 22.81 +/- 7.74 0.252% * 0.0864% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA1 GLY 58 21.76 +/- 5.49 0.130% * 0.0928% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1461 (2.60, 2.43, 42.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1464 (2.44, 2.59, 42.78 ppm): 2 chemical-shift based assignments, quality = 0.665, support = 0.02, residual support = 0.02: HG3 GLU- 45 - HB2 PHE 34 13.83 +/- 2.13 50.476% * 57.7156% (0.75 0.02 0.02) = 58.179% kept HG2 GLU- 45 - HB2 PHE 34 13.93 +/- 2.04 49.524% * 42.2844% (0.55 0.02 0.02) = 41.821% kept Distance limit 5.42 A violated in 19 structures by 6.88 A, eliminated. Peak unassigned. Peak 1466 (2.22, 2.79, 42.91 ppm): 9 chemical-shift based assignments, quality = 0.324, support = 1.0, residual support = 10.4: O HA1 GLY 58 - HA2 GLY 58 1.75 +/- 0.00 94.880% * 97.9974% (0.32 10.0 1.00 10.45) = 99.986% kept HB3 PRO 52 - HA2 GLY 58 11.42 +/- 3.16 1.513% * 0.3393% (0.56 1.0 0.02 0.02) = 0.006% HG2 GLU- 56 - HA2 GLY 58 8.35 +/- 1.65 1.325% * 0.1821% (0.30 1.0 0.02 0.96) = 0.003% HB2 GLU- 50 - HA2 GLY 58 13.99 +/- 2.90 0.486% * 0.3196% (0.53 1.0 0.02 0.02) = 0.002% HG3 GLU- 54 - HA2 GLY 58 10.60 +/- 2.04 0.924% * 0.1423% (0.24 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HA2 GLY 58 20.31 +/- 9.50 0.351% * 0.3275% (0.54 1.0 0.02 0.02) = 0.001% HG3 GLU- 75 - HA2 GLY 58 18.27 +/- 5.88 0.290% * 0.2892% (0.48 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HA2 GLY 58 21.44 +/- 4.22 0.077% * 0.3341% (0.55 1.0 0.02 0.02) = 0.000% HB VAL 80 - HA2 GLY 58 21.95 +/- 5.53 0.154% * 0.0685% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1467 (2.23, 2.22, 42.86 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.22) kept Peak 1469 (1.85, 2.23, 42.87 ppm): 6 chemical-shift based assignments, quality = 0.353, support = 0.652, residual support = 0.604: T HB2 PRO 104 - HA1 GLY 58 15.83 +/-10.87 26.744% * 90.6274% (0.37 10.00 0.65 0.68) = 88.974% kept HB3 PRO 59 - HA1 GLY 58 5.21 +/- 0.29 37.519% * 5.3058% (0.21 1.00 0.67 0.02) = 7.308% kept HB2 PRO 59 - HA1 GLY 58 5.71 +/- 0.31 28.438% * 3.5173% (0.14 1.00 0.67 0.02) = 3.672% kept HB2 LYS+ 66 - HA1 GLY 58 12.96 +/- 2.78 3.930% * 0.2029% (0.27 1.00 0.02 0.02) = 0.029% HB3 LYS+ 72 - HA1 GLY 58 20.92 +/- 4.26 1.119% * 0.2770% (0.37 1.00 0.02 0.02) = 0.011% HB3 ARG+ 84 - HA1 GLY 58 21.49 +/- 5.68 2.251% * 0.0697% (0.09 1.00 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1470 (1.80, 2.79, 42.90 ppm): 7 chemical-shift based assignments, quality = 0.412, support = 0.02, residual support = 0.02: HB3 LYS+ 63 - HA2 GLY 58 10.38 +/- 2.87 30.291% * 19.7405% (0.46 0.02 0.02) = 39.512% kept HB3 LYS+ 108 - HA2 GLY 58 20.82 +/-10.12 12.105% * 21.3846% (0.50 0.02 0.02) = 17.104% kept HB3 LYS+ 44 - HA2 GLY 58 16.82 +/- 3.98 10.265% * 20.6376% (0.48 0.02 0.02) = 13.998% kept HG2 PRO 31 - HA2 GLY 58 17.79 +/- 4.09 10.421% * 17.1235% (0.40 0.02 0.02) = 11.791% kept HB3 ARG+ 53 - HA2 GLY 58 11.12 +/- 2.01 23.908% * 7.2945% (0.17 0.02 0.02) = 11.524% kept HD3 LYS+ 72 - HA2 GLY 58 21.83 +/- 4.80 6.873% * 9.5874% (0.22 0.02 0.02) = 4.354% kept HB VAL 73 - HA2 GLY 58 19.72 +/- 4.83 6.137% * 4.2320% (0.10 0.02 0.02) = 1.716% kept Distance limit 5.50 A violated in 15 structures by 2.84 A, eliminated. Peak unassigned. Peak 1472 (8.30, 1.56, 42.51 ppm): 5 chemical-shift based assignments, quality = 0.893, support = 3.1, residual support = 14.1: HN ALA 91 - HB3 LEU 90 3.48 +/- 0.50 69.971% * 81.4210% (0.93 3.18 14.66) = 93.676% kept HN ASN 89 - HB3 LEU 90 5.82 +/- 0.86 21.760% * 17.5631% (0.32 2.01 6.68) = 6.284% kept HN VAL 99 - HB3 LEU 90 16.32 +/- 4.15 2.764% * 0.4852% (0.88 0.02 0.02) = 0.022% HN ASN 76 - HB3 LEU 90 15.54 +/- 4.37 4.439% * 0.1583% (0.29 0.02 0.02) = 0.012% HN ASP- 28 - HB3 LEU 90 18.21 +/- 4.70 1.065% * 0.3724% (0.68 0.02 0.02) = 0.007% 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): 11 chemical-shift based assignments, quality = 0.875, support = 2.8, residual support = 16.4: O HA LEU 90 - HB3 LEU 90 2.54 +/- 0.27 64.084% * 96.2448% (0.88 10.0 2.81 16.44) = 99.403% kept HA ALA 91 - HB3 LEU 90 4.97 +/- 0.61 10.878% * 3.3154% (0.46 1.0 1.31 14.66) = 0.581% kept HA SER 85 - HB3 LEU 90 8.71 +/- 2.45 8.324% * 0.0470% (0.43 1.0 0.02 0.02) = 0.006% HA ARG+ 84 - HB3 LEU 90 8.70 +/- 2.49 7.373% * 0.0362% (0.33 1.0 0.02 0.02) = 0.004% HA THR 106 - HB3 LEU 90 24.97 +/- 6.97 1.778% * 0.0912% (0.83 1.0 0.02 0.02) = 0.003% HA GLU- 75 - HB3 LEU 90 14.89 +/- 4.72 5.597% * 0.0149% (0.14 1.0 0.02 2.99) = 0.001% HA ILE 29 - HB3 LEU 90 15.94 +/- 5.15 0.778% * 0.0432% (0.39 1.0 0.02 0.02) = 0.001% HA PRO 104 - HB3 LEU 90 22.68 +/- 4.80 0.330% * 0.0737% (0.67 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 LEU 90 17.86 +/- 3.71 0.457% * 0.0397% (0.36 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 LEU 90 21.67 +/- 4.48 0.243% * 0.0470% (0.43 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LEU 90 22.17 +/- 5.09 0.158% * 0.0470% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1480 (3.13, 3.12, 42.46 ppm): 2 diagonal assignments: HE3 LYS+ 108 - HE3 LYS+ 108 (0.93) kept HE3 LYS+ 72 - HE3 LYS+ 72 (0.78) kept Peak 1486 (2.99, 2.98, 42.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1488 (2.90, 1.57, 42.39 ppm): 10 chemical-shift based assignments, quality = 0.0917, support = 1.54, residual support = 6.42: HB2 HIS+ 98 - HB ILE 19 6.84 +/- 1.55 22.057% * 73.6128% (0.12 1.69 2.79) = 64.967% kept HG3 MET 97 - HB ILE 19 3.96 +/- 2.59 57.247% * 15.0146% (0.03 1.27 13.40) = 34.392% kept HE3 LYS+ 81 - HB3 LEU 90 15.79 +/- 3.53 1.682% * 2.8925% (0.41 0.02 0.02) = 0.195% kept HE3 LYS+ 60 - HB ILE 19 15.72 +/- 4.18 13.222% * 0.3040% (0.04 0.02 0.02) = 0.161% kept HB2 HIS+ 98 - HB3 LEU 90 17.14 +/- 3.67 1.020% * 2.3840% (0.33 0.02 0.02) = 0.097% HB3 ASN 57 - HB3 LEU 90 24.31 +/- 5.83 0.600% * 2.3840% (0.33 0.02 0.02) = 0.057% HG3 MET 97 - HB3 LEU 90 14.20 +/- 3.42 1.868% * 0.6497% (0.09 0.02 0.02) = 0.049% HB3 ASN 57 - HB ILE 19 20.08 +/- 3.73 0.979% * 0.8697% (0.12 0.02 0.02) = 0.034% HE3 LYS+ 60 - HB3 LEU 90 20.35 +/- 4.90 0.812% * 0.8333% (0.12 0.02 0.02) = 0.027% HE3 LYS+ 81 - HB ILE 19 20.19 +/- 2.65 0.513% * 1.0552% (0.15 0.02 0.02) = 0.022% Distance limit 4.33 A violated in 1 structures by 0.09 A, kept. Peak 1496 (2.44, 2.43, 42.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1499 (1.82, 3.12, 42.45 ppm): 14 chemical-shift based assignments, quality = 0.714, support = 1.31, residual support = 42.8: O T HD3 LYS+ 72 - HE3 LYS+ 72 2.57 +/- 0.21 68.100% * 90.4634% (0.72 10.0 10.00 1.31 42.95) = 98.853% kept HB3 LYS+ 108 - HE3 LYS+ 108 4.25 +/- 0.56 20.146% * 2.4332% (0.24 1.0 1.00 1.62 39.90) = 0.787% kept HB VAL 73 - HE3 LYS+ 72 8.12 +/- 1.55 4.015% * 5.3868% (0.77 1.0 1.00 1.11 14.85) = 0.347% kept T HD3 LYS+ 72 - HE3 LYS+ 108 25.72 +/- 7.11 0.300% * 1.1107% (0.88 1.0 10.00 0.02 0.02) = 0.005% HB3 PRO 59 - HE3 LYS+ 108 24.14 +/- 9.14 2.047% * 0.0681% (0.54 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 59 - HE3 LYS+ 108 23.65 +/- 8.83 1.324% * 0.0920% (0.73 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 66 - HE3 LYS+ 72 14.03 +/- 4.47 1.559% * 0.0403% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HE3 LYS+ 108 23.39 +/- 6.72 0.307% * 0.1193% (0.95 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 59 - HE3 LYS+ 72 19.36 +/- 5.82 0.420% * 0.0749% (0.59 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HE3 LYS+ 108 22.72 +/- 6.59 0.493% * 0.0495% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 72 20.00 +/- 5.98 0.360% * 0.0555% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 72 17.16 +/- 2.99 0.381% * 0.0368% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 72 24.56 +/- 7.18 0.357% * 0.0244% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 108 23.07 +/- 6.87 0.192% * 0.0452% (0.36 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 1500 (1.80, 2.92, 42.39 ppm): 14 chemical-shift based assignments, quality = 0.615, support = 0.0491, residual support = 0.319: HB3 LYS+ 63 - HE3 LYS+ 60 10.26 +/- 2.64 15.560% * 29.4860% (0.65 0.08 0.61) = 51.089% kept HB3 LYS+ 44 - HE3 LYS+ 60 12.75 +/- 4.28 11.359% * 9.5728% (0.81 0.02 0.02) = 12.108% kept HB3 LYS+ 108 - HE3 LYS+ 60 19.66 +/- 8.80 7.644% * 9.2384% (0.78 0.02 0.02) = 7.864% kept HB3 ARG+ 53 - HE3 LYS+ 60 7.79 +/- 2.95 24.703% * 2.1312% (0.18 0.02 0.02) = 5.862% kept HG2 PRO 31 - HE3 LYS+ 60 13.76 +/- 3.04 8.337% * 6.1927% (0.52 0.02 0.02) = 5.749% kept HB3 LYS+ 44 - HE3 LYS+ 81 20.89 +/- 5.32 3.885% * 7.6075% (0.64 0.02 0.02) = 3.291% kept HB3 LYS+ 108 - HE3 LYS+ 81 27.84 +/- 9.90 3.903% * 7.3417% (0.62 0.02 0.02) = 3.191% kept HB3 LYS+ 63 - HE3 LYS+ 81 23.09 +/- 7.12 3.004% * 6.0916% (0.52 0.02 0.02) = 2.037% kept HD3 LYS+ 72 - HE3 LYS+ 60 19.14 +/- 4.23 3.091% * 5.8062% (0.49 0.02 0.02) = 1.999% kept HD3 LYS+ 72 - HE3 LYS+ 81 15.85 +/- 3.20 3.515% * 4.6142% (0.39 0.02 0.02) = 1.806% kept HG2 PRO 31 - HE3 LYS+ 81 19.42 +/- 4.90 3.222% * 4.9213% (0.42 0.02 0.02) = 1.765% kept HB VAL 73 - HE3 LYS+ 81 13.63 +/- 3.44 6.681% * 2.3480% (0.20 0.02 0.02) = 1.747% kept HB VAL 73 - HE3 LYS+ 60 16.96 +/- 3.72 3.769% * 2.9546% (0.25 0.02 0.02) = 1.240% kept HB3 ARG+ 53 - HE3 LYS+ 81 24.66 +/- 5.76 1.327% * 1.6937% (0.14 0.02 0.02) = 0.250% kept Distance limit 5.50 A violated in 6 structures by 1.15 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1503 (1.58, 2.90, 42.39 ppm): 20 chemical-shift based assignments, quality = 0.368, support = 1.9, residual support = 42.5: O T HD3 LYS+ 81 - HE3 LYS+ 81 2.85 +/- 0.20 30.383% * 44.2222% (0.43 10.0 10.00 1.93 68.27) = 43.451% kept O T HD3 LYS+ 60 - HE3 LYS+ 60 2.68 +/- 0.28 37.233% * 30.6725% (0.30 10.0 10.00 2.26 22.75) = 36.932% kept O HG3 LYS+ 60 - HE3 LYS+ 60 3.20 +/- 0.65 27.271% * 22.2168% (0.37 10.0 1.00 1.15 22.75) = 19.594% kept T HB ILE 19 - HE3 LYS+ 60 15.72 +/- 4.18 0.630% * 0.3672% (0.35 1.0 10.00 0.02 0.02) = 0.007% T HD3 LYS+ 32 - HE3 LYS+ 60 17.76 +/- 4.97 0.494% * 0.2267% (0.22 1.0 10.00 0.02 0.02) = 0.004% T HB3 LEU 90 - HE3 LYS+ 81 15.79 +/- 3.53 0.554% * 0.1739% (0.17 1.0 10.00 0.02 0.02) = 0.003% T HB ILE 19 - HE3 LYS+ 81 20.19 +/- 2.65 0.114% * 0.5672% (0.55 1.0 10.00 0.02 0.02) = 0.002% T HD3 LYS+ 60 - HE3 LYS+ 81 21.85 +/- 3.69 0.094% * 0.4738% (0.46 1.0 10.00 0.02 0.02) = 0.001% T HD3 LYS+ 32 - HE3 LYS+ 81 22.66 +/- 5.57 0.120% * 0.3502% (0.34 1.0 10.00 0.02 0.02) = 0.001% T HD3 LYS+ 81 - HE3 LYS+ 60 21.57 +/- 3.44 0.106% * 0.2863% (0.28 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - HE3 LYS+ 60 17.45 +/- 4.33 0.603% * 0.0467% (0.45 1.0 1.00 0.02 0.02) = 0.001% T HB3 LEU 90 - HE3 LYS+ 60 20.35 +/- 4.90 0.122% * 0.1126% (0.11 1.0 10.00 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 81 17.94 +/- 5.10 0.249% * 0.0537% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 60 17.34 +/- 5.24 0.310% * 0.0347% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE3 LYS+ 81 22.86 +/- 5.19 0.116% * 0.0721% (0.70 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HE3 LYS+ 60 11.92 +/- 2.96 0.813% * 0.0078% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE3 LYS+ 81 22.62 +/- 4.10 0.089% * 0.0597% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HE3 LYS+ 60 17.24 +/- 5.12 0.297% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HE3 LYS+ 81 18.83 +/- 4.97 0.175% * 0.0266% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HE3 LYS+ 81 21.59 +/- 5.30 0.227% * 0.0121% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.56, 1.55, 42.48 ppm): 1 diagonal assignment: HB3 LEU 90 - HB3 LEU 90 (0.90) kept Peak 1508 (1.49, 3.13, 42.43 ppm): 12 chemical-shift based assignments, quality = 0.448, support = 1.55, residual support = 41.1: O HD3 LYS+ 108 - HE3 LYS+ 108 2.88 +/- 0.18 38.430% * 45.4396% (0.59 10.0 1.00 1.00 39.90) = 53.268% kept O T HG3 LYS+ 72 - HE3 LYS+ 72 3.17 +/- 0.50 32.116% * 42.7805% (0.28 10.0 10.00 2.12 42.95) = 41.911% kept HB2 LYS+ 72 - HE3 LYS+ 72 4.30 +/- 0.86 17.916% * 7.8475% (0.36 1.0 1.00 2.83 42.95) = 4.289% kept QB ALA 70 - HE3 LYS+ 72 8.56 +/- 2.10 5.808% * 2.9371% (0.70 1.0 1.00 0.54 1.63) = 0.520% kept HB3 LEU 67 - HE3 LYS+ 72 10.95 +/- 4.23 3.804% * 0.0469% (0.30 1.0 1.00 0.02 0.37) = 0.005% T HG3 LYS+ 72 - HE3 LYS+ 108 24.48 +/- 6.84 0.259% * 0.5623% (0.36 1.0 10.00 0.02 0.02) = 0.004% QB ALA 70 - HE3 LYS+ 108 20.93 +/- 4.92 0.222% * 0.1417% (0.92 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 108 - HE3 LYS+ 72 24.84 +/- 6.90 0.241% * 0.0691% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - HE3 LYS+ 108 24.45 +/- 6.43 0.198% * 0.0729% (0.47 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 72 13.88 +/- 2.69 0.711% * 0.0176% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 108 22.19 +/- 5.08 0.163% * 0.0616% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 108 22.51 +/- 4.95 0.130% * 0.0231% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1510 (1.36, 2.90, 42.39 ppm): 20 chemical-shift based assignments, quality = 0.717, support = 2.53, residual support = 68.2: O HG3 LYS+ 81 - HE3 LYS+ 81 2.44 +/- 0.34 77.503% * 98.2753% (0.72 10.0 2.53 68.27) = 99.921% kept HG3 ARG+ 22 - HE3 LYS+ 60 14.55 +/- 5.13 7.730% * 0.6666% (0.45 1.0 0.22 0.02) = 0.068% HG2 LYS+ 78 - HE3 LYS+ 81 9.68 +/- 1.55 2.126% * 0.0699% (0.51 1.0 0.02 0.02) = 0.002% HG3 ARG+ 22 - HE3 LYS+ 81 23.75 +/- 5.95 1.385% * 0.0983% (0.72 1.0 0.02 0.02) = 0.002% QB ALA 91 - HE3 LYS+ 81 13.09 +/- 3.85 1.146% * 0.1016% (0.74 1.0 0.02 0.02) = 0.002% QG2 THR 39 - HE3 LYS+ 60 13.65 +/- 4.33 2.271% * 0.0310% (0.23 1.0 0.02 0.02) = 0.001% HG13 ILE 19 - HE3 LYS+ 60 14.68 +/- 3.85 0.827% * 0.0602% (0.44 1.0 0.02 0.02) = 0.001% HB3 LYS+ 20 - HE3 LYS+ 60 14.38 +/- 3.11 1.028% * 0.0462% (0.34 1.0 0.02 0.02) = 0.001% HG3 LYS+ 20 - HE3 LYS+ 60 14.37 +/- 3.44 0.931% * 0.0462% (0.34 1.0 0.02 0.02) = 0.001% QB ALA 91 - HE3 LYS+ 60 16.56 +/- 4.40 0.620% * 0.0635% (0.46 1.0 0.02 0.02) = 0.001% QG2 THR 39 - HE3 LYS+ 81 17.53 +/- 5.16 0.766% * 0.0496% (0.36 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE3 LYS+ 60 18.74 +/- 5.29 0.747% * 0.0437% (0.32 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE3 LYS+ 60 14.02 +/- 3.11 0.908% * 0.0262% (0.19 1.0 0.02 0.02) = 0.000% HB3 LYS+ 20 - HE3 LYS+ 81 20.45 +/- 4.68 0.313% * 0.0739% (0.54 1.0 0.02 0.02) = 0.000% HG13 ILE 19 - HE3 LYS+ 81 19.89 +/- 2.38 0.208% * 0.0963% (0.70 1.0 0.02 0.02) = 0.000% HG3 LYS+ 20 - HE3 LYS+ 81 21.15 +/- 4.30 0.255% * 0.0739% (0.54 1.0 0.02 0.02) = 0.000% HB2 LEU 17 - HE3 LYS+ 60 17.45 +/- 4.94 0.484% * 0.0285% (0.21 1.0 0.02 0.02) = 0.000% HG3 LYS+ 81 - HE3 LYS+ 60 21.27 +/- 3.67 0.214% * 0.0614% (0.45 1.0 0.02 0.02) = 0.000% HB2 LEU 17 - HE3 LYS+ 81 19.25 +/- 4.90 0.269% * 0.0457% (0.33 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE3 LYS+ 81 20.37 +/- 4.49 0.269% * 0.0419% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1513 (8.97, 1.57, 42.16 ppm): 10 chemical-shift based assignments, quality = 0.756, support = 3.25, residual support = 10.9: HN MET 97 - HB ILE 19 4.61 +/- 2.24 33.731% * 58.4057% (0.78 3.69 13.40) = 79.452% kept HN LEU 17 - HB ILE 19 7.05 +/- 1.57 13.919% * 26.5225% (0.83 1.58 0.79) = 14.888% kept HN THR 96 - HB ILE 19 7.10 +/- 2.29 8.966% * 9.9038% (0.25 1.92 3.39) = 3.581% kept HN PHE 21 - HB ILE 19 7.02 +/- 0.55 11.486% * 3.6134% (0.18 0.97 0.62) = 1.674% kept HN ARG+ 22 - HB3 LEU 23 6.17 +/- 0.87 14.806% * 0.3927% (0.03 0.69 6.06) = 0.235% kept HN ARG+ 22 - HB ILE 19 9.62 +/- 0.83 3.734% * 1.0867% (0.31 0.17 0.02) = 0.164% kept HN LEU 17 - HB3 LEU 23 14.64 +/- 3.32 2.882% * 0.0303% (0.07 0.02 0.02) = 0.004% HN PHE 21 - HB3 LEU 23 7.71 +/- 1.14 9.085% * 0.0067% (0.02 0.02 1.94) = 0.002% HN MET 97 - HB3 LEU 23 16.08 +/- 1.90 0.763% * 0.0287% (0.07 0.02 0.12) = 0.001% HN THR 96 - HB3 LEU 23 18.09 +/- 1.86 0.627% * 0.0094% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1514 (7.34, 1.57, 42.17 ppm): 24 chemical-shift based assignments, quality = 0.524, support = 3.52, residual support = 32.4: QE PHE 34 - HB ILE 19 4.06 +/- 1.34 21.483% * 51.8502% (0.63 3.83 32.38) = 60.087% kept QD PHE 34 - HB ILE 19 4.14 +/- 1.13 21.715% * 21.9046% (0.27 3.80 32.38) = 25.658% kept HZ PHE 34 - HB ILE 19 5.75 +/- 1.54 9.833% * 23.4856% (0.63 1.73 32.38) = 12.457% kept HZ2 TRP 51 - HB3 LEU 23 4.95 +/- 1.49 18.081% * 1.7823% (0.06 1.48 32.74) = 1.738% kept HE22 GLN 102 - HB ILE 19 14.31 +/- 3.31 1.884% * 0.1154% (0.27 0.02 0.02) = 0.012% HZ2 TRP 51 - HB ILE 19 15.37 +/- 2.55 0.577% * 0.2708% (0.63 0.02 0.02) = 0.008% QE PHE 34 - HB3 LEU 90 12.82 +/- 4.44 2.835% * 0.0465% (0.11 0.02 0.02) = 0.007% HN ARG+ 84 - HB ILE 19 14.25 +/- 2.77 1.383% * 0.0843% (0.20 0.02 0.02) = 0.006% HN VAL 47 - HB ILE 19 12.48 +/- 2.50 1.151% * 0.0940% (0.22 0.02 0.02) = 0.006% HZ PHE 34 - HB3 LEU 90 14.63 +/- 5.04 1.960% * 0.0465% (0.11 0.02 0.02) = 0.005% HN ARG+ 84 - HB3 LEU 90 9.51 +/- 2.84 3.180% * 0.0145% (0.03 0.02 0.02) = 0.002% HE22 GLN 102 - HB3 LEU 23 13.65 +/- 5.84 3.890% * 0.0103% (0.02 0.02 0.80) = 0.002% QE PHE 34 - HB3 LEU 23 11.85 +/- 2.47 1.284% * 0.0241% (0.06 0.02 0.02) = 0.002% QD PHE 34 - HB3 LEU 90 13.48 +/- 4.34 1.390% * 0.0198% (0.05 0.02 0.02) = 0.001% HE ARG+ 53 - HB ILE 19 18.56 +/- 3.56 0.292% * 0.0940% (0.22 0.02 0.02) = 0.001% HZ PHE 34 - HB3 LEU 23 12.99 +/- 3.22 1.041% * 0.0241% (0.06 0.02 0.02) = 0.001% HN VAL 47 - HB3 LEU 23 9.17 +/- 2.39 2.821% * 0.0084% (0.02 0.02 0.02) = 0.001% HE ARG+ 53 - HB3 LEU 23 10.27 +/- 3.01 2.345% * 0.0084% (0.02 0.02 0.02) = 0.001% HN VAL 47 - HB3 LEU 90 15.03 +/- 3.91 0.752% * 0.0161% (0.04 0.02 0.02) = 0.001% QD PHE 34 - HB3 LEU 23 12.97 +/- 2.15 0.948% * 0.0103% (0.02 0.02 0.02) = 0.001% HZ2 TRP 51 - HB3 LEU 90 21.27 +/- 4.57 0.192% * 0.0465% (0.11 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LEU 90 20.72 +/- 4.57 0.353% * 0.0198% (0.05 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 LEU 23 17.42 +/- 5.03 0.473% * 0.0075% (0.02 0.02 0.02) = 0.000% HE ARG+ 53 - HB3 LEU 90 23.29 +/- 4.15 0.139% * 0.0161% (0.04 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1522 (4.81, 1.56, 42.22 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 2.75, residual support = 13.4: HA MET 97 - HB ILE 19 5.21 +/- 1.93 72.276% * 98.6561% (0.55 2.76 13.40) = 99.861% kept HA GLU- 107 - HB3 LEU 90 26.01 +/- 8.67 16.875% * 0.2805% (0.21 0.02 0.02) = 0.066% HA GLU- 107 - HB ILE 19 21.91 +/- 4.47 4.477% * 0.8179% (0.62 0.02 0.02) = 0.051% HA MET 97 - HB3 LEU 90 14.65 +/- 2.84 6.372% * 0.2455% (0.19 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 1 structures by 0.54 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): 5 chemical-shift based assignments, quality = 0.324, support = 1.0, residual support = 20.6: O HD3 LYS+ 55 - HE3 LYS+ 55 2.40 +/- 0.17 94.616% * 99.5810% (0.32 10.0 1.00 20.60) = 99.996% kept HB3 LYS+ 81 - HE3 LYS+ 55 22.90 +/- 6.66 0.633% * 0.2201% (0.36 1.0 0.02 0.02) = 0.001% HB3 ARG+ 22 - HE3 LYS+ 55 14.08 +/- 5.42 2.748% * 0.0439% (0.07 1.0 0.02 0.02) = 0.001% HB3 MET 97 - HE3 LYS+ 55 17.67 +/- 4.59 1.560% * 0.0554% (0.09 1.0 0.02 0.02) = 0.001% HG3 ARG+ 84 - HE3 LYS+ 55 20.78 +/- 4.82 0.443% * 0.0996% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1660 (1.40, 3.29, 42.22 ppm): 10 chemical-shift based assignments, quality = 0.543, support = 0.02, residual support = 0.02: HD3 LYS+ 20 - HE3 LYS+ 63 18.29 +/- 4.46 10.416% * 17.9352% (0.80 0.02 0.02) = 19.061% kept QB ALA 42 - HE3 LYS+ 63 15.40 +/- 3.76 10.547% * 15.5230% (0.70 0.02 0.02) = 16.705% kept QG2 THR 38 - HE3 LYS+ 63 17.55 +/- 4.89 9.306% * 14.2027% (0.64 0.02 0.02) = 13.487% kept QB ALA 37 - HE3 LYS+ 63 19.82 +/- 5.18 7.306% * 14.2027% (0.64 0.02 0.02) = 10.588% kept HD3 LYS+ 44 - HE3 LYS+ 63 17.93 +/- 6.42 12.980% * 6.3393% (0.28 0.02 0.02) = 8.396% kept QG2 THR 39 - HE3 LYS+ 63 16.53 +/- 4.98 10.609% * 7.6403% (0.34 0.02 0.02) = 8.270% kept HB2 LYS+ 20 - HE3 LYS+ 63 18.27 +/- 3.22 8.019% * 9.0460% (0.41 0.02 0.02) = 7.401% kept HG3 LYS+ 108 - HE3 LYS+ 63 23.29 +/- 8.76 11.121% * 6.3393% (0.28 0.02 0.02) = 7.193% kept HG2 LYS+ 78 - HE3 LYS+ 63 21.43 +/- 7.40 11.524% * 4.6341% (0.21 0.02 0.02) = 5.449% kept HB3 LYS+ 20 - HE3 LYS+ 63 18.47 +/- 3.61 8.173% * 4.1375% (0.19 0.02 0.02) = 3.450% kept Distance limit 5.50 A violated in 17 structures by 4.42 A, eliminated. Peak unassigned. Peak 1661 (1.41, 3.06, 42.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1665 (1.04, 2.61, 42.08 ppm): 1 chemical-shift based assignment, quality = 0.14, support = 1.98, residual support = 24.0: HG13 ILE 100 - HE2 LYS+ 20 4.37 +/- 1.95 100.000% *100.0000% (0.14 1.98 23.99) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.33 A, kept. Peak 1666 (0.94, 2.97, 42.26 ppm): 9 chemical-shift based assignments, quality = 0.172, support = 0.385, residual support = 0.502: QG2 VAL 62 - HE3 LYS+ 55 10.82 +/- 3.11 17.804% * 36.2731% (0.18 0.53 0.81) = 42.718% kept QG2 ILE 29 - HE3 LYS+ 55 10.37 +/- 3.41 18.147% * 20.6047% (0.17 0.33 0.20) = 24.733% kept HG3 LYS+ 63 - HE3 LYS+ 55 12.75 +/- 4.56 15.733% * 15.3810% (0.14 0.29 0.62) = 16.006% kept HG12 ILE 68 - HE3 LYS+ 55 14.94 +/- 4.54 9.721% * 16.3049% (0.17 0.26 0.02) = 10.484% kept HG12 ILE 29 - HE3 LYS+ 55 12.85 +/- 3.45 8.066% * 6.1079% (0.19 0.09 0.20) = 3.259% kept QG1 VAL 105 - HE3 LYS+ 55 15.50 +/- 6.14 12.164% * 1.6389% (0.22 0.02 0.02) = 1.319% kept QG2 VAL 99 - HE3 LYS+ 55 15.30 +/- 4.68 9.319% * 1.0602% (0.14 0.02 0.02) = 0.654% kept QD1 LEU 17 - HE3 LYS+ 55 16.14 +/- 4.91 5.507% * 1.6352% (0.22 0.02 0.02) = 0.596% kept QG2 VAL 73 - HE3 LYS+ 55 16.38 +/- 4.22 3.539% * 0.9940% (0.13 0.02 0.02) = 0.233% kept Distance limit 5.50 A violated in 9 structures by 1.45 A, kept. Not enough quality. 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): 22 chemical-shift based assignments, quality = 0.0639, support = 1.75, residual support = 4.34: QG2 ILE 29 - HE3 LYS+ 20 6.83 +/- 2.57 13.043% * 23.2705% (0.05 1.74 2.09) = 33.761% kept HG12 ILE 68 - HE3 LYS+ 20 7.68 +/- 2.43 8.339% * 26.3493% (0.05 1.97 8.74) = 24.440% kept HG12 ILE 29 - HE3 LYS+ 20 7.67 +/- 2.56 8.980% * 23.2231% (0.06 1.49 2.09) = 23.195% kept HG13 ILE 68 - HE3 LYS+ 20 7.38 +/- 2.59 10.339% * 9.9922% (0.01 2.93 8.74) = 11.491% kept QG2 ILE 29 - HE3 LYS+ 32 8.41 +/- 2.04 4.624% * 4.8540% (0.22 0.09 0.02) = 2.496% kept QD1 LEU 17 - HE3 LYS+ 32 9.88 +/- 3.41 7.412% * 1.5857% (0.32 0.02 0.56) = 1.307% kept HG12 ILE 68 - HE3 LYS+ 32 8.93 +/- 2.40 6.835% * 1.0917% (0.22 0.02 0.02) = 0.830% kept QG1 VAL 105 - HE3 LYS+ 32 16.59 +/- 4.65 2.541% * 1.5752% (0.32 0.02 0.02) = 0.445% kept HG12 ILE 29 - HE3 LYS+ 32 11.48 +/- 2.49 2.285% * 1.2726% (0.26 0.02 0.02) = 0.323% kept QG2 VAL 99 - HE3 LYS+ 32 11.79 +/- 2.70 2.395% * 1.1540% (0.23 0.02 0.56) = 0.307% kept QG2 VAL 73 - HE3 LYS+ 32 12.25 +/- 3.25 2.218% * 1.0917% (0.22 0.02 0.02) = 0.269% kept QG2 VAL 99 - HE3 LYS+ 20 7.59 +/- 1.58 8.256% * 0.2827% (0.06 0.02 1.15) = 0.260% kept HG13 ILE 68 - HE3 LYS+ 32 8.90 +/- 2.30 6.402% * 0.2783% (0.06 0.02 0.02) = 0.198% kept QD1 LEU 17 - HE3 LYS+ 20 9.81 +/- 2.14 3.966% * 0.3884% (0.08 0.02 0.02) = 0.171% kept QG2 VAL 73 - HE3 LYS+ 20 10.27 +/- 3.10 4.541% * 0.2674% (0.05 0.02 0.02) = 0.135% kept QG2 VAL 62 - HE3 LYS+ 32 16.73 +/- 4.10 0.962% * 1.2146% (0.25 0.02 0.02) = 0.130% kept QG1 VAL 105 - HE3 LYS+ 20 13.24 +/- 2.96 2.525% * 0.3858% (0.08 0.02 0.02) = 0.108% kept QG2 VAL 62 - HE3 LYS+ 20 14.02 +/- 4.15 1.755% * 0.2975% (0.06 0.02 0.02) = 0.058% HG3 LYS+ 63 - HE3 LYS+ 32 20.94 +/- 3.66 0.278% * 0.8998% (0.18 0.02 0.02) = 0.028% QG2 VAL 87 - HE3 LYS+ 32 15.67 +/- 3.37 0.773% * 0.2452% (0.05 0.02 0.02) = 0.021% HG3 LYS+ 63 - HE3 LYS+ 20 17.12 +/- 4.02 0.812% * 0.2204% (0.04 0.02 0.02) = 0.020% QG2 VAL 87 - HE3 LYS+ 20 15.17 +/- 2.83 0.720% * 0.0601% (0.01 0.02 0.02) = 0.005% Distance limit 5.32 A violated in 0 structures by 0.01 A, kept. Peak 1669 (0.73, 3.00, 42.26 ppm): 8 chemical-shift based assignments, quality = 0.471, support = 0.324, residual support = 0.02: QD1 ILE 68 - HE3 LYS+ 55 12.59 +/- 4.38 14.634% * 83.1049% (0.49 0.37 0.02) = 87.686% kept QG2 ILE 48 - HE3 LYS+ 55 10.48 +/- 3.47 18.567% * 2.2049% (0.24 0.02 0.02) = 2.952% kept QG2 VAL 40 - HE3 LYS+ 55 14.73 +/- 4.31 9.156% * 4.1815% (0.46 0.02 0.02) = 2.760% kept HG3 LYS+ 66 - HE3 LYS+ 55 13.95 +/- 3.40 8.056% * 3.7836% (0.41 0.02 0.02) = 2.198% kept QG2 ILE 101 - HE3 LYS+ 55 12.97 +/- 5.54 11.517% * 1.7001% (0.19 0.02 0.02) = 1.412% kept HG LEU 74 - HE3 LYS+ 55 17.58 +/- 3.65 5.086% * 3.6272% (0.40 0.02 0.02) = 1.330% kept HG2 PRO 59 - HE3 LYS+ 55 9.34 +/- 2.97 22.617% * 0.6989% (0.08 0.02 0.02) = 1.140% kept HG3 LYS+ 44 - HE3 LYS+ 55 14.21 +/- 3.77 10.368% * 0.6989% (0.08 0.02 0.02) = 0.522% kept Distance limit 5.50 A violated in 7 structures by 1.43 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 1670 (0.69, 2.61, 42.15 ppm): 10 chemical-shift based assignments, quality = 0.523, support = 2.27, residual support = 18.4: QD1 ILE 19 - HE2 LYS+ 20 5.58 +/- 1.09 19.676% * 45.3239% (0.55 2.44 19.99) = 48.427% kept HG12 ILE 19 - HE2 LYS+ 20 5.60 +/- 0.98 19.554% * 40.8437% (0.49 2.46 19.99) = 43.370% kept QG2 VAL 94 - HE2 LYS+ 20 8.27 +/- 2.77 13.439% * 5.0967% (0.51 0.29 0.21) = 3.720% kept HG LEU 67 - HE2 LYS+ 20 9.56 +/- 3.84 12.699% * 4.6653% (0.58 0.24 0.37) = 3.217% kept QG2 ILE 101 - HE2 LYS+ 20 8.72 +/- 1.53 5.818% * 3.1756% (0.40 0.24 0.02) = 1.003% kept HG2 PRO 59 - HE2 LYS+ 20 17.63 +/- 5.13 6.068% * 0.3821% (0.57 0.02 0.02) = 0.126% kept HG LEU 74 - HE2 LYS+ 20 9.99 +/- 4.08 9.909% * 0.1032% (0.15 0.02 0.02) = 0.056% QG2 ILE 48 - HE2 LYS+ 20 11.07 +/- 2.47 3.440% * 0.2178% (0.32 0.02 0.02) = 0.041% QG2 VAL 40 - HE2 LYS+ 20 10.99 +/- 3.04 6.934% * 0.0639% (0.09 0.02 0.02) = 0.024% QG1 VAL 62 - HE2 LYS+ 20 14.86 +/- 3.80 2.462% * 0.1278% (0.19 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1671 (0.69, 1.57, 42.22 ppm): 18 chemical-shift based assignments, quality = 0.587, support = 4.5, residual support = 27.8: O QD1 ILE 19 - HB ILE 19 2.45 +/- 0.44 38.586% * 50.8264% (0.61 10.0 4.09 27.97) = 58.028% kept O HG12 ILE 19 - HB ILE 19 2.68 +/- 0.20 30.425% * 45.9897% (0.55 10.0 5.12 27.97) = 41.401% kept QG2 VAL 94 - HB ILE 19 6.06 +/- 1.82 5.476% * 2.3740% (0.58 1.0 0.99 0.02) = 0.385% kept QG2 VAL 94 - HB3 LEU 90 6.49 +/- 2.18 11.148% * 0.5362% (0.16 1.0 0.79 1.67) = 0.177% kept HG LEU 67 - HB ILE 19 8.36 +/- 2.23 3.343% * 0.0508% (0.61 1.0 0.02 0.39) = 0.005% QG2 ILE 101 - HB ILE 19 9.98 +/- 2.27 1.926% * 0.0334% (0.40 1.0 0.02 0.02) = 0.002% QG2 ILE 48 - HB ILE 19 11.16 +/- 2.17 0.836% * 0.0268% (0.32 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB3 LEU 90 14.99 +/- 3.69 1.785% * 0.0095% (0.11 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB ILE 19 9.84 +/- 1.85 0.936% * 0.0123% (0.15 1.0 0.02 0.02) = 0.000% HG LEU 67 - HB3 LEU 90 14.70 +/- 3.67 0.789% * 0.0145% (0.17 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HB ILE 19 18.45 +/- 4.46 0.213% * 0.0494% (0.59 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 90 10.83 +/- 3.70 1.036% * 0.0076% (0.09 1.0 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 90 11.97 +/- 3.38 0.500% * 0.0145% (0.17 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 LEU 90 12.52 +/- 4.44 1.859% * 0.0035% (0.04 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 19 14.53 +/- 3.00 0.342% * 0.0188% (0.23 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LEU 90 14.15 +/- 3.52 0.258% * 0.0131% (0.16 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LEU 90 16.13 +/- 5.32 0.460% * 0.0054% (0.06 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LEU 90 21.86 +/- 5.21 0.081% * 0.0141% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 5.10 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 = 3.43, residual support = 28.0: O QG2 ILE 19 - HB ILE 19 2.11 +/- 0.02 98.289% * 99.9675% (0.27 10.0 3.43 27.97) = 99.999% kept QG2 ILE 19 - HB3 LEU 90 10.61 +/- 3.91 1.711% * 0.0325% (0.09 1.0 0.02 0.02) = 0.001% Distance limit 5.35 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): 8 chemical-shift based assignments, quality = 0.411, support = 3.69, residual support = 36.1: QE PHE 34 - HE3 LYS+ 32 3.91 +/- 0.59 34.689% * 44.1083% (0.45 3.86 36.16) = 53.471% kept HZ PHE 34 - HE3 LYS+ 32 5.05 +/- 1.15 23.527% * 40.1444% (0.45 3.52 36.16) = 33.007% kept QD PHE 34 - HE3 LYS+ 32 4.81 +/- 1.18 25.422% * 15.1501% (0.17 3.47 36.16) = 13.460% kept HE22 GLN 102 - HE3 LYS+ 32 16.10 +/- 6.04 7.183% * 0.1293% (0.25 0.02 0.02) = 0.032% HN VAL 47 - HE3 LYS+ 32 13.60 +/- 4.17 5.565% * 0.0700% (0.14 0.02 0.02) = 0.014% HZ2 TRP 51 - HE3 LYS+ 32 16.21 +/- 3.56 0.850% * 0.2284% (0.45 0.02 0.02) = 0.007% HE ARG+ 53 - HE3 LYS+ 32 19.90 +/- 5.24 1.628% * 0.1073% (0.21 0.02 0.02) = 0.006% HN ARG+ 84 - HE3 LYS+ 32 16.99 +/- 4.30 1.136% * 0.0622% (0.12 0.02 0.02) = 0.002% 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): 3 chemical-shift based assignments, quality = 0.306, support = 2.96, residual support = 29.7: T HA LEU 43 - HB ILE 68 3.86 +/- 0.75 94.323% * 99.8498% (0.31 10.00 2.96 29.70) = 99.996% kept HB3 SER 27 - HB ILE 68 13.22 +/- 1.91 3.812% * 0.0504% (0.15 1.00 0.02 0.02) = 0.002% HD3 PRO 104 - HB ILE 68 15.76 +/- 2.27 1.865% * 0.0998% (0.31 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1682 (2.81, 2.80, 41.87 ppm): 1 diagonal assignment: HE3 LYS+ 32 - HE3 LYS+ 32 (0.78) kept Peak 1683 (2.73, 2.73, 41.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1684 (2.72, 2.54, 41.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1694 (2.11, 1.16, 41.76 ppm): 8 chemical-shift based assignments, quality = 0.255, support = 4.11, residual support = 29.6: T HB3 LEU 43 - HB ILE 68 4.07 +/- 1.26 32.322% * 69.5978% (0.32 10.00 4.02 29.70) = 65.043% kept T HB2 LEU 43 - HB ILE 68 3.57 +/- 1.09 41.987% * 28.6125% (0.13 10.00 4.31 29.70) = 34.736% kept HB3 GLU- 75 - HB ILE 68 9.84 +/- 3.35 4.070% * 1.3787% (0.31 1.00 0.41 0.02) = 0.162% kept HB VAL 47 - HB ILE 68 9.90 +/- 2.60 7.541% * 0.2087% (0.07 1.00 0.27 0.02) = 0.045% HG3 GLU- 56 - HB ILE 68 13.54 +/- 3.84 2.565% * 0.0694% (0.32 1.00 0.02 0.02) = 0.005% HB2 ASP- 28 - HB ILE 68 9.56 +/- 2.41 8.812% * 0.0155% (0.07 1.00 0.02 0.02) = 0.004% HB VAL 65 - HB ILE 68 10.29 +/- 0.99 2.054% * 0.0532% (0.24 1.00 0.02 0.02) = 0.003% HB VAL 87 - HB ILE 68 15.43 +/- 2.62 0.649% * 0.0642% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1696 (1.59, 2.80, 41.88 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 2.37, residual support = 42.8: O HD3 LYS+ 32 - HE3 LYS+ 32 2.60 +/- 0.21 51.787% * 83.0887% (0.78 10.0 2.12 42.80) = 87.604% kept HB3 LYS+ 32 - HE3 LYS+ 32 3.30 +/- 0.96 36.410% * 16.7112% (0.76 1.0 4.14 42.80) = 12.388% kept HB3 LEU 17 - HE3 LYS+ 32 10.47 +/- 3.90 3.266% * 0.0752% (0.70 1.0 0.02 0.56) = 0.005% HB ILE 19 - HE3 LYS+ 32 8.60 +/- 2.30 3.774% * 0.0224% (0.21 1.0 0.02 0.02) = 0.002% HG LEU 17 - HE3 LYS+ 32 11.18 +/- 3.98 2.090% * 0.0200% (0.19 1.0 0.02 0.56) = 0.001% HG3 LYS+ 60 - HE3 LYS+ 32 18.14 +/- 5.11 1.298% * 0.0250% (0.23 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HE3 LYS+ 32 18.80 +/- 5.15 0.485% * 0.0278% (0.26 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 32 18.40 +/- 5.40 0.695% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% HD3 LYS+ 81 - HE3 LYS+ 32 21.95 +/- 5.30 0.197% * 0.0139% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1697 (1.63, 2.10, 41.79 ppm): 18 chemical-shift based assignments, quality = 0.708, support = 2.02, residual support = 5.42: HB2 LEU 67 - HB3 LEU 43 6.73 +/- 2.74 12.714% * 47.2175% (0.78 2.55 6.24) = 51.472% kept HB2 LEU 67 - HB2 LEU 43 6.24 +/- 2.33 14.333% * 28.7495% (0.67 1.80 6.24) = 35.330% kept HB3 ARG+ 22 - HB3 LEU 43 10.01 +/- 2.65 6.136% * 9.3365% (0.49 0.80 0.02) = 4.912% kept HB3 ARG+ 22 - HB2 LEU 43 9.78 +/- 2.49 7.358% * 7.1997% (0.42 0.71 0.02) = 4.542% kept HG LEU 23 - HB3 LEU 43 10.94 +/- 3.31 6.811% * 2.6560% (0.82 0.14 0.02) = 1.551% kept HG LEU 23 - HB2 LEU 43 10.77 +/- 3.09 6.605% * 2.2860% (0.71 0.14 0.02) = 1.295% kept HB ILE 100 - HB2 LEU 43 9.71 +/- 3.11 7.911% * 0.3193% (0.67 0.02 0.02) = 0.217% kept HB ILE 100 - HB3 LEU 43 10.54 +/- 3.15 4.671% * 0.3710% (0.78 0.02 0.02) = 0.149% kept HG12 ILE 101 - HB2 LEU 43 11.43 +/- 3.46 4.344% * 0.3193% (0.67 0.02 0.02) = 0.119% kept HB3 MET 97 - HB2 LEU 43 8.36 +/- 2.16 7.738% * 0.1733% (0.36 0.02 0.02) = 0.115% kept HG12 ILE 101 - HB3 LEU 43 12.00 +/- 3.27 2.997% * 0.3710% (0.78 0.02 0.02) = 0.095% HB3 MET 97 - HB3 LEU 43 8.92 +/- 2.17 4.886% * 0.2014% (0.42 0.02 0.02) = 0.084% HG3 LYS+ 78 - HB3 LEU 43 15.51 +/- 4.57 1.419% * 0.2509% (0.53 0.02 0.02) = 0.031% HG3 LYS+ 78 - HB2 LEU 43 15.49 +/- 4.19 1.559% * 0.2160% (0.45 0.02 0.02) = 0.029% HB3 LEU 17 - HB2 LEU 43 10.05 +/- 2.65 4.895% * 0.0549% (0.12 0.02 0.02) = 0.023% HB3 LEU 17 - HB3 LEU 43 10.24 +/- 2.83 3.736% * 0.0638% (0.13 0.02 0.02) = 0.020% HG3 ARG+ 84 - HB3 LEU 43 14.62 +/- 2.71 0.937% * 0.1150% (0.24 0.02 0.02) = 0.009% HG3 ARG+ 84 - HB2 LEU 43 14.58 +/- 2.28 0.949% * 0.0990% (0.21 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 1 structures by 0.10 A, kept. Peak 1698 (1.44, 2.75, 41.95 ppm): 8 chemical-shift based assignments, quality = 0.0363, support = 0.514, residual support = 0.306: HB3 LEU 67 - HE3 LYS+ 20 8.57 +/- 3.87 27.489% * 51.1880% (0.02 0.67 0.37) = 75.905% kept HG3 LYS+ 55 - HE3 LYS+ 20 14.87 +/- 5.52 13.371% * 8.6448% (0.12 0.02 0.35) = 6.235% kept QB ALA 37 - HE3 LYS+ 20 13.04 +/- 2.98 12.189% * 8.0912% (0.02 0.09 0.02) = 5.320% kept HG LEU 90 - HE3 LYS+ 20 16.90 +/- 4.44 7.395% * 9.9661% (0.13 0.02 0.02) = 3.975% kept HB3 LYS+ 60 - HE3 LYS+ 20 15.07 +/- 3.83 4.465% * 9.8779% (0.13 0.02 0.02) = 2.379% kept HG3 LYS+ 108 - HE3 LYS+ 20 19.51 +/- 5.37 8.385% * 5.2434% (0.07 0.02 0.02) = 2.372% kept HD3 LYS+ 44 - HE3 LYS+ 20 15.03 +/- 2.90 6.882% * 5.2434% (0.07 0.02 0.02) = 1.946% kept QG2 THR 38 - HE3 LYS+ 20 10.63 +/- 1.99 19.824% * 1.7454% (0.02 0.02 0.02) = 1.866% kept Distance limit 4.96 A violated in 11 structures by 1.82 A, kept. Not enough quality. Peak unassigned. Peak 1699 (1.39, 2.62, 42.03 ppm): 11 chemical-shift based assignments, quality = 0.268, support = 1.65, residual support = 28.8: O HD3 LYS+ 20 - HE2 LYS+ 20 2.74 +/- 0.25 45.793% * 80.3134% (0.28 10.0 1.50 28.84) = 89.300% kept HB2 LYS+ 20 - HE2 LYS+ 20 3.82 +/- 0.87 22.483% * 12.0608% (0.22 1.0 2.88 28.84) = 6.584% kept HB3 LYS+ 20 - HE2 LYS+ 20 3.88 +/- 0.94 23.225% * 7.2804% (0.13 1.0 2.97 28.84) = 4.106% kept QG2 THR 39 - HE2 LYS+ 20 11.13 +/- 2.62 1.672% * 0.0752% (0.20 1.0 0.02 0.02) = 0.003% QB ALA 42 - HE2 LYS+ 20 10.30 +/- 2.24 1.768% * 0.0619% (0.16 1.0 0.02 0.02) = 0.003% QG2 THR 38 - HE2 LYS+ 20 10.19 +/- 2.20 1.419% * 0.0533% (0.14 1.0 0.02 0.02) = 0.002% QB ALA 37 - HE2 LYS+ 20 12.57 +/- 3.18 1.241% * 0.0533% (0.14 1.0 0.02 0.02) = 0.002% HG2 LYS+ 78 - HE2 LYS+ 20 17.28 +/- 4.17 0.348% * 0.0533% (0.14 1.0 0.02 0.02) = 0.000% QB ALA 91 - HE2 LYS+ 20 11.69 +/- 2.96 1.060% * 0.0148% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE2 LYS+ 20 15.05 +/- 3.16 0.583% * 0.0169% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE2 LYS+ 20 19.54 +/- 5.23 0.407% * 0.0169% (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): 10 chemical-shift based assignments, quality = 0.263, support = 4.15, residual support = 29.6: T HB ILE 68 - HB2 LEU 43 3.57 +/- 1.09 45.479% * 41.7298% (0.23 10.00 4.31 29.70) = 50.177% kept T HB ILE 68 - HB3 LEU 43 4.07 +/- 1.26 34.837% * 53.5822% (0.29 10.00 4.02 29.70) = 49.352% kept HB2 LEU 74 - HB3 LEU 43 10.82 +/- 3.16 4.409% * 2.2444% (0.83 1.00 0.30 4.17) = 0.262% kept HB3 LYS+ 66 - HB2 LEU 43 8.74 +/- 1.76 4.522% * 0.8023% (0.62 1.00 0.14 0.02) = 0.096% HB3 LYS+ 66 - HB3 LEU 43 9.12 +/- 1.67 3.553% * 0.9338% (0.80 1.00 0.13 0.02) = 0.088% HB2 LEU 74 - HB2 LEU 43 10.45 +/- 2.78 3.372% * 0.1173% (0.64 1.00 0.02 4.17) = 0.010% HG3 PRO 59 - HB3 LEU 43 15.66 +/- 3.62 1.329% * 0.1675% (0.92 1.00 0.02 0.02) = 0.006% HG3 PRO 59 - HB2 LEU 43 15.34 +/- 3.48 1.156% * 0.1305% (0.72 1.00 0.02 0.02) = 0.004% QG2 THR 106 - HB3 LEU 43 17.68 +/- 3.32 0.687% * 0.1642% (0.90 1.00 0.02 0.02) = 0.003% QG2 THR 106 - HB2 LEU 43 17.43 +/- 3.09 0.656% * 0.1279% (0.70 1.00 0.02 0.02) = 0.002% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1706 (0.87, 1.17, 41.85 ppm): 6 chemical-shift based assignments, quality = 0.587, support = 0.391, residual support = 1.64: QG2 ILE 100 - HB ILE 68 8.35 +/- 2.92 26.376% * 78.9152% (0.61 0.44 1.87) = 87.840% kept HB ILE 101 - HB ILE 68 11.37 +/- 3.12 10.205% * 10.1950% (0.36 0.09 0.02) = 4.390% kept QG1 VAL 40 - HB ILE 68 7.80 +/- 1.38 24.343% * 3.0477% (0.51 0.02 0.02) = 3.131% kept QG2 VAL 47 - HB ILE 68 8.83 +/- 2.89 19.856% * 2.7638% (0.47 0.02 0.02) = 2.316% kept QD1 LEU 90 - HB ILE 68 12.29 +/- 3.04 12.813% * 3.5135% (0.59 0.02 0.02) = 1.900% kept QG1 VAL 80 - HB ILE 68 11.91 +/- 2.33 6.407% * 1.5648% (0.26 0.02 0.02) = 0.423% kept Distance limit 5.50 A violated in 2 structures by 0.39 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): 8 chemical-shift based assignments, quality = 0.225, support = 1.92, residual support = 7.96: QD1 ILE 68 - HE3 LYS+ 20 6.12 +/- 2.45 27.099% * 83.2289% (0.24 2.05 8.74) = 90.949% kept HG LEU 67 - HE3 LYS+ 20 9.35 +/- 4.04 17.182% * 6.1965% (0.04 0.99 0.37) = 4.293% kept HG3 LYS+ 66 - HE3 LYS+ 20 10.85 +/- 3.81 11.289% * 8.2187% (0.19 0.25 0.02) = 3.741% kept HG LEU 74 - HE3 LYS+ 20 9.97 +/- 4.18 15.105% * 0.6801% (0.20 0.02 0.02) = 0.414% kept QG2 VAL 40 - HE3 LYS+ 20 11.17 +/- 2.86 11.865% * 0.7702% (0.22 0.02 0.02) = 0.368% kept QG2 ILE 101 - HE3 LYS+ 20 8.73 +/- 1.73 9.300% * 0.3347% (0.10 0.02 0.02) = 0.126% kept QG2 ILE 48 - HE3 LYS+ 20 10.85 +/- 2.37 5.287% * 0.4284% (0.12 0.02 0.02) = 0.091% HG2 PRO 59 - HE3 LYS+ 20 17.39 +/- 5.21 2.873% * 0.1426% (0.04 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 1 structures by 0.26 A, kept. Peak 1709 (0.73, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1710 (0.75, 1.17, 41.89 ppm): 6 chemical-shift based assignments, quality = 0.353, support = 6.06, residual support = 41.2: O QD1 ILE 68 - HB ILE 68 2.65 +/- 0.42 66.193% * 73.3404% (0.35 10.0 6.24 42.76) = 96.131% kept HG12 ILE 100 - HB ILE 68 8.47 +/- 3.62 20.241% * 6.9352% (0.38 1.0 1.74 1.87) = 2.780% kept HG3 LYS+ 66 - HB ILE 68 8.51 +/- 1.46 3.045% * 10.2899% (0.62 1.0 1.57 0.02) = 0.620% kept HG3 LYS+ 44 - HB ILE 68 9.21 +/- 1.17 2.500% * 9.3685% (0.62 1.0 1.43 0.25) = 0.464% kept QG2 VAL 40 - HB ILE 68 7.99 +/- 1.32 3.811% * 0.0408% (0.19 1.0 0.02 0.02) = 0.003% HG LEU 74 - HB ILE 68 8.31 +/- 1.98 4.211% * 0.0252% (0.12 1.0 0.02 12.25) = 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 = 0.488, support = 2.91, residual support = 50.5: O QD2 LEU 43 - HB3 LEU 43 2.46 +/- 0.44 52.706% * 56.2177% (0.54 10.0 2.47 50.54) = 58.864% kept O QD2 LEU 43 - HB2 LEU 43 2.58 +/- 0.41 47.294% * 43.7823% (0.42 10.0 3.55 50.54) = 41.136% 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 = 0.251, support = 3.48, residual support = 37.4: O QG2 ILE 68 - HB ILE 68 2.11 +/- 0.02 69.960% * 30.0494% (0.17 10.0 1.00 3.07 42.76) = 72.249% kept QD2 LEU 43 - HB ILE 68 4.60 +/- 1.37 24.040% * 21.4964% (0.58 1.0 1.00 4.12 29.70) = 17.760% kept T QD2 LEU 74 - HB ILE 68 6.20 +/- 2.13 6.000% * 48.4542% (0.27 1.0 10.00 5.33 12.25) = 9.991% 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 = 5.58, residual support = 25.4: T QD1 LEU 43 - HB ILE 68 3.24 +/- 0.85 75.363% * 50.0000% (0.18 10.00 6.18 29.70) = 75.363% kept T QD1 LEU 74 - HB ILE 68 6.43 +/- 1.88 24.637% * 50.0000% (0.18 10.00 3.74 12.25) = 24.637% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1715 (9.32, 1.92, 41.46 ppm): 2 chemical-shift based assignments, quality = 0.25, support = 5.9, residual support = 74.0: O HN ILE 29 - HB ILE 29 2.97 +/- 0.51 84.706% * 96.7635% (0.25 10.0 5.92 74.43) = 99.400% kept HN ILE 29 - HB2 LEU 23 6.94 +/- 1.71 15.294% * 3.2365% (0.10 1.0 1.74 10.96) = 0.600% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1717 (2.54, 2.54, 41.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 8 chemical-shift based assignments, quality = 0.44, support = 1.7, residual support = 3.62: HB3 GLU- 50 - HB2 LEU 23 5.27 +/- 3.06 38.039% * 45.9662% (0.48 2.01 3.92) = 64.801% kept HB3 GLU- 50 - HB ILE 29 7.03 +/- 3.78 21.622% * 22.8126% (0.34 1.41 4.46) = 18.280% kept HB ILE 48 - HB ILE 29 8.92 +/- 2.59 16.344% * 15.1266% (0.34 0.94 2.84) = 9.163% kept HB ILE 48 - HB2 LEU 23 10.42 +/- 3.12 13.329% * 15.4824% (0.48 0.68 0.02) = 7.648% kept HB3 GLU- 18 - HB ILE 29 11.27 +/- 2.53 6.619% * 0.3954% (0.06 0.13 0.02) = 0.097% HB VAL 94 - HB ILE 29 13.92 +/- 3.49 2.284% * 0.0539% (0.06 0.02 0.02) = 0.005% HB3 GLU- 18 - HB2 LEU 23 15.92 +/- 2.37 1.100% * 0.0866% (0.09 0.02 0.02) = 0.004% HB VAL 94 - HB2 LEU 23 18.21 +/- 2.70 0.663% * 0.0763% (0.08 0.02 0.02) = 0.002% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1724 (1.71, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1725 (7.54, 2.64, 41.23 ppm): 2 chemical-shift based assignments, quality = 0.164, support = 4.31, residual support = 37.3: O HN ASP- 82 - HB3 ASP- 82 2.73 +/- 0.40 99.175% * 99.9455% (0.16 10.0 4.31 37.26) = 100.000% kept HN VAL 65 - HB3 ASP- 82 17.78 +/- 4.45 0.825% * 0.0545% (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 1726 (7.55, 2.17, 41.26 ppm): 2 chemical-shift based assignments, quality = 0.091, support = 4.0, residual support = 37.3: O HN ASP- 82 - HB2 ASP- 82 3.54 +/- 0.34 98.682% * 99.7823% (0.09 10.0 4.00 37.26) = 99.997% kept HN VAL 65 - HB2 ASP- 82 17.70 +/- 4.05 1.318% * 0.2177% (0.20 1.0 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1727 (4.22, 2.65, 41.19 ppm): 8 chemical-shift based assignments, quality = 0.0531, support = 3.31, residual support = 37.2: O T HA ASP- 82 - HB3 ASP- 82 2.90 +/- 0.20 94.032% * 98.3125% (0.05 10.0 10.00 3.31 37.26) = 99.983% kept HA ALA 42 - HB3 ASP- 82 16.64 +/- 4.31 1.567% * 0.3122% (0.17 1.0 1.00 0.02 0.02) = 0.005% HA GLU- 18 - HB3 ASP- 82 15.80 +/- 4.42 1.021% * 0.2940% (0.16 1.0 1.00 0.02 0.02) = 0.003% HB3 SER 49 - HB3 ASP- 82 17.05 +/- 4.05 0.915% * 0.3013% (0.16 1.0 1.00 0.02 0.02) = 0.003% HA SER 49 - HB3 ASP- 82 17.36 +/- 3.84 0.741% * 0.2857% (0.15 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 54 - HB3 ASP- 82 22.65 +/- 4.47 0.382% * 0.2661% (0.14 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 ASP- 82 24.99 +/- 9.08 0.737% * 0.1087% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA PRO 59 - HB3 ASP- 82 20.36 +/- 4.98 0.607% * 0.1195% (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 1728 (4.21, 2.17, 41.22 ppm): 8 chemical-shift based assignments, quality = 0.211, support = 3.24, residual support = 37.3: O HA ASP- 82 - HB2 ASP- 82 2.69 +/- 0.22 82.963% * 99.6122% (0.21 10.0 3.24 37.26) = 99.992% kept HA VAL 73 - HB2 ASP- 82 9.29 +/- 2.29 12.727% * 0.0286% (0.06 1.0 0.02 0.02) = 0.004% HA ALA 42 - HB2 ASP- 82 16.31 +/- 4.25 1.273% * 0.0834% (0.18 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HB2 ASP- 82 16.52 +/- 4.09 0.672% * 0.0920% (0.19 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HB2 ASP- 82 19.32 +/- 4.23 0.657% * 0.0697% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HB2 ASP- 82 15.12 +/- 4.78 0.954% * 0.0431% (0.09 1.0 0.02 0.02) = 0.000% HA SER 49 - HB2 ASP- 82 16.81 +/- 3.80 0.519% * 0.0392% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB2 ASP- 82 22.21 +/- 4.34 0.235% * 0.0319% (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 1730 (2.97, 1.92, 41.19 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 3.94, residual support = 43.3: HB2 PHE 21 - HB ILE 29 3.78 +/- 1.27 84.033% * 95.4773% (0.88 3.95 43.46) = 99.568% kept HE3 LYS+ 55 - HB ILE 29 12.90 +/- 3.59 7.653% * 4.1902% (0.46 0.33 0.20) = 0.398% kept HB3 ASN 76 - HB ILE 29 16.45 +/- 4.24 8.314% * 0.3325% (0.61 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 1732 (2.65, 2.17, 41.24 ppm): 1 chemical-shift based assignment, quality = 0.23, support = 3.56, residual support = 37.3: O T HB3 ASP- 82 - HB2 ASP- 82 1.75 +/- 0.00 100.000% *100.0000% (0.23 10.0 10.00 3.56 37.26) = 100.000% kept Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.17, 2.65, 41.23 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 3.56, residual support = 37.3: O T HB2 ASP- 82 - HB3 ASP- 82 1.75 +/- 0.00 95.501% * 99.5491% (0.25 10.0 10.00 3.56 37.26) = 99.997% kept HG2 GLN 102 - HB3 ASP- 82 17.64 +/- 5.87 1.039% * 0.1016% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - HB3 ASP- 82 7.85 +/- 2.09 1.812% * 0.0293% (0.07 1.0 1.00 0.02 2.54) = 0.001% HB3 GLU- 75 - HB3 ASP- 82 10.28 +/- 2.30 0.841% * 0.0429% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HB3 ASP- 82 17.13 +/- 5.24 0.274% * 0.1016% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 82 20.79 +/- 8.18 0.313% * 0.0843% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 82 19.81 +/- 7.42 0.220% * 0.0913% (0.23 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 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): 8 chemical-shift based assignments, quality = 0.862, support = 5.27, residual support = 74.4: O QG2 ILE 29 - HB ILE 29 2.11 +/- 0.02 56.542% * 52.0487% (0.89 10.0 5.10 74.43) = 65.312% kept O HG12 ILE 29 - HB ILE 29 2.57 +/- 0.23 32.741% * 47.7278% (0.81 10.0 5.59 74.43) = 34.680% kept QD1 LEU 17 - HB ILE 29 9.43 +/- 4.05 5.658% * 0.0289% (0.49 1.0 0.02 7.22) = 0.004% HG12 ILE 68 - HB ILE 29 7.45 +/- 2.36 3.124% * 0.0520% (0.89 1.0 0.02 0.02) = 0.004% QG2 VAL 62 - HB ILE 29 13.43 +/- 3.86 0.667% * 0.0493% (0.84 1.0 0.02 0.02) = 0.001% HG3 LYS+ 63 - HB ILE 29 16.84 +/- 3.38 0.208% * 0.0545% (0.93 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 29 14.58 +/- 3.08 0.300% * 0.0312% (0.53 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB ILE 29 10.94 +/- 2.49 0.760% * 0.0074% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.26 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 2 chemical-shift based assignments, quality = 0.538, support = 2.31, residual support = 24.3: O HA ASP- 25 - HB3 ASP- 25 2.84 +/- 0.21 99.441% * 99.9781% (0.54 10.0 2.31 24.31) = 100.000% kept HA LYS+ 72 - HB3 ASP- 25 20.28 +/- 4.07 0.559% * 0.0219% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1751 (4.60, 2.62, 40.12 ppm): 1 chemical-shift based assignment, quality = 0.625, support = 2.31, residual support = 24.3: O HA ASP- 25 - HB2 ASP- 25 2.76 +/- 0.22 100.000% *100.0000% (0.62 10.0 2.31 24.31) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1753 (2.63, 3.10, 40.14 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 2.0, residual support = 24.3: O T HB2 ASP- 25 - HB3 ASP- 25 1.75 +/- 0.00 99.055% * 99.7342% (0.42 10.0 10.00 2.00 24.31) = 99.999% kept HB3 ASP- 82 - HB3 ASP- 25 21.75 +/- 6.72 0.485% * 0.1213% (0.51 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 20 - HB3 ASP- 25 14.03 +/- 2.67 0.262% * 0.1054% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 25 22.50 +/- 5.07 0.198% * 0.0390% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 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): 4 chemical-shift based assignments, quality = 0.31, support = 2.0, residual support = 24.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 99.244% * 99.6069% (0.31 10.0 10.00 2.00 24.31) = 99.999% kept HA VAL 47 - HB2 ASP- 25 12.68 +/- 3.34 0.535% * 0.1421% (0.44 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 108 - HB2 ASP- 25 22.73 +/- 8.00 0.152% * 0.1200% (0.37 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 21.78 +/- 3.56 0.069% * 0.1309% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1756 (2.99, 2.98, 39.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1757 (2.76, 2.98, 39.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1758 (0.95, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1759 (0.95, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1760 (2.99, 2.76, 39.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1762 (3.15, 3.15, 39.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1763 (3.15, 2.89, 39.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1764 (2.91, 3.15, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1765 (8.23, 4.37, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1766 (8.24, 1.74, 38.80 ppm): 7 chemical-shift based assignments, quality = 0.501, support = 6.22, residual support = 50.3: HN SER 49 - HB ILE 48 3.33 +/- 0.59 73.003% * 84.8333% (0.50 6.39 51.50) = 96.995% kept HN LEU 67 - HB ILE 48 9.31 +/- 3.40 13.474% * 14.0467% (0.67 0.79 12.60) = 2.964% kept HN GLY 58 - HB ILE 48 12.95 +/- 4.39 4.058% * 0.3231% (0.60 0.02 0.02) = 0.021% HN LYS+ 81 - HB ILE 48 15.40 +/- 3.09 1.310% * 0.3570% (0.67 0.02 0.02) = 0.007% HN VAL 94 - HB ILE 48 14.48 +/- 4.10 5.967% * 0.0765% (0.14 0.02 0.02) = 0.007% HN THR 106 - HB ILE 48 19.45 +/- 5.71 0.959% * 0.2956% (0.55 0.02 0.02) = 0.004% HN VAL 105 - HB ILE 48 17.16 +/- 5.40 1.228% * 0.0677% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1767 (8.20, 2.80, 38.93 ppm): 4 chemical-shift based assignments, quality = 0.149, support = 0.0802, residual support = 0.02: HN VAL 94 - HB3 ASN 89 9.32 +/- 2.22 46.562% * 51.5881% (0.12 0.10 0.02) = 72.892% kept HN ALA 33 - HB3 ASN 89 16.78 +/- 5.74 17.935% * 21.2129% (0.26 0.02 0.02) = 11.545% kept HN GLU- 45 - HB3 ASN 89 15.44 +/- 5.12 23.342% * 16.2837% (0.20 0.02 0.02) = 11.534% kept HN VAL 105 - HB3 ASN 89 22.10 +/- 5.58 12.161% * 10.9153% (0.13 0.02 0.02) = 4.028% kept Distance limit 5.50 A violated in 12 structures by 2.79 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1768 (7.64, 2.80, 38.93 ppm): 3 chemical-shift based assignments, quality = 0.0751, support = 0.02, residual support = 0.02: HN TYR 83 - HB3 ASN 89 12.17 +/- 2.66 58.179% * 23.5890% (0.05 0.02 0.02) = 47.662% kept HD21 ASN 57 - HB3 ASN 89 25.34 +/- 8.56 18.621% * 58.0195% (0.12 0.02 0.02) = 37.520% kept HN ASP- 25 - HB3 ASN 89 20.72 +/- 6.53 23.200% * 18.3915% (0.04 0.02 0.02) = 14.818% kept Distance limit 5.42 A violated in 19 structures by 5.71 A, eliminated. Peak unassigned. Peak 1769 (7.07, 2.33, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 3.67, residual support = 70.3: O T QD TYR 83 - HB2 TYR 83 2.49 +/- 0.18 99.148% * 99.9745% (0.30 10.0 10.00 3.67 70.32) = 100.000% kept QE PHE 21 - HB2 TYR 83 13.26 +/- 2.10 0.852% * 0.0255% (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 1770 (6.89, 2.79, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.25, support = 0.02, residual support = 0.02: QD PHE 21 - HB3 ASN 89 13.29 +/- 4.58 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 18 structures by 7.79 A, eliminated. Peak unassigned. Peak 1771 (4.72, 2.80, 38.92 ppm): 3 chemical-shift based assignments, quality = 0.275, support = 0.02, residual support = 0.02: HA PRO 31 - HB3 ASN 89 14.70 +/- 5.56 35.444% * 38.4164% (0.31 0.02 0.02) = 40.468% kept HA2 GLY 30 - HB3 ASN 89 15.18 +/- 7.09 37.858% * 32.1594% (0.26 0.02 0.02) = 36.185% kept HA THR 39 - HB3 ASN 89 18.72 +/- 4.11 26.698% * 29.4242% (0.24 0.02 0.02) = 23.347% kept Distance limit 4.70 A violated in 17 structures by 7.28 A, eliminated. Peak unassigned. 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): 1 chemical-shift based assignment, quality = 0.334, support = 3.0, residual support = 70.3: O T HB3 TYR 83 - HB2 TYR 83 1.75 +/- 0.00 100.000% *100.0000% (0.33 10.0 10.00 3.00 70.32) = 100.000% kept Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1779 (2.81, 2.75, 39.03 ppm): 1 diagonal assignment: HB3 ASN 89 - HB3 ASN 89 (0.01) kept Peak 1781 (2.79, 2.82, 39.01 ppm): 1 diagonal assignment: HB3 ASN 89 - HB3 ASN 89 (0.06) kept Peak 1786 (2.33, 3.35, 39.10 ppm): 4 chemical-shift based assignments, quality = 0.36, support = 3.0, residual support = 70.3: O T HB2 TYR 83 - HB3 TYR 83 1.75 +/- 0.00 99.230% * 99.8684% (0.36 10.0 10.00 3.00 70.32) = 100.000% kept HB3 PRO 86 - HB3 TYR 83 11.70 +/- 1.00 0.379% * 0.0496% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 50 - HB3 TYR 83 16.32 +/- 2.79 0.167% * 0.0618% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 TYR 83 17.86 +/- 4.69 0.224% * 0.0202% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.628, support = 5.68, residual support = 133.4: O T QD1 ILE 48 - HB ILE 48 2.59 +/- 0.45 36.769% * 42.5895% (0.70 10.0 10.00 6.04 133.42) = 47.546% kept O HG12 ILE 48 - HB ILE 48 2.70 +/- 0.21 28.466% * 42.5895% (0.70 10.0 1.00 5.12 133.42) = 36.810% kept O HG13 ILE 48 - HB ILE 48 2.61 +/- 0.32 34.765% * 14.8211% (0.24 10.0 1.00 5.91 133.42) = 15.644% 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 = 5.87, residual support = 129.4: O HN ILE 48 - HB ILE 48 2.98 +/- 0.55 75.773% * 80.2279% (0.53 10.0 5.94 133.42) = 96.516% kept HN VAL 47 - HB ILE 48 5.70 +/- 0.67 11.345% * 19.0436% (0.62 1.0 4.07 19.49) = 3.430% kept HN ARG+ 84 - HB ILE 48 11.78 +/- 3.89 5.633% * 0.5463% (0.65 1.0 0.11 0.02) = 0.049% QD PHE 34 - HB ILE 48 13.31 +/- 2.11 1.216% * 0.0848% (0.56 1.0 0.02 0.02) = 0.002% HZ2 TRP 51 - HB ILE 48 12.04 +/- 2.83 2.135% * 0.0325% (0.22 1.0 0.02 0.02) = 0.001% QE PHE 34 - HB ILE 48 12.15 +/- 2.69 1.959% * 0.0325% (0.22 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HB ILE 48 13.31 +/- 3.66 1.940% * 0.0325% (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 1792 (2.99, 2.98, 38.76 ppm): 1 diagonal assignment: HB3 ASN 76 - HB3 ASN 76 (0.87) kept Peak 1795 (1.80, 1.80, 38.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1798 (1.47, 1.80, 38.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1799 (0.82, 1.80, 38.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1800 (0.73, 1.74, 38.76 ppm): 8 chemical-shift based assignments, quality = 0.436, support = 6.83, residual support = 133.4: O QG2 ILE 48 - HB ILE 48 2.11 +/- 0.02 71.243% * 99.3305% (0.44 10.0 6.83 133.42) = 99.970% kept QG2 ILE 101 - HB ILE 48 11.40 +/- 4.36 12.958% * 0.0819% (0.36 1.0 0.02 0.02) = 0.015% HG LEU 67 - HB ILE 48 9.29 +/- 4.14 9.485% * 0.0361% (0.16 1.0 0.02 12.60) = 0.005% HG LEU 74 - HB ILE 48 11.62 +/- 3.47 1.683% * 0.1368% (0.60 1.0 0.02 0.02) = 0.003% QD1 ILE 68 - HB ILE 48 8.97 +/- 1.93 1.641% * 0.1368% (0.60 1.0 0.02 0.02) = 0.003% HG3 LYS+ 66 - HB ILE 48 11.63 +/- 4.59 1.857% * 0.0935% (0.41 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HB ILE 48 12.56 +/- 1.88 0.465% * 0.1443% (0.63 1.0 0.02 0.02) = 0.001% HG2 PRO 59 - HB ILE 48 13.24 +/- 3.95 0.667% * 0.0402% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 5.36 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): 13 chemical-shift based assignments, quality = 0.216, support = 2.14, residual support = 10.3: HA GLU- 56 - HG3 GLU- 64 8.84 +/- 5.33 21.516% * 44.9289% (0.16 2.90 4.31) = 47.247% kept HA VAL 65 - HG3 GLU- 64 5.35 +/- 1.00 22.282% * 42.3169% (0.29 1.55 17.92) = 46.086% kept HA PRO 59 - HG3 GLU- 64 6.89 +/- 2.45 16.146% * 6.2872% (0.06 1.16 0.86) = 4.961% kept HA GLU- 75 - HG3 GLU- 64 14.69 +/- 5.54 6.946% * 2.9272% (0.23 0.13 0.02) = 0.994% kept HD3 PRO 59 - HG3 GLU- 64 7.80 +/- 2.85 10.686% * 0.5461% (0.29 0.02 0.86) = 0.285% kept HA SER 85 - HG3 GLU- 64 18.19 +/- 6.34 8.664% * 0.5461% (0.29 0.02 0.02) = 0.231% kept HA PRO 52 - HG3 GLU- 64 11.49 +/- 4.27 3.512% * 0.5461% (0.29 0.02 0.02) = 0.094% HA ARG+ 84 - HG3 GLU- 64 18.30 +/- 5.19 1.235% * 0.5425% (0.29 0.02 0.02) = 0.033% HA ALA 91 - HG3 GLU- 64 19.59 +/- 4.83 0.818% * 0.5425% (0.29 0.02 0.02) = 0.022% HA PRO 104 - HG3 GLU- 64 16.09 +/- 7.27 5.489% * 0.0741% (0.04 0.02 0.02) = 0.020% HA LEU 90 - HG3 GLU- 64 19.67 +/- 4.83 0.693% * 0.2664% (0.14 0.02 0.02) = 0.009% HA LYS+ 108 - HG3 GLU- 64 21.86 +/- 7.72 1.506% * 0.1219% (0.06 0.02 0.02) = 0.009% HA THR 106 - HG3 GLU- 64 19.84 +/- 7.24 0.506% * 0.3541% (0.19 0.02 0.02) = 0.009% 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): 9 chemical-shift based assignments, quality = 0.141, support = 0.02, residual support = 1.09: T HG3 PRO 86 - HG3 GLU- 64 20.05 +/- 7.34 10.007% * 67.2459% (0.15 10.00 0.02 0.02) = 61.171% kept HB VAL 62 - HG3 GLU- 64 8.29 +/- 1.20 25.820% * 6.7246% (0.15 1.00 0.02 6.77) = 15.783% kept HB3 GLU- 75 - HG3 GLU- 64 14.73 +/- 5.24 13.273% * 5.0173% (0.11 1.00 0.02 0.02) = 6.054% kept HB2 GLU- 45 - HG3 GLU- 64 12.67 +/- 3.10 9.382% * 7.0458% (0.16 1.00 0.02 0.02) = 6.009% kept HB3 GLU- 107 - HG3 GLU- 64 20.49 +/- 7.70 7.837% * 4.3117% (0.10 1.00 0.02 0.02) = 3.071% kept HB3 GLU- 45 - HG3 GLU- 64 12.35 +/- 3.20 10.536% * 3.1871% (0.07 1.00 0.02 0.02) = 3.052% kept HG3 ARG+ 53 - HG3 GLU- 64 12.74 +/- 3.09 10.807% * 2.9225% (0.07 1.00 0.02 0.02) = 2.871% kept HB2 LYS+ 44 - HG3 GLU- 64 14.05 +/- 3.32 7.927% * 1.7726% (0.04 1.00 0.02 0.02) = 1.277% kept HB3 PRO 31 - HG3 GLU- 64 15.57 +/- 2.47 4.411% * 1.7726% (0.04 1.00 0.02 0.02) = 0.711% kept Distance limit 4.86 A violated in 16 structures by 2.11 A, eliminated. 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): 2 chemical-shift based assignments, quality = 0.119, support = 1.89, residual support = 19.4: O HD21 ASN 57 - HB3 ASN 57 2.44 +/- 0.36 99.690% * 99.9215% (0.12 10.0 1.89 19.37) = 100.000% kept HN TYR 83 - HB3 ASN 57 22.34 +/- 4.60 0.310% * 0.0785% (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 1809 (4.40, 2.90, 37.38 ppm): 8 chemical-shift based assignments, quality = 0.0957, support = 2.74, residual support = 19.4: O HA ASN 57 - HB3 ASN 57 2.86 +/- 0.19 85.980% * 99.3488% (0.10 10.0 2.74 19.37) = 99.982% kept HA TRP 51 - HB3 ASN 57 11.97 +/- 3.81 5.620% * 0.1522% (0.15 1.0 0.02 0.02) = 0.010% HA LYS+ 60 - HB3 ASN 57 9.55 +/- 1.38 3.153% * 0.0756% (0.07 1.0 0.02 0.02) = 0.003% HA SER 88 - HB3 ASN 57 23.64 +/- 9.62 1.999% * 0.0832% (0.08 1.0 0.02 0.02) = 0.002% HA LYS+ 66 - HB3 ASN 57 14.87 +/- 3.17 1.606% * 0.0684% (0.07 1.0 0.02 0.02) = 0.001% HA THR 24 - HB3 ASN 57 17.77 +/- 3.29 0.706% * 0.1255% (0.12 1.0 0.02 0.02) = 0.001% HA ALA 37 - HB3 ASN 57 24.28 +/- 5.37 0.530% * 0.0911% (0.09 1.0 0.02 0.02) = 0.001% HA THR 38 - HB3 ASN 57 22.27 +/- 5.01 0.406% * 0.0553% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1810 (2.90, 2.90, 37.37 ppm): 1 diagonal assignment: HB3 ASN 57 - HB3 ASN 57 (0.08) kept Peak 1812 (8.50, 2.22, 37.05 ppm): 10 chemical-shift based assignments, quality = 0.336, support = 5.88, residual support = 60.8: HN GLU- 18 - HG3 GLU- 18 4.30 +/- 0.52 73.036% * 99.4612% (0.34 5.88 60.84) = 99.977% kept HN GLY 92 - HG3 GLU- 18 13.12 +/- 4.95 6.933% * 0.0941% (0.09 0.02 0.02) = 0.009% HN GLU- 18 - HG3 GLU- 107 20.91 +/- 6.24 1.891% * 0.1380% (0.14 0.02 0.02) = 0.004% HN GLU- 18 - HG3 GLU- 75 13.33 +/- 2.89 3.860% * 0.0605% (0.06 0.02 0.02) = 0.003% HN GLU- 18 - HG2 GLU- 56 17.61 +/- 4.31 2.149% * 0.0761% (0.08 0.02 0.02) = 0.002% HN GLY 92 - HG3 GLU- 107 25.33 +/- 8.24 3.442% * 0.0384% (0.04 0.02 0.02) = 0.002% HN GLU- 18 - HG3 GLU- 54 19.33 +/- 4.68 1.685% * 0.0732% (0.07 0.02 0.02) = 0.002% HN GLY 92 - HG3 GLU- 75 14.04 +/- 2.79 3.562% * 0.0168% (0.02 0.02 0.02) = 0.001% HN GLY 92 - HG2 GLU- 56 21.14 +/- 5.92 2.832% * 0.0212% (0.02 0.02 0.02) = 0.001% HN GLY 92 - HG3 GLU- 54 24.17 +/- 4.54 0.610% * 0.0204% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1814 (8.22, 2.46, 36.88 ppm): 14 chemical-shift based assignments, quality = 0.402, support = 4.17, residual support = 30.7: HN GLU- 45 - HG3 GLU- 45 3.59 +/- 0.88 26.043% * 42.6302% (0.46 4.88 35.95) = 51.877% kept HN GLU- 45 - HG2 GLU- 45 3.72 +/- 0.97 24.796% * 24.0905% (0.26 4.90 35.95) = 27.912% kept HN SER 49 - HG3 GLU- 45 5.28 +/- 1.94 15.813% * 14.1689% (0.58 1.28 11.30) = 10.469% kept HN SER 49 - HG2 GLU- 45 5.29 +/- 1.85 15.600% * 10.0583% (0.33 1.62 11.30) = 7.332% kept HN LEU 67 - HG3 GLU- 45 8.98 +/- 3.43 6.203% * 5.1568% (0.40 0.67 0.46) = 1.495% kept HN LEU 67 - HG2 GLU- 45 9.06 +/- 3.80 7.151% * 2.6416% (0.23 0.61 0.46) = 0.883% kept HN GLY 58 - HG3 GLU- 45 14.12 +/- 3.83 1.086% * 0.1848% (0.48 0.02 0.02) = 0.009% HN VAL 94 - HG3 GLU- 45 15.16 +/- 3.23 0.655% * 0.2349% (0.61 0.02 0.02) = 0.007% HN GLY 58 - HG2 GLU- 45 14.04 +/- 3.66 0.895% * 0.1040% (0.27 0.02 0.02) = 0.004% HN VAL 94 - HG2 GLU- 45 15.39 +/- 3.39 0.515% * 0.1322% (0.35 0.02 0.02) = 0.003% HN VAL 105 - HG3 GLU- 45 18.03 +/- 5.01 0.298% * 0.2282% (0.60 0.02 0.02) = 0.003% HN LYS+ 81 - HG3 GLU- 45 16.72 +/- 4.04 0.312% * 0.1543% (0.40 0.02 0.02) = 0.002% HN VAL 105 - HG2 GLU- 45 17.85 +/- 5.11 0.338% * 0.1284% (0.34 0.02 0.02) = 0.002% HN LYS+ 81 - HG2 GLU- 45 16.96 +/- 3.78 0.297% * 0.0868% (0.23 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1815 (8.23, 2.13, 36.88 ppm): 8 chemical-shift based assignments, quality = 0.404, support = 1.5, residual support = 0.729: HN GLY 58 - HG3 GLU- 56 5.66 +/- 2.22 36.751% * 44.2123% (0.40 1.72 0.96) = 55.578% kept HN SER 49 - HG3 GLU- 56 9.05 +/- 5.30 31.478% * 33.9414% (0.44 1.21 0.45) = 36.545% kept HN GLU- 45 - HG3 GLU- 56 10.84 +/- 4.04 11.125% * 19.9589% (0.22 1.43 0.44) = 7.595% kept HN VAL 105 - HG3 GLU- 56 15.90 +/- 7.43 10.286% * 0.4166% (0.33 0.02 0.02) = 0.147% kept HN LEU 67 - HG3 GLU- 56 12.02 +/- 3.20 6.349% * 0.4594% (0.36 0.02 0.02) = 0.100% HN VAL 94 - HG3 GLU- 56 20.82 +/- 5.82 1.031% * 0.4385% (0.34 0.02 0.02) = 0.015% HN LYS+ 81 - HG3 GLU- 56 20.93 +/- 5.42 0.788% * 0.4594% (0.36 0.02 0.02) = 0.012% HN THR 106 - HG3 GLU- 56 18.47 +/- 7.34 2.191% * 0.1135% (0.09 0.02 0.02) = 0.009% 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): 10 chemical-shift based assignments, quality = 0.361, support = 3.99, residual support = 15.0: O HA GLU- 107 - HG3 GLU- 107 3.30 +/- 0.41 73.164% * 86.6610% (0.36 10.0 4.01 15.36) = 97.186% kept HA MET 97 - HG3 GLU- 18 7.91 +/- 2.82 14.151% * 12.9461% (0.32 1.0 3.40 3.31) = 2.808% kept HA GLU- 107 - HG3 GLU- 18 21.84 +/- 6.68 0.846% * 0.1551% (0.65 1.0 0.02 0.02) = 0.002% HA MET 97 - HG3 GLU- 75 15.28 +/- 3.26 7.425% * 0.0159% (0.07 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HG3 GLU- 54 21.64 +/- 8.23 0.798% * 0.0683% (0.29 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HG2 GLU- 56 19.80 +/- 7.58 0.884% * 0.0303% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 75 20.94 +/- 6.83 0.680% * 0.0324% (0.14 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 107 22.53 +/- 5.12 0.503% * 0.0426% (0.18 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 54 20.65 +/- 4.19 0.484% * 0.0335% (0.14 1.0 0.02 0.02) = 0.000% HA MET 97 - HG2 GLU- 56 18.15 +/- 4.58 1.064% * 0.0149% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1818 (4.81, 1.89, 37.06 ppm): 2 chemical-shift based assignments, quality = 0.371, support = 1.45, residual support = 3.29: HA MET 97 - HG2 GLU- 18 7.60 +/- 3.25 81.233% * 97.8054% (0.37 1.45 3.31) = 99.484% kept HA GLU- 107 - HG2 GLU- 18 21.62 +/- 6.66 18.767% * 2.1946% (0.60 0.02 0.02) = 0.516% kept Distance limit 5.50 A violated in 10 structures by 2.15 A, kept. Peak 1819 (3.87, 2.13, 36.90 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 0.412, residual support = 0.02: HD2 PRO 86 - HG3 GLU- 56 18.80 +/- 7.42 14.284% * 57.4215% (0.26 0.62 0.02) = 50.839% kept HB2 SER 85 - HG3 GLU- 56 17.79 +/- 7.50 17.357% * 34.7267% (0.38 0.25 0.02) = 37.362% kept HB3 SER 77 - HG3 GLU- 56 17.08 +/- 7.17 29.648% * 3.1010% (0.44 0.02 0.02) = 5.699% kept HB3 SER 88 - HG3 GLU- 56 18.71 +/- 8.66 24.318% * 3.0261% (0.42 0.02 0.02) = 4.561% kept HD3 PRO 86 - HG3 GLU- 56 18.46 +/- 7.27 14.393% * 1.7247% (0.24 0.02 0.02) = 1.539% kept Distance limit 5.50 A violated in 14 structures by 4.51 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 1820 (2.46, 2.13, 36.97 ppm): 3 chemical-shift based assignments, quality = 0.167, support = 0.582, residual support = 0.438: T HG3 GLU- 45 - HG3 GLU- 56 10.46 +/- 5.56 39.131% * 84.7578% (0.18 10.00 0.63 0.44) = 85.486% kept T HG2 GLU- 45 - HG3 GLU- 56 10.54 +/- 5.45 37.131% * 15.0300% (0.07 10.00 0.29 0.44) = 14.384% kept HB VAL 40 - HG3 GLU- 56 16.05 +/- 5.14 23.738% * 0.2123% (0.15 1.00 0.02 0.02) = 0.130% kept Distance limit 4.56 A violated in 12 structures by 4.06 A, kept. Not enough quality. Peak unassigned. Peak 1821 (2.22, 1.89, 37.10 ppm): 8 chemical-shift based assignments, quality = 0.503, support = 2.84, residual support = 60.8: O HG3 GLU- 18 - HG2 GLU- 18 1.75 +/- 0.00 98.961% * 99.4698% (0.50 10.0 2.84 60.84) = 99.999% kept HG3 GLU- 107 - HG2 GLU- 18 20.98 +/- 7.09 0.180% * 0.1015% (0.51 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 GLU- 18 16.03 +/- 2.50 0.170% * 0.1031% (0.52 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HG2 GLU- 18 14.74 +/- 2.91 0.254% * 0.0512% (0.26 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 GLU- 18 21.77 +/- 4.23 0.141% * 0.0764% (0.39 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HG2 GLU- 18 20.99 +/- 4.59 0.102% * 0.0804% (0.41 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 GLU- 18 21.61 +/- 4.29 0.080% * 0.0943% (0.48 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HG2 GLU- 18 19.13 +/- 4.06 0.110% * 0.0234% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.33 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): 7 chemical-shift based assignments, quality = 0.331, support = 0.557, residual support = 0.547: QG2 VAL 62 - HG3 GLU- 56 9.75 +/- 3.35 21.349% * 44.5873% (0.31 0.81 1.03) = 51.920% kept HG3 LYS+ 63 - HG3 GLU- 56 11.65 +/- 3.83 15.053% * 25.1952% (0.39 0.36 0.02) = 20.687% kept QG2 ILE 29 - HG3 GLU- 56 9.96 +/- 3.19 21.969% * 16.6607% (0.34 0.27 0.02) = 19.964% kept HG12 ILE 29 - HG3 GLU- 56 12.54 +/- 3.55 11.797% * 5.4000% (0.29 0.10 0.02) = 3.475% kept HG12 ILE 68 - HG3 GLU- 56 13.96 +/- 4.10 8.616% * 7.1143% (0.34 0.12 0.02) = 3.343% kept QG1 VAL 105 - HG3 GLU- 56 14.95 +/- 6.19 13.509% * 0.5473% (0.15 0.02 0.02) = 0.403% kept QD1 LEU 17 - HG3 GLU- 56 15.85 +/- 4.96 7.706% * 0.4952% (0.14 0.02 0.02) = 0.208% kept Distance limit 5.50 A violated in 8 structures by 1.41 A, kept. Peak 1825 (9.09, 2.27, 36.54 ppm): 2 chemical-shift based assignments, quality = 0.0664, support = 0.97, residual support = 0.961: HN GLU- 54 - HG2 GLU- 56 7.23 +/- 2.04 71.992% * 97.4215% (0.07 0.98 0.97) = 98.981% kept HN LYS+ 66 - HG2 GLU- 56 11.83 +/- 2.95 28.008% * 2.5785% (0.09 0.02 0.02) = 1.019% kept Distance limit 5.50 A violated in 7 structures by 1.62 A, kept. Not enough quality. Peak unassigned. Peak 1826 (8.96, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.353, support = 3.36, residual support = 12.8: HN PHE 21 - HB3 LYS+ 20 3.61 +/- 0.72 31.782% * 16.1483% (0.30 3.66 16.37) = 38.797% kept HN PHE 21 - HB2 LYS+ 20 3.74 +/- 0.80 29.080% * 14.7839% (0.24 4.18 16.37) = 32.499% kept HN MET 97 - HB3 LYS+ 20 7.84 +/- 2.07 5.180% * 24.4053% (0.67 2.50 6.08) = 9.556% kept HN MET 97 - HB2 LYS+ 20 7.62 +/- 2.05 6.320% * 19.2335% (0.54 2.46 6.08) = 9.190% kept HN ARG+ 22 - HB3 LYS+ 20 6.61 +/- 0.79 6.367% * 9.9073% (0.44 1.56 0.37) = 4.769% kept HN ARG+ 22 - HB2 LYS+ 20 6.90 +/- 0.68 4.823% * 6.7868% (0.35 1.33 0.37) = 2.474% kept HN LEU 17 - HB2 LYS+ 20 8.50 +/- 2.03 5.318% * 1.9879% (0.49 0.28 0.02) = 0.799% kept HN LEU 17 - HB3 LYS+ 20 8.76 +/- 2.04 4.307% * 2.4384% (0.61 0.28 0.02) = 0.794% kept HN THR 96 - HB3 LYS+ 20 9.87 +/- 2.62 3.822% * 2.3366% (0.38 0.42 0.02) = 0.675% kept HN THR 96 - HB2 LYS+ 20 9.87 +/- 2.56 3.001% * 1.9720% (0.31 0.44 0.02) = 0.447% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1827 (8.36, 2.23, 36.64 ppm): 20 chemical-shift based assignments, quality = 0.778, support = 4.17, residual support = 15.6: HN LYS+ 108 - HG3 GLU- 107 1.99 +/- 0.42 60.844% * 91.9752% (0.78 4.20 15.75) = 99.301% kept HN ALA 103 - HG3 GLU- 107 10.73 +/- 4.13 11.331% * 2.8522% (0.81 0.13 0.02) = 0.573% kept HN GLU- 50 - HG2 GLU- 56 8.47 +/- 4.80 15.399% * 0.1900% (0.34 0.02 0.84) = 0.052% HN ALA 103 - HG2 GLU- 56 15.07 +/- 6.89 5.150% * 0.4238% (0.75 0.02 0.02) = 0.039% HN ALA 103 - HG3 GLU- 75 14.12 +/- 6.69 0.907% * 0.5432% (0.97 0.02 0.02) = 0.009% HN ALA 103 - HG3 GLU- 54 17.10 +/- 6.90 1.168% * 0.2594% (0.46 0.02 0.02) = 0.005% HN GLU- 50 - HG3 GLU- 54 10.30 +/- 2.21 1.614% * 0.1163% (0.21 0.02 0.02) = 0.003% HN ALA 103 - HG3 GLU- 18 15.54 +/- 5.29 0.714% * 0.2513% (0.45 0.02 0.02) = 0.003% HN GLY 71 - HG3 GLU- 75 11.38 +/- 1.67 0.388% * 0.3944% (0.70 0.02 0.02) = 0.003% HN GLY 71 - HG2 GLU- 56 17.27 +/- 5.21 0.467% * 0.3077% (0.55 0.02 0.02) = 0.003% HN GLY 71 - HG3 GLU- 18 10.81 +/- 2.67 0.689% * 0.1825% (0.32 0.02 0.02) = 0.002% HN GLU- 50 - HG3 GLU- 75 15.41 +/- 3.79 0.265% * 0.2435% (0.43 0.02 0.02) = 0.001% HN LYS+ 108 - HG3 GLU- 75 21.27 +/- 6.65 0.111% * 0.5242% (0.93 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 107 19.65 +/- 7.18 0.253% * 0.2037% (0.36 0.02 0.02) = 0.001% HN LYS+ 108 - HG2 GLU- 56 19.78 +/- 7.18 0.123% * 0.4090% (0.73 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 107 22.61 +/- 5.79 0.118% * 0.3298% (0.59 0.02 0.02) = 0.001% HN LYS+ 108 - HG3 GLU- 54 21.49 +/- 8.04 0.135% * 0.2503% (0.44 0.02 0.02) = 0.001% HN LYS+ 108 - HG3 GLU- 18 21.74 +/- 7.09 0.128% * 0.2425% (0.43 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 54 20.45 +/- 3.89 0.083% * 0.1883% (0.33 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 18 16.92 +/- 2.06 0.110% * 0.1127% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.34, 2.34, 36.71 ppm): 5 chemical-shift based assignments, quality = 0.59, support = 4.15, residual support = 30.1: HN GLU- 50 - HG3 GLU- 50 3.32 +/- 0.78 84.634% * 99.1071% (0.59 4.15 30.16) = 99.950% kept HN ALA 103 - HG3 GLU- 50 15.09 +/- 6.24 9.728% * 0.3268% (0.40 0.02 0.02) = 0.038% HN ASN 76 - HG3 GLU- 50 16.80 +/- 4.56 2.147% * 0.2077% (0.26 0.02 0.02) = 0.005% HN LYS+ 108 - HG3 GLU- 50 21.13 +/- 7.00 1.324% * 0.2459% (0.30 0.02 0.02) = 0.004% HN GLY 71 - HG3 GLU- 50 14.92 +/- 3.49 2.167% * 0.1125% (0.14 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1829 (4.74, 1.37, 36.77 ppm): 6 chemical-shift based assignments, quality = 0.391, support = 3.67, residual support = 11.5: HA PRO 31 - HB3 LYS+ 20 5.22 +/- 1.61 27.600% * 37.2801% (0.48 3.99 15.64) = 42.647% kept HA PRO 31 - HB2 LYS+ 20 5.01 +/- 1.70 31.314% * 21.0769% (0.41 2.65 15.64) = 27.356% kept HA2 GLY 30 - HB2 LYS+ 20 6.15 +/- 1.81 20.715% * 17.7305% (0.22 4.08 1.97) = 15.224% kept HA2 GLY 30 - HB3 LYS+ 20 6.32 +/- 1.49 16.276% * 21.6109% (0.26 4.24 1.97) = 14.579% kept HA THR 39 - HB3 LYS+ 20 13.03 +/- 1.90 1.928% * 1.2427% (0.22 0.30 0.02) = 0.099% HA THR 39 - HB2 LYS+ 20 12.84 +/- 2.13 2.167% * 1.0590% (0.18 0.30 0.02) = 0.095% Distance limit 5.50 A violated in 0 structures by 0.01 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): 8 chemical-shift based assignments, quality = 0.542, support = 3.0, residual support = 30.2: O HA GLU- 50 - HG3 GLU- 50 3.12 +/- 0.62 77.515% * 99.4239% (0.54 10.0 3.00 30.16) = 99.979% kept HA ALA 103 - HG3 GLU- 50 15.80 +/- 6.43 5.865% * 0.0838% (0.46 1.0 0.02 0.02) = 0.006% HA ILE 101 - HG3 GLU- 50 13.77 +/- 4.68 3.896% * 0.0983% (0.54 1.0 0.02 0.02) = 0.005% HA ILE 100 - HG3 GLU- 50 13.99 +/- 3.48 1.954% * 0.0968% (0.53 1.0 0.02 0.02) = 0.002% HA PRO 86 - HG3 GLU- 50 16.46 +/- 6.72 1.925% * 0.0926% (0.51 1.0 0.02 0.15) = 0.002% HB THR 24 - HG3 GLU- 50 9.95 +/- 2.87 6.639% * 0.0250% (0.14 1.0 0.02 1.04) = 0.002% HA VAL 99 - HG3 GLU- 50 15.24 +/- 3.38 1.240% * 0.0926% (0.51 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HG3 GLU- 50 15.48 +/- 3.19 0.965% * 0.0870% (0.47 1.0 0.02 0.02) = 0.001% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1833 (4.27, 2.34, 36.56 ppm): 12 chemical-shift based assignments, quality = 0.218, support = 0.476, residual support = 0.463: HA GLU- 56 - HG3 GLU- 50 10.36 +/- 3.47 13.486% * 59.5745% (0.19 0.75 0.84) = 49.232% kept HA PRO 52 - HG3 GLU- 50 6.99 +/- 1.56 29.897% * 24.6386% (0.25 0.24 0.10) = 45.138% kept HA VAL 65 - HG3 GLU- 50 12.45 +/- 4.35 12.472% * 2.1531% (0.26 0.02 0.02) = 1.645% kept HA GLU- 75 - HG3 GLU- 50 15.77 +/- 4.42 6.643% * 2.0277% (0.24 0.02 0.02) = 0.825% kept HA SER 85 - HG3 GLU- 50 14.92 +/- 5.65 5.976% * 2.0779% (0.25 0.02 0.12) = 0.761% kept HD3 PRO 59 - HG3 GLU- 50 12.48 +/- 3.46 5.292% * 2.0779% (0.25 0.02 0.02) = 0.674% kept HA ARG+ 84 - HG3 GLU- 50 15.79 +/- 4.55 3.459% * 2.1771% (0.26 0.02 0.02) = 0.462% kept HA PRO 59 - HG3 GLU- 50 12.80 +/- 3.50 10.806% * 0.6780% (0.08 0.02 0.02) = 0.449% kept HA THR 106 - HG3 GLU- 50 19.29 +/- 6.12 4.411% * 1.0692% (0.13 0.02 0.02) = 0.289% kept HA ALA 91 - HG3 GLU- 50 18.62 +/- 4.07 2.274% * 2.0277% (0.24 0.02 0.02) = 0.283% kept HA LEU 90 - HG3 GLU- 50 17.43 +/- 4.26 3.317% * 0.7493% (0.09 0.02 0.02) = 0.152% kept HA LYS+ 108 - HG3 GLU- 50 21.72 +/- 7.16 1.966% * 0.7493% (0.09 0.02 0.02) = 0.090% Distance limit 5.45 A violated in 4 structures by 0.79 A, kept. Not enough total support, support cutoff is 0.54 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 = 0.33, support = 0.553, residual support = 0.331: T HG3 GLU- 56 - HG3 GLU- 45 10.46 +/- 5.56 11.035% * 48.6272% (0.32 10.00 0.63 0.44) = 57.943% kept T HG3 GLU- 56 - HG2 GLU- 45 10.54 +/- 5.45 9.088% * 12.6514% (0.18 10.00 0.29 0.44) = 12.416% kept HB VAL 87 - HG3 GLU- 45 13.97 +/- 8.03 9.012% * 6.4654% (0.45 1.00 0.60 0.10) = 6.292% kept HB VAL 47 - HG3 GLU- 45 6.25 +/- 1.69 11.357% * 4.4961% (0.58 1.00 0.32 0.02) = 5.514% kept HB2 ASP- 28 - HG2 GLU- 45 10.93 +/- 3.61 6.302% * 7.1737% (0.34 1.00 0.88 0.02) = 4.881% kept HB VAL 87 - HG2 GLU- 45 14.07 +/- 8.32 8.230% * 4.2063% (0.26 1.00 0.67 0.10) = 3.738% kept HB2 ASP- 28 - HG3 GLU- 45 11.03 +/- 3.63 6.144% * 4.3755% (0.58 1.00 0.31 0.02) = 2.903% kept HB3 GLU- 75 - HG2 GLU- 45 12.91 +/- 5.38 8.394% * 2.0320% (0.31 1.00 0.27 0.02) = 1.842% kept HB3 GLU- 75 - HG3 GLU- 45 12.72 +/- 5.23 4.259% * 3.6228% (0.54 1.00 0.27 0.02) = 1.666% kept HB3 LEU 43 - HG3 GLU- 45 7.34 +/- 1.52 4.225% * 3.0532% (0.29 1.00 0.43 0.42) = 1.393% kept HB3 LEU 43 - HG2 GLU- 45 7.56 +/- 1.71 4.461% * 1.6023% (0.17 1.00 0.39 0.42) = 0.772% kept HB3 LYS+ 78 - HG3 GLU- 45 15.09 +/- 5.67 3.706% * 0.7881% (0.29 1.00 0.11 0.02) = 0.315% kept HB VAL 47 - HG2 GLU- 45 6.52 +/- 1.60 8.066% * 0.1635% (0.34 1.00 0.02 0.02) = 0.142% kept HB3 LYS+ 78 - HG2 GLU- 45 15.38 +/- 5.26 3.336% * 0.3807% (0.17 1.00 0.09 0.02) = 0.137% kept HG3 GLN 102 - HG3 GLU- 45 15.26 +/- 4.78 1.038% * 0.2294% (0.47 1.00 0.02 0.02) = 0.026% HG3 GLN 102 - HG2 GLU- 45 15.09 +/- 4.87 1.349% * 0.1324% (0.27 1.00 0.02 0.02) = 0.019% Distance limit 4.32 A violated in 0 structures by 0.00 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): 2 chemical-shift based assignments, quality = 0.121, support = 4.0, residual support = 24.0: HG13 ILE 100 - HB2 LYS+ 20 4.55 +/- 2.88 56.212% * 54.2800% (0.11 4.51 23.99) = 60.381% kept HG13 ILE 100 - HB3 LYS+ 20 4.96 +/- 2.75 43.788% * 45.7200% (0.13 3.23 23.99) = 39.619% kept Distance limit 5.17 A violated in 1 structures by 0.49 A, kept. Peak 1847 (0.96, 2.46, 36.82 ppm): 14 chemical-shift based assignments, quality = 0.262, support = 1.8, residual support = 4.71: QG2 ILE 29 - HG3 GLU- 45 5.83 +/- 2.84 17.964% * 25.2120% (0.33 1.94 5.70) = 36.936% kept QG2 ILE 29 - HG2 GLU- 45 5.77 +/- 2.90 20.051% * 15.9400% (0.19 2.18 5.70) = 26.065% kept HG12 ILE 29 - HG3 GLU- 45 8.37 +/- 2.71 7.492% * 21.1510% (0.26 2.08 5.70) = 12.924% kept HG12 ILE 68 - HG3 GLU- 45 8.38 +/- 2.19 10.904% * 10.6014% (0.33 0.82 0.41) = 9.427% kept HG12 ILE 29 - HG2 GLU- 45 8.23 +/- 2.70 6.266% * 11.0947% (0.14 1.94 5.70) = 5.669% kept HG12 ILE 68 - HG2 GLU- 45 8.71 +/- 2.23 8.449% * 6.3287% (0.19 0.87 0.41) = 4.361% kept QG2 VAL 62 - HG3 GLU- 45 11.25 +/- 4.50 8.699% * 4.2901% (0.28 0.39 0.02) = 3.044% kept QG2 VAL 62 - HG2 GLU- 45 11.47 +/- 4.34 4.118% * 3.6921% (0.16 0.59 0.02) = 1.240% kept HG3 LYS+ 63 - HG3 GLU- 45 14.82 +/- 3.53 2.385% * 1.2558% (0.41 0.08 0.02) = 0.244% kept HG3 LYS+ 63 - HG2 GLU- 45 15.01 +/- 3.63 2.150% * 0.1799% (0.23 0.02 0.02) = 0.032% QD1 LEU 17 - HG3 GLU- 45 11.43 +/- 4.32 5.035% * 0.0762% (0.10 0.02 0.02) = 0.031% QD1 LEU 17 - HG2 GLU- 45 11.53 +/- 4.27 4.178% * 0.0429% (0.05 0.02 0.02) = 0.015% QG1 VAL 105 - HG3 GLU- 45 16.05 +/- 4.41 1.126% * 0.0865% (0.11 0.02 0.02) = 0.008% QG1 VAL 105 - HG2 GLU- 45 15.93 +/- 4.50 1.182% * 0.0487% (0.06 0.02 0.02) = 0.005% Distance limit 5.46 A violated in 2 structures by 0.30 A, kept. Peak 1849 (0.69, 1.37, 36.75 ppm): 16 chemical-shift based assignments, quality = 0.564, support = 2.47, residual support = 17.1: HG12 ILE 19 - HB3 LYS+ 20 5.65 +/- 1.05 12.500% * 23.6862% (0.62 3.04 19.99) = 26.164% kept QD1 ILE 19 - HB2 LYS+ 20 5.64 +/- 1.17 12.848% * 19.3312% (0.53 2.89 19.99) = 21.949% kept QD1 ILE 19 - HB3 LYS+ 20 5.77 +/- 0.78 10.179% * 22.1347% (0.62 2.82 19.99) = 19.911% kept HG12 ILE 19 - HB2 LYS+ 20 5.36 +/- 1.17 14.107% * 14.0564% (0.53 2.12 19.99) = 17.524% kept HG LEU 67 - HB2 LYS+ 20 8.83 +/- 3.44 9.833% * 4.6269% (0.37 1.00 0.37) = 4.021% kept QG2 VAL 94 - HB3 LYS+ 20 8.09 +/- 2.46 9.261% * 4.6933% (0.62 0.60 0.21) = 3.841% kept QG2 VAL 94 - HB2 LYS+ 20 8.04 +/- 2.20 6.555% * 6.2357% (0.53 0.93 0.21) = 3.612% kept HG LEU 67 - HB3 LYS+ 20 9.27 +/- 3.52 8.508% * 3.1270% (0.43 0.58 0.37) = 2.351% kept QG2 ILE 101 - HB2 LYS+ 20 8.92 +/- 1.98 4.032% * 0.9510% (0.18 0.42 0.02) = 0.339% kept QG2 ILE 101 - HB3 LYS+ 20 9.28 +/- 2.05 3.885% * 0.7198% (0.21 0.27 0.02) = 0.247% kept QG2 ILE 48 - HB2 LYS+ 20 10.25 +/- 1.88 2.865% * 0.0334% (0.13 0.02 0.02) = 0.008% HG2 PRO 59 - HB3 LYS+ 20 17.57 +/- 4.50 0.888% * 0.1018% (0.40 0.02 0.02) = 0.008% QG2 ILE 48 - HB3 LYS+ 20 10.30 +/- 1.46 2.220% * 0.0392% (0.16 0.02 0.02) = 0.008% HG2 PRO 59 - HB2 LYS+ 20 17.24 +/- 4.25 0.883% * 0.0867% (0.34 0.02 0.02) = 0.007% QG1 VAL 62 - HB3 LYS+ 20 14.88 +/- 3.39 0.693% * 0.0954% (0.38 0.02 0.02) = 0.006% QG1 VAL 62 - HB2 LYS+ 20 14.75 +/- 3.12 0.744% * 0.0813% (0.32 0.02 0.02) = 0.005% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1850 (8.83, 1.59, 36.42 ppm): 3 chemical-shift based assignments, quality = 0.3, support = 2.82, residual support = 42.8: O HN LYS+ 32 - HB3 LYS+ 32 3.23 +/- 0.55 95.036% * 99.7898% (0.30 10.0 2.82 42.80) = 99.994% kept HN LYS+ 60 - HB3 LYS+ 32 19.29 +/- 4.26 3.205% * 0.1269% (0.38 1.0 0.02 0.02) = 0.004% HN ASN 57 - HB3 LYS+ 32 19.37 +/- 4.27 1.759% * 0.0834% (0.25 1.0 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1851 (8.76, 2.33, 36.49 ppm): 6 chemical-shift based assignments, quality = 0.0393, support = 0.486, residual support = 0.758: HN GLU- 56 - HG3 GLU- 50 9.74 +/- 3.13 31.050% * 77.4523% (0.04 0.54 0.84) = 89.627% kept HN VAL 62 - HG3 GLU- 50 12.75 +/- 4.90 22.240% * 5.2609% (0.07 0.02 0.02) = 4.360% kept HN ILE 101 - HG3 GLU- 50 13.96 +/- 3.88 18.163% * 3.1697% (0.04 0.02 0.02) = 2.146% kept HN PHE 34 - HG3 GLU- 50 17.12 +/- 2.43 5.962% * 9.1084% (0.12 0.02 0.02) = 2.024% kept HN SER 69 - HG3 GLU- 50 12.85 +/- 2.52 16.630% * 1.8390% (0.02 0.02 0.02) = 1.140% kept HN THR 95 - HG3 GLU- 50 18.39 +/- 3.73 5.954% * 3.1697% (0.04 0.02 0.02) = 0.703% kept Distance limit 5.50 A violated in 12 structures by 1.91 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): 10 chemical-shift based assignments, quality = 0.172, support = 3.0, residual support = 24.0: HN GLU- 75 - HG3 GLU- 75 3.53 +/- 0.85 55.058% * 33.4197% (0.16 3.00 37.15) = 61.546% kept HN LEU 74 - HG3 GLU- 75 5.37 +/- 1.36 17.541% * 49.0888% (0.20 3.57 3.83) = 28.802% kept HN ARG+ 53 - HG2 GLU- 56 7.61 +/- 2.87 17.569% * 16.3383% (0.18 1.26 0.16) = 9.601% kept HN GLU- 75 - HG2 GLU- 56 16.59 +/- 3.85 1.381% * 0.2456% (0.17 0.02 0.02) = 0.011% HN LEU 74 - HG2 GLU- 56 16.43 +/- 3.60 1.087% * 0.3033% (0.22 0.02 0.02) = 0.011% HN ARG+ 53 - HG3 GLU- 75 18.32 +/- 4.07 1.161% * 0.2345% (0.17 0.02 0.02) = 0.009% HN GLU- 107 - HG2 GLU- 56 18.39 +/- 7.54 1.754% * 0.1269% (0.09 0.02 0.02) = 0.007% HN GLU- 107 - HG3 GLU- 75 19.71 +/- 7.08 1.335% * 0.1152% (0.08 0.02 0.02) = 0.005% HN GLY 92 - HG2 GLU- 56 21.14 +/- 5.92 1.572% * 0.0669% (0.05 0.02 0.02) = 0.004% HN GLY 92 - HG3 GLU- 75 14.04 +/- 2.79 1.543% * 0.0607% (0.04 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1854 (8.20, 1.59, 36.43 ppm): 5 chemical-shift based assignments, quality = 0.368, support = 4.84, residual support = 19.4: HN ALA 33 - HB3 LYS+ 32 3.31 +/- 0.71 84.386% * 98.9889% (0.37 4.84 19.45) = 99.945% kept HN GLU- 45 - HB3 LYS+ 32 11.90 +/- 2.95 6.540% * 0.3940% (0.35 0.02 0.02) = 0.031% HN VAL 94 - HB3 LYS+ 32 13.79 +/- 4.61 5.364% * 0.2671% (0.24 0.02 0.02) = 0.017% HN VAL 105 - HB3 LYS+ 32 18.23 +/- 5.04 1.426% * 0.2861% (0.26 0.02 0.02) = 0.005% HN SER 49 - HB3 LYS+ 32 14.42 +/- 3.23 2.284% * 0.0638% (0.06 0.02 0.37) = 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 = 0.222, support = 5.25, residual support = 36.1: QE PHE 34 - HB3 LYS+ 32 3.87 +/- 1.52 38.031% * 44.3166% (0.24 5.36 36.16) = 58.499% kept HZ PHE 34 - HB3 LYS+ 32 5.22 +/- 1.92 20.778% * 43.4895% (0.24 5.26 36.16) = 31.365% kept QD PHE 34 - HB3 LYS+ 32 4.53 +/- 0.86 24.682% * 11.7212% (0.07 4.58 36.16) = 10.042% kept HE22 GLN 102 - HB3 LYS+ 32 15.08 +/- 5.83 14.589% * 0.1653% (0.24 0.02 0.02) = 0.084% HZ2 TRP 51 - HB3 LYS+ 32 16.17 +/- 2.47 1.173% * 0.1653% (0.24 0.02 0.02) = 0.007% HE ARG+ 53 - HB3 LYS+ 32 19.77 +/- 4.48 0.746% * 0.1421% (0.20 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1856 (4.49, 1.59, 36.43 ppm): 10 chemical-shift based assignments, quality = 0.185, support = 4.76, residual support = 42.8: O HA LYS+ 32 - HB3 LYS+ 32 2.71 +/- 0.25 84.273% * 97.5698% (0.19 10.0 4.76 42.80) = 99.922% kept HB THR 46 - HB3 LYS+ 32 13.05 +/- 4.22 3.504% * 1.5627% (0.19 1.0 0.32 0.02) = 0.067% HA ILE 100 - HB3 LYS+ 32 11.76 +/- 3.01 5.492% * 0.0660% (0.13 1.0 0.02 0.02) = 0.004% HA ILE 101 - HB3 LYS+ 32 13.92 +/- 3.82 2.760% * 0.0592% (0.11 1.0 0.02 0.53) = 0.002% HA ASN 76 - HB3 LYS+ 32 17.96 +/- 4.17 0.547% * 0.2352% (0.45 1.0 0.02 0.02) = 0.002% HA LYS+ 55 - HB3 LYS+ 32 18.87 +/- 4.06 0.912% * 0.0976% (0.19 1.0 0.02 0.02) = 0.001% HA SER 77 - HB3 LYS+ 32 17.89 +/- 3.47 0.453% * 0.1900% (0.36 1.0 0.02 0.02) = 0.001% HA ALA 103 - HB3 LYS+ 32 17.85 +/- 4.74 0.789% * 0.1064% (0.20 1.0 0.02 0.02) = 0.001% HA PRO 86 - HB3 LYS+ 32 18.84 +/- 4.48 0.417% * 0.0810% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB3 LYS+ 32 15.12 +/- 3.46 0.854% * 0.0321% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1857 (4.24, 2.24, 36.46 ppm): 27 chemical-shift based assignments, quality = 0.157, support = 3.15, residual support = 18.5: O HA GLU- 56 - HG2 GLU- 56 3.39 +/- 0.50 21.632% * 36.3883% (0.18 10.0 1.00 2.74 10.64) = 45.339% kept T HA LYS+ 108 - HG3 GLU- 107 3.75 +/- 0.42 16.217% * 28.9140% (0.14 1.0 10.00 3.75 15.75) = 27.008% kept O HA GLU- 75 - HG3 GLU- 75 3.61 +/- 0.37 18.481% * 23.8435% (0.12 10.0 1.00 3.45 37.15) = 25.381% kept HA GLU- 54 - HG2 GLU- 56 7.52 +/- 1.66 3.265% * 6.6206% (0.42 1.0 1.00 1.53 0.97) = 1.245% kept HA SER 49 - HG2 GLU- 56 8.69 +/- 5.68 12.687% * 1.0080% (0.41 1.0 1.00 0.24 0.45) = 0.737% kept T HA ALA 42 - HG2 GLU- 56 13.38 +/- 4.53 4.767% * 0.5369% (0.26 1.0 10.00 0.02 0.02) = 0.147% kept T HA ALA 42 - HG3 GLU- 75 14.33 +/- 5.65 1.752% * 0.6496% (0.32 1.0 10.00 0.02 0.02) = 0.066% HB3 SER 49 - HG2 GLU- 56 9.50 +/- 5.48 9.018% * 0.0466% (0.23 1.0 1.00 0.02 0.45) = 0.024% HA PRO 59 - HG2 GLU- 56 9.18 +/- 2.01 4.155% * 0.0739% (0.36 1.0 1.00 0.02 0.02) = 0.018% HB3 SER 49 - HG3 GLU- 75 14.55 +/- 4.39 2.671% * 0.0563% (0.28 1.0 1.00 0.02 0.02) = 0.009% T HA LYS+ 108 - HG3 GLU- 75 22.07 +/- 7.05 0.158% * 0.8576% (0.42 1.0 10.00 0.02 0.02) = 0.008% HA SER 49 - HG3 GLU- 75 14.86 +/- 3.97 0.646% * 0.1013% (0.50 1.0 1.00 0.02 0.02) = 0.004% HA GLU- 18 - HG3 GLU- 75 13.96 +/- 3.50 0.526% * 0.0989% (0.48 1.0 1.00 0.02 0.02) = 0.003% HA PRO 59 - HG3 GLU- 75 16.41 +/- 6.58 0.514% * 0.0895% (0.44 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 54 - HG3 GLU- 75 19.14 +/- 5.25 0.245% * 0.1050% (0.51 1.0 1.00 0.02 0.02) = 0.001% T HA ALA 42 - HG3 GLU- 107 22.56 +/- 4.27 0.100% * 0.2190% (0.11 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 18 - HG2 GLU- 56 18.00 +/- 3.64 0.196% * 0.0817% (0.40 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 56 - HG3 GLU- 75 17.38 +/- 5.02 0.344% * 0.0440% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HG2 GLU- 56 20.07 +/- 7.39 0.196% * 0.0709% (0.35 1.0 1.00 0.02 0.02) = 0.001% HA SER 49 - HG3 GLU- 107 20.52 +/- 7.30 0.310% * 0.0342% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - HG3 GLU- 107 20.31 +/- 7.63 0.477% * 0.0190% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA PRO 59 - HG3 GLU- 107 21.20 +/- 8.23 0.299% * 0.0302% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HG3 GLU- 107 21.21 +/- 7.74 0.241% * 0.0354% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG2 GLU- 56 16.75 +/- 4.65 0.407% * 0.0197% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 107 20.63 +/- 6.40 0.210% * 0.0333% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 107 19.90 +/- 7.50 0.271% * 0.0148% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 107 20.63 +/- 6.21 0.215% * 0.0080% (0.04 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 1874 (2.24, 2.24, 36.44 ppm): 3 diagonal assignments: HG3 GLU- 75 - HG3 GLU- 75 (0.44) kept HG2 GLU- 56 - HG2 GLU- 56 (0.39) kept HG3 GLU- 107 - HG3 GLU- 107 (0.06) kept Peak 1879 (2.01, 2.25, 36.44 ppm): 30 chemical-shift based assignments, quality = 0.126, support = 3.38, residual support = 31.0: O HB3 GLU- 75 - HG3 GLU- 75 2.65 +/- 0.33 28.478% * 69.9105% (0.16 10.0 1.00 3.41 37.15) = 71.779% kept O T HB3 GLU- 107 - HG3 GLU- 107 2.51 +/- 0.09 31.846% * 23.2051% (0.05 10.0 10.00 3.30 15.36) = 26.643% kept HB2 LYS+ 108 - HG3 GLU- 107 3.59 +/- 0.62 15.023% * 2.7151% (0.03 1.0 1.00 3.52 15.75) = 1.471% kept HB3 GLU- 45 - HG3 GLU- 75 13.44 +/- 6.31 8.752% * 0.1069% (0.24 1.0 1.00 0.02 0.02) = 0.034% HB3 GLU- 45 - HG2 GLU- 56 10.15 +/- 3.94 3.766% * 0.0897% (0.20 1.0 1.00 0.02 0.44) = 0.012% HG2 GLU- 64 - HG2 GLU- 56 10.24 +/- 3.94 1.237% * 0.1702% (0.38 1.0 1.00 0.02 4.31) = 0.008% HB VAL 105 - HG3 GLU- 75 16.43 +/- 7.43 0.983% * 0.1992% (0.44 1.0 1.00 0.02 0.02) = 0.007% HB2 LYS+ 44 - HG3 GLU- 75 15.13 +/- 5.60 1.229% * 0.1553% (0.35 1.0 1.00 0.02 0.02) = 0.007% T HB3 GLU- 107 - HG3 GLU- 75 20.08 +/- 6.66 0.181% * 0.7627% (0.17 1.0 10.00 0.02 0.02) = 0.005% T HB3 GLU- 107 - HG2 GLU- 56 19.16 +/- 7.39 0.201% * 0.6401% (0.14 1.0 10.00 0.02 0.02) = 0.005% HB VAL 105 - HG3 GLU- 107 7.43 +/- 1.18 1.807% * 0.0606% (0.13 1.0 1.00 0.02 3.54) = 0.004% HB3 PRO 31 - HG3 GLU- 75 12.83 +/- 3.22 0.703% * 0.1553% (0.35 1.0 1.00 0.02 0.02) = 0.004% HB2 LYS+ 44 - HG2 GLU- 56 12.26 +/- 4.05 0.789% * 0.1303% (0.29 1.0 1.00 0.02 0.02) = 0.004% HB VAL 105 - HG2 GLU- 56 16.98 +/- 7.43 0.528% * 0.1672% (0.37 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 31 - HG2 GLU- 56 15.33 +/- 4.51 0.589% * 0.1303% (0.29 1.0 1.00 0.02 0.02) = 0.003% HG2 GLU- 64 - HG3 GLU- 75 15.63 +/- 5.26 0.357% * 0.2028% (0.45 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 86 - HG3 GLU- 107 24.91 +/- 9.67 1.054% * 0.0571% (0.13 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 18 - HG3 GLU- 75 14.26 +/- 3.63 0.280% * 0.2028% (0.45 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 86 - HG2 GLU- 56 19.19 +/- 7.77 0.277% * 0.1574% (0.35 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 86 - HG3 GLU- 75 16.13 +/- 3.21 0.187% * 0.1876% (0.42 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HG2 GLU- 56 18.42 +/- 4.11 0.124% * 0.1702% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HG2 GLU- 56 15.94 +/- 4.46 0.322% * 0.0587% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HG3 GLU- 107 20.29 +/- 7.57 0.248% * 0.0617% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HG3 GLU- 107 21.26 +/- 6.46 0.137% * 0.0617% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG2 GLU- 56 19.36 +/- 7.60 0.196% * 0.0425% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 75 20.99 +/- 6.87 0.156% * 0.0507% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 GLU- 107 21.72 +/- 5.43 0.122% * 0.0473% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 107 19.85 +/- 5.36 0.118% * 0.0473% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 107 21.44 +/- 5.74 0.140% * 0.0325% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 107 20.30 +/- 5.98 0.171% * 0.0213% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 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 = 2.1, residual support = 6.37: HA ILE 68 - HB3 PRO 31 5.89 +/- 1.55 100.000% *100.0000% (0.08 2.10 6.37) = 100.000% kept Distance limit 5.50 A violated in 4 structures by 0.81 A, kept. Peak 1894 (2.07, 2.06, 36.16 ppm): 7 chemical-shift based assignments, quality = 0.0333, support = 0.02, residual support = 0.357: T HB2 GLU- 45 - HB3 PRO 31 11.32 +/- 3.16 12.568% * 46.1355% (0.03 10.00 0.02 0.02) = 44.494% kept T HG3 PRO 86 - HB3 PRO 31 16.12 +/- 3.65 9.976% * 21.5281% (0.01 10.00 0.02 0.02) = 16.480% kept HB2 LEU 43 - HB3 PRO 31 7.28 +/- 2.39 37.990% * 5.0536% (0.03 1.00 0.02 2.31) = 14.733% kept HB3 GLU- 75 - HB3 PRO 31 12.11 +/- 3.12 16.425% * 11.1840% (0.07 1.00 0.02 0.02) = 14.096% kept HG3 ARG+ 53 - HB3 PRO 31 16.32 +/- 3.50 8.644% * 12.0492% (0.07 1.00 0.02 0.02) = 7.992% kept HB VAL 65 - HB3 PRO 31 13.23 +/- 2.46 8.812% * 1.8967% (0.01 1.00 0.02 0.02) = 1.283% kept HB VAL 62 - HB3 PRO 31 17.06 +/- 4.75 5.585% * 2.1528% (0.01 1.00 0.02 0.02) = 0.923% kept Distance limit 3.96 A violated in 16 structures by 2.71 A, eliminated. 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 = 0.85, support = 1.76, residual support = 4.33: HN LYS+ 60 - HB2 LYS+ 66 9.72 +/- 3.67 30.017% * 97.7109% (0.85 1.77 4.37) = 99.013% kept HN LYS+ 32 - HB2 LYS+ 66 12.75 +/- 2.06 10.441% * 0.8438% (0.65 0.02 0.02) = 0.297% kept HN ASN 57 - HB2 LYS+ 66 12.33 +/- 3.02 12.295% * 0.6955% (0.54 0.02 0.02) = 0.289% kept HN LYS+ 32 - HB3 LYS+ 72 10.32 +/- 3.92 27.679% * 0.2396% (0.19 0.02 0.02) = 0.224% kept HN LYS+ 60 - HB3 LYS+ 72 17.77 +/- 4.44 12.047% * 0.3128% (0.24 0.02 0.02) = 0.127% kept HN ASN 57 - HB3 LYS+ 72 20.12 +/- 4.11 7.520% * 0.1975% (0.15 0.02 0.02) = 0.050% Distance limit 5.50 A violated in 5 structures by 1.25 A, kept. Peak 1912 (4.43, 1.66, 34.55 ppm): 7 chemical-shift based assignments, quality = 0.375, support = 1.63, residual support = 4.31: HA VAL 99 - HB3 MET 97 5.66 +/- 0.73 44.261% * 59.8900% (0.36 1.88 5.33) = 79.426% kept HA LYS+ 66 - HB3 MET 97 10.14 +/- 3.20 18.519% * 22.4970% (0.61 0.42 0.02) = 12.483% kept HA ILE 100 - HB3 MET 97 7.98 +/- 1.18 18.811% * 12.5529% (0.12 1.20 0.92) = 7.075% kept HA ILE 101 - HB3 MET 97 10.33 +/- 1.50 11.763% * 2.4446% (0.14 0.20 0.02) = 0.862% kept HB THR 24 - HB3 MET 97 18.02 +/- 2.33 1.669% * 1.5470% (0.88 0.02 0.02) = 0.077% HA GLU- 50 - HB3 MET 97 14.83 +/- 2.49 2.974% * 0.4311% (0.25 0.02 0.02) = 0.038% HA THR 24 - HB3 MET 97 17.09 +/- 2.40 2.003% * 0.6374% (0.36 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 1913 (4.37, 1.85, 34.50 ppm): 20 chemical-shift based assignments, quality = 0.827, support = 2.19, residual support = 4.81: T HA LYS+ 60 - HB2 LYS+ 66 9.01 +/- 4.09 12.002% * 95.9767% (0.87 10.00 2.17 4.37) = 94.292% kept HB THR 61 - HB2 LYS+ 66 8.54 +/- 4.13 17.605% * 2.3492% (0.19 1.00 2.22 3.50) = 3.385% kept HA VAL 94 - HB3 LYS+ 72 3.86 +/- 1.58 38.987% * 0.6646% (0.04 1.00 3.33 27.16) = 2.121% kept T HA LYS+ 60 - HB3 LYS+ 72 17.20 +/- 4.52 4.370% * 0.2321% (0.21 10.00 0.02 0.02) = 0.083% HA THR 38 - HB2 LYS+ 66 13.76 +/- 4.47 4.088% * 0.1033% (0.94 1.00 0.02 0.02) = 0.035% HA ALA 37 - HB2 LYS+ 66 15.46 +/- 4.50 2.997% * 0.0894% (0.81 1.00 0.02 0.02) = 0.022% HA2 GLY 26 - HB2 LYS+ 66 15.31 +/- 3.45 1.649% * 0.1033% (0.94 1.00 0.02 0.02) = 0.014% HA ASN 57 - HB2 LYS+ 66 13.51 +/- 3.18 1.418% * 0.0857% (0.78 1.00 0.02 0.02) = 0.010% HA1 GLY 26 - HB2 LYS+ 66 15.96 +/- 3.16 1.494% * 0.0735% (0.67 1.00 0.02 0.02) = 0.009% HA SER 88 - HB2 LYS+ 66 18.03 +/- 5.45 0.682% * 0.0928% (0.84 1.00 0.02 0.02) = 0.005% HA TRP 51 - HB2 LYS+ 66 14.76 +/- 3.07 0.950% * 0.0606% (0.55 1.00 0.02 0.02) = 0.005% HA SER 88 - HB3 LYS+ 72 12.26 +/- 1.81 1.917% * 0.0224% (0.20 1.00 0.02 0.02) = 0.004% HA ALA 37 - HB3 LYS+ 72 15.02 +/- 3.84 1.698% * 0.0216% (0.20 1.00 0.02 0.02) = 0.003% HA2 GLY 26 - HB3 LYS+ 72 17.65 +/- 3.05 1.232% * 0.0250% (0.23 1.00 0.02 0.02) = 0.003% HA THR 38 - HB3 LYS+ 72 14.22 +/- 2.72 1.206% * 0.0250% (0.23 1.00 0.02 0.02) = 0.002% HA ASN 57 - HB3 LYS+ 72 21.38 +/- 4.44 1.203% * 0.0207% (0.19 1.00 0.02 0.02) = 0.002% HA VAL 94 - HB2 LYS+ 66 14.95 +/- 2.74 1.291% * 0.0165% (0.15 1.00 0.02 0.02) = 0.002% HA1 GLY 26 - HB3 LYS+ 72 18.17 +/- 2.79 1.016% * 0.0178% (0.16 1.00 0.02 0.02) = 0.001% HB THR 61 - HB3 LYS+ 72 16.87 +/- 5.34 3.459% * 0.0051% (0.05 1.00 0.02 0.02) = 0.001% HA TRP 51 - HB3 LYS+ 72 19.35 +/- 2.88 0.733% * 0.0147% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 5.32 A violated in 0 structures by 0.02 A, kept. Peak 1914 (2.24, 1.67, 34.43 ppm): 8 chemical-shift based assignments, quality = 0.353, support = 0.85, residual support = 3.07: HG3 GLU- 18 - HB3 MET 97 7.59 +/- 2.89 47.084% * 74.3878% (0.34 0.91 3.31) = 92.802% kept HG3 GLU- 75 - HB3 MET 97 13.63 +/- 2.96 14.238% * 14.7319% (0.62 0.10 0.02) = 5.558% kept HG2 GLU- 56 - HB3 MET 97 16.80 +/- 3.69 7.315% * 2.9983% (0.62 0.02 0.02) = 0.581% kept HB2 GLU- 50 - HB3 MET 97 13.99 +/- 1.98 8.417% * 1.3929% (0.29 0.02 0.02) = 0.311% kept HB VAL 80 - HB3 MET 97 18.11 +/- 3.06 5.182% * 2.0098% (0.41 0.02 0.02) = 0.276% kept HB3 PRO 52 - HB3 MET 97 19.71 +/- 2.65 3.303% * 2.4877% (0.51 0.02 0.02) = 0.218% kept HA1 GLY 58 - HB3 MET 97 19.07 +/- 4.22 11.871% * 0.4794% (0.10 0.02 0.02) = 0.151% kept HG3 GLU- 107 - HB3 MET 97 21.09 +/- 4.80 2.591% * 1.5122% (0.31 0.02 0.02) = 0.104% kept Distance limit 5.50 A violated in 8 structures by 1.42 A, kept. Peak 1915 (2.14, 2.36, 34.32 ppm): 9 chemical-shift based assignments, quality = 0.26, support = 3.22, residual support = 36.1: O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 93.054% * 98.2389% (0.26 10.0 1.00 3.22 36.15) = 99.989% kept T HB2 ASP- 28 - HB2 LYS+ 78 16.25 +/- 5.36 0.397% * 1.2826% (0.34 1.0 10.00 0.02 0.02) = 0.006% HB3 GLU- 75 - HB2 LYS+ 78 7.05 +/- 1.63 2.088% * 0.0984% (0.26 1.0 1.00 0.02 0.02) = 0.002% HB VAL 47 - HB2 LYS+ 78 14.07 +/- 5.79 1.166% * 0.1283% (0.34 1.0 1.00 0.02 0.02) = 0.002% HG3 GLN 102 - HB2 LYS+ 78 15.93 +/- 6.01 0.748% * 0.1241% (0.33 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 104 - HB2 LYS+ 78 17.37 +/- 8.25 1.169% * 0.0254% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB2 LYS+ 78 14.23 +/- 4.66 0.677% * 0.0254% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 LYS+ 78 17.84 +/- 6.17 0.588% * 0.0286% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HB2 LYS+ 78 18.03 +/- 2.57 0.113% * 0.0482% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1916 (1.68, 1.85, 34.48 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 0.02, residual support = 0.02: HD3 LYS+ 55 - HB2 LYS+ 66 11.84 +/- 2.58 24.441% * 35.7326% (0.87 0.02 0.02) = 55.774% kept HB3 LYS+ 81 - HB2 LYS+ 66 18.30 +/- 5.46 8.759% * 32.3322% (0.78 0.02 0.02) = 18.086% kept HB3 LYS+ 81 - HB3 LYS+ 72 13.87 +/- 2.57 12.494% * 11.1376% (0.27 0.02 0.02) = 8.886% kept HD3 LYS+ 55 - HB3 LYS+ 72 19.24 +/- 4.35 9.303% * 12.3089% (0.30 0.02 0.02) = 7.313% kept HG3 ARG+ 84 - HB2 LYS+ 66 16.31 +/- 4.13 13.963% * 6.3138% (0.15 0.02 0.02) = 5.630% kept HG3 ARG+ 84 - HB3 LYS+ 72 10.44 +/- 3.06 31.040% * 2.1749% (0.05 0.02 0.02) = 4.311% kept Distance limit 4.49 A violated in 18 structures by 3.93 A, eliminated. Peak unassigned. Peak 1917 (1.67, 1.66, 34.47 ppm): 1 diagonal assignment: HB3 MET 97 - HB3 MET 97 (0.36) kept Peak 1918 (1.51, 1.86, 34.37 ppm): 12 chemical-shift based assignments, quality = 0.553, support = 3.94, residual support = 43.0: O HB2 LYS+ 72 - HB3 LYS+ 72 1.75 +/- 0.00 74.329% * 49.3367% (0.55 10.0 3.63 42.95) = 80.005% kept O HG3 LYS+ 72 - HB3 LYS+ 72 2.84 +/- 0.19 18.204% * 50.3334% (0.56 10.0 5.16 42.95) = 19.990% kept HG LEU 43 - HB2 LYS+ 66 10.13 +/- 2.71 1.424% * 0.0430% (0.48 1.0 0.02 0.02) = 0.001% HB2 LYS+ 72 - HB2 LYS+ 66 12.31 +/- 3.41 0.816% * 0.0485% (0.54 1.0 0.02 0.02) = 0.001% HG3 LYS+ 72 - HB2 LYS+ 66 13.06 +/- 3.92 0.599% * 0.0495% (0.55 1.0 0.02 0.02) = 0.001% QB ALA 70 - HB3 LYS+ 72 6.76 +/- 0.96 1.673% * 0.0112% (0.13 1.0 0.02 1.63) = 0.000% HG LEU 43 - HB3 LYS+ 72 11.72 +/- 2.27 0.374% * 0.0437% (0.49 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 LYS+ 72 10.85 +/- 3.00 1.027% * 0.0155% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB2 LYS+ 66 21.73 +/- 6.49 0.284% * 0.0457% (0.51 1.0 0.02 0.02) = 0.000% QB ALA 70 - HB2 LYS+ 66 11.46 +/- 2.11 0.725% * 0.0110% (0.12 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LYS+ 66 13.65 +/- 4.70 0.448% * 0.0153% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB3 LYS+ 72 24.01 +/- 5.79 0.098% * 0.0465% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1919 (1.11, 1.85, 34.53 ppm): 12 chemical-shift based assignments, quality = 0.824, support = 2.07, residual support = 3.4: QG2 THR 61 - HB2 LYS+ 66 7.10 +/- 3.00 18.684% * 91.2462% (0.87 2.13 3.50) = 94.332% kept QG2 THR 95 - HB3 LYS+ 72 5.84 +/- 1.60 19.214% * 2.5978% (0.03 1.77 3.40) = 2.762% kept QG2 THR 96 - HB3 LYS+ 72 6.60 +/- 1.56 14.451% * 2.5459% (0.15 0.33 0.02) = 2.036% kept QG2 THR 96 - HB2 LYS+ 66 11.87 +/- 3.58 10.298% * 0.7097% (0.72 0.02 0.02) = 0.404% kept HG3 LYS+ 32 - HB2 LYS+ 66 13.64 +/- 2.74 2.119% * 1.5364% (0.28 0.11 0.02) = 0.180% kept QG2 THR 79 - HB2 LYS+ 66 15.11 +/- 5.12 2.774% * 0.5376% (0.54 0.02 0.02) = 0.083% QG2 THR 61 - HB3 LYS+ 72 14.18 +/- 4.21 6.142% * 0.1834% (0.19 0.02 0.02) = 0.062% QB ALA 33 - HB2 LYS+ 66 12.90 +/- 3.17 3.237% * 0.2736% (0.28 0.02 0.02) = 0.049% HG3 LYS+ 32 - HB3 LYS+ 72 11.38 +/- 4.25 10.182% * 0.0587% (0.06 0.02 0.02) = 0.033% QB ALA 33 - HB3 LYS+ 72 10.46 +/- 3.48 8.260% * 0.0587% (0.06 0.02 0.02) = 0.027% QG2 THR 95 - HB2 LYS+ 66 12.52 +/- 2.97 2.126% * 0.1368% (0.14 0.02 0.02) = 0.016% QG2 THR 79 - HB3 LYS+ 72 12.88 +/- 1.87 2.515% * 0.1153% (0.12 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1920 (1.10, 1.67, 34.54 ppm): 4 chemical-shift based assignments, quality = 0.301, support = 1.54, residual support = 3.52: T QG2 THR 96 - HB3 MET 97 5.53 +/- 0.88 48.690% * 53.8932% (0.31 10.00 1.61 4.68) = 56.090% kept T QG2 THR 95 - HB3 MET 97 5.92 +/- 1.97 45.985% * 44.5591% (0.29 10.00 1.45 2.05) = 43.799% kept T QG2 THR 61 - HB3 MET 97 13.74 +/- 2.53 3.510% * 1.4102% (0.66 10.00 0.02 0.02) = 0.106% kept QG2 THR 79 - HB3 MET 97 16.41 +/- 2.10 1.815% * 0.1376% (0.64 1.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1921 (0.90, 1.66, 34.53 ppm): 10 chemical-shift based assignments, quality = 0.637, support = 1.42, residual support = 1.81: HG13 ILE 68 - HB3 MET 97 6.66 +/- 2.67 27.885% * 39.9716% (0.76 1.31 0.71) = 47.376% kept QD1 LEU 67 - HB3 MET 97 8.14 +/- 2.65 19.312% * 31.5983% (0.79 0.99 0.40) = 25.937% kept QG2 VAL 99 - HB3 MET 97 5.93 +/- 1.39 25.495% * 23.5837% (0.28 2.10 5.33) = 25.556% kept QG2 VAL 73 - HB3 MET 97 9.91 +/- 2.65 11.424% * 1.7167% (0.31 0.14 0.02) = 0.834% kept QG1 VAL 40 - HB3 MET 97 9.88 +/- 2.57 6.603% * 0.2957% (0.37 0.02 0.02) = 0.083% QG1 VAL 47 - HB3 MET 97 12.59 +/- 2.61 2.389% * 0.6538% (0.81 0.02 0.02) = 0.066% QG1 VAL 80 - HB3 MET 97 14.27 +/- 2.92 1.731% * 0.5510% (0.68 0.02 0.02) = 0.041% QG2 VAL 47 - HB3 MET 97 12.83 +/- 3.00 2.660% * 0.3470% (0.43 0.02 0.02) = 0.039% QG2 VAL 105 - HB3 MET 97 15.70 +/- 2.57 1.265% * 0.6582% (0.82 0.02 0.02) = 0.035% QG2 VAL 87 - HB3 MET 97 15.41 +/- 2.30 1.237% * 0.6240% (0.77 0.02 0.02) = 0.033% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1922 (8.59, 1.88, 34.05 ppm): 4 chemical-shift based assignments, quality = 0.215, support = 4.34, residual support = 14.8: HN VAL 73 - HB3 LYS+ 72 4.21 +/- 0.28 78.904% * 98.3794% (0.22 4.35 14.85) = 99.856% kept HN LYS+ 20 - HB3 LYS+ 72 9.58 +/- 2.07 12.530% * 0.5207% (0.25 0.02 0.02) = 0.084% HN VAL 80 - HB3 LYS+ 72 13.46 +/- 2.56 4.572% * 0.5408% (0.26 0.02 0.02) = 0.032% HN THR 39 - HB3 LYS+ 72 13.94 +/- 2.45 3.994% * 0.5591% (0.27 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1923 (8.32, 2.18, 33.96 ppm): 16 chemical-shift based assignments, quality = 0.352, support = 3.14, residual support = 13.9: O HN VAL 99 - HB VAL 99 2.89 +/- 0.51 54.830% * 98.7229% (0.35 10.0 3.14 13.89) = 99.924% kept HN GLU- 50 - HG2 GLN 102 12.51 +/- 5.93 9.327% * 0.1779% (0.63 1.0 0.02 0.02) = 0.031% HN ASN 76 - HG2 GLN 102 14.34 +/- 5.83 2.818% * 0.2743% (0.98 1.0 0.02 0.02) = 0.014% HN GLU- 50 - HG3 GLN 102 13.11 +/- 6.02 13.009% * 0.0296% (0.11 1.0 0.02 0.02) = 0.007% HN ASN 76 - HB VAL 99 14.16 +/- 3.24 1.568% * 0.2197% (0.78 1.0 0.02 0.02) = 0.006% HN ASN 76 - HG3 GLN 102 14.26 +/- 6.38 5.154% * 0.0456% (0.16 1.0 0.02 0.02) = 0.004% HN ASN 76 - HB3 LYS+ 78 7.19 +/- 0.88 5.261% * 0.0393% (0.14 1.0 0.02 0.02) = 0.004% HN ALA 91 - HB VAL 99 15.52 +/- 4.79 2.855% * 0.0612% (0.22 1.0 0.02 0.02) = 0.003% HN VAL 99 - HG2 GLN 102 12.02 +/- 1.33 1.073% * 0.1233% (0.44 1.0 0.02 0.02) = 0.002% HN GLU- 50 - HB VAL 99 15.90 +/- 3.72 0.777% * 0.1424% (0.51 1.0 0.02 0.02) = 0.002% HN VAL 99 - HG3 GLN 102 12.05 +/- 1.18 1.099% * 0.0205% (0.07 1.0 0.02 0.02) = 0.000% HN ALA 91 - HG2 GLN 102 19.61 +/- 3.31 0.260% * 0.0764% (0.27 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 78 17.57 +/- 4.00 0.542% * 0.0255% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 99 - HB3 LYS+ 78 17.79 +/- 3.72 0.545% * 0.0177% (0.06 1.0 0.02 0.02) = 0.000% HN ALA 91 - HB3 LYS+ 78 15.82 +/- 2.89 0.634% * 0.0109% (0.04 1.0 0.02 0.02) = 0.000% HN ALA 91 - HG3 GLN 102 19.77 +/- 3.09 0.248% * 0.0127% (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 1924 (8.22, 1.85, 33.99 ppm): 8 chemical-shift based assignments, quality = 0.638, support = 4.48, residual support = 27.1: HN VAL 94 - HB3 LYS+ 72 3.87 +/- 1.21 58.217% * 96.8855% (0.64 4.49 27.16) = 99.788% kept HN VAL 105 - HB3 LYS+ 72 19.68 +/- 4.88 8.137% * 0.4234% (0.63 0.02 0.02) = 0.061% HN GLU- 45 - HB3 LYS+ 72 13.17 +/- 2.35 2.223% * 1.4937% (0.51 0.09 0.02) = 0.059% HN LEU 67 - HB3 LYS+ 72 10.03 +/- 2.36 8.952% * 0.2355% (0.35 0.02 0.37) = 0.037% HN ALA 33 - HB3 LYS+ 72 11.71 +/- 4.35 16.033% * 0.0784% (0.12 0.02 0.02) = 0.022% HN SER 49 - HB3 LYS+ 72 14.13 +/- 2.76 2.374% * 0.3584% (0.53 0.02 0.02) = 0.015% HN LYS+ 81 - HB3 LYS+ 72 13.36 +/- 2.51 2.980% * 0.2355% (0.35 0.02 0.02) = 0.012% HN GLY 58 - HB3 LYS+ 72 20.68 +/- 3.90 1.086% * 0.2895% (0.43 0.02 0.02) = 0.006% Distance limit 5.28 A violated in 0 structures by 0.07 A, kept. Peak 1925 (7.97, 1.87, 34.08 ppm): 2 chemical-shift based assignments, quality = 0.414, support = 4.38, residual support = 43.0: O HN LYS+ 72 - HB3 LYS+ 72 3.07 +/- 0.53 97.268% * 99.9063% (0.41 10.0 4.38 42.95) = 99.997% kept HN LEU 43 - HB3 LYS+ 72 11.83 +/- 1.99 2.732% * 0.0937% (0.39 1.0 0.02 0.02) = 0.003% 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): 3 chemical-shift based assignments, quality = 0.346, support = 0.02, residual support = 0.02: HA GLU- 107 - HG2 GLN 102 13.35 +/- 3.12 50.496% * 46.6131% (0.36 0.02 0.02) = 65.291% kept HA GLU- 107 - HB VAL 99 19.41 +/- 4.55 22.913% * 45.7661% (0.36 0.02 0.02) = 29.088% kept HA GLU- 107 - HB3 LYS+ 78 22.29 +/- 9.07 26.591% * 7.6208% (0.06 0.02 0.02) = 5.621% kept Distance limit 5.50 A violated in 20 structures by 6.36 A, eliminated. Peak unassigned. Peak 1928 (4.58, 1.87, 34.09 ppm): 2 chemical-shift based assignments, quality = 0.521, support = 4.25, residual support = 43.0: O HA LYS+ 72 - HB3 LYS+ 72 2.57 +/- 0.27 99.716% * 99.8918% (0.52 10.0 4.25 42.95) = 100.000% kept HA ASP- 25 - HB3 LYS+ 72 20.99 +/- 3.18 0.284% * 0.1082% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 5.22 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1933 (0.97, 2.18, 33.97 ppm): 15 chemical-shift based assignments, quality = 0.163, support = 0.46, residual support = 0.873: HG2 LYS+ 20 - HB VAL 99 8.28 +/- 1.70 12.052% * 63.7423% (0.16 0.59 1.15) = 75.140% kept HG2 LYS+ 20 - HG2 GLN 102 10.48 +/- 2.46 7.765% * 14.8723% (0.19 0.12 0.02) = 11.295% kept QG2 ILE 29 - HG2 GLN 102 9.98 +/- 3.87 11.648% * 2.5532% (0.19 0.02 0.02) = 2.909% kept HG3 LYS+ 63 - HG2 GLN 102 17.03 +/- 5.93 6.281% * 3.5871% (0.26 0.02 0.02) = 2.204% kept HG12 ILE 68 - HB VAL 99 10.51 +/- 2.00 8.609% * 2.1559% (0.16 0.02 0.13) = 1.815% kept HG12 ILE 68 - HG2 GLN 102 12.74 +/- 3.02 6.738% * 2.5532% (0.19 0.02 0.02) = 1.683% kept QG2 ILE 29 - HB VAL 99 10.88 +/- 2.99 7.885% * 2.1559% (0.16 0.02 0.02) = 1.663% kept HG3 LYS+ 63 - HB VAL 99 16.88 +/- 5.66 3.564% * 3.0290% (0.22 0.02 0.02) = 1.056% kept QG2 VAL 62 - HB VAL 99 14.31 +/- 4.23 4.577% * 1.6809% (0.12 0.02 0.02) = 0.753% kept QG2 VAL 62 - HG2 GLN 102 14.54 +/- 3.62 3.258% * 1.9906% (0.14 0.02 0.02) = 0.634% kept HG12 ILE 68 - HB3 LYS+ 78 13.86 +/- 4.73 8.240% * 0.3240% (0.02 0.02 0.02) = 0.261% kept QG2 ILE 29 - HB3 LYS+ 78 13.36 +/- 4.33 7.480% * 0.3240% (0.02 0.02 0.02) = 0.237% kept QG2 VAL 62 - HB3 LYS+ 78 15.27 +/- 7.08 7.191% * 0.2526% (0.02 0.02 0.02) = 0.178% kept HG2 LYS+ 20 - HB3 LYS+ 78 16.10 +/- 4.43 2.757% * 0.3240% (0.02 0.02 0.02) = 0.087% HG3 LYS+ 63 - HB3 LYS+ 78 19.25 +/- 6.77 1.957% * 0.4552% (0.03 0.02 0.02) = 0.087% Distance limit 4.94 A violated in 6 structures by 0.96 A, kept. Not enough quality. Peak unassigned. Peak 1934 (0.82, 1.85, 33.98 ppm): 7 chemical-shift based assignments, quality = 0.65, support = 3.66, residual support = 26.9: T QG1 VAL 94 - HB3 LYS+ 72 2.73 +/- 0.90 54.363% * 95.5912% (0.65 10.00 3.69 27.16) = 99.035% kept QD2 LEU 67 - HB3 LYS+ 72 7.50 +/- 2.90 14.727% * 2.0295% (0.37 1.00 0.75 0.37) = 0.570% kept QB ALA 93 - HB3 LYS+ 72 5.93 +/- 1.09 8.985% * 2.1218% (0.25 1.00 1.18 0.02) = 0.363% kept QD2 LEU 17 - HB3 LYS+ 72 7.75 +/- 3.46 13.266% * 0.0882% (0.60 1.00 0.02 0.02) = 0.022% QD2 LEU 90 - HB3 LYS+ 72 8.46 +/- 2.22 4.462% * 0.0798% (0.55 1.00 0.02 0.02) = 0.007% QD1 ILE 29 - HB3 LYS+ 72 12.17 +/- 2.13 1.431% * 0.0765% (0.52 1.00 0.02 0.02) = 0.002% QD1 ILE 100 - HB3 LYS+ 72 9.85 +/- 2.25 2.766% * 0.0129% (0.09 1.00 0.02 0.02) = 0.001% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1935 (0.69, 1.85, 33.99 ppm): 9 chemical-shift based assignments, quality = 0.641, support = 4.67, residual support = 26.4: QG2 VAL 94 - HB3 LYS+ 72 2.68 +/- 0.61 65.055% * 71.7837% (0.64 4.79 27.16) = 96.994% kept QD1 ILE 19 - HB3 LYS+ 72 7.46 +/- 1.68 8.157% * 11.1008% (0.67 0.71 0.46) = 1.881% kept HG12 ILE 19 - HB3 LYS+ 72 8.92 +/- 1.70 3.059% * 8.1831% (0.63 0.56 0.46) = 0.520% kept HG LEU 74 - HB3 LYS+ 72 7.79 +/- 1.35 4.662% * 3.4466% (0.10 1.41 2.69) = 0.334% kept QG2 ILE 101 - HB3 LYS+ 72 11.66 +/- 2.64 2.002% * 4.7064% (0.33 0.61 0.02) = 0.196% kept HG LEU 67 - HB3 LYS+ 72 10.04 +/- 3.42 10.086% * 0.2646% (0.57 0.02 0.37) = 0.055% QG1 VAL 62 - HB3 LYS+ 72 14.72 +/- 4.41 4.306% * 0.1421% (0.30 0.02 0.12) = 0.013% QG2 ILE 48 - HB3 LYS+ 72 10.68 +/- 2.51 2.213% * 0.1189% (0.26 0.02 0.02) = 0.005% HG2 PRO 59 - HB3 LYS+ 72 19.58 +/- 4.76 0.459% * 0.2537% (0.54 0.02 0.02) = 0.002% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1936 (0.58, 2.18, 34.00 ppm): 6 chemical-shift based assignments, quality = 0.788, support = 1.37, residual support = 2.35: T QD1 LEU 23 - HB VAL 99 12.42 +/- 2.82 9.974% * 77.8457% (0.80 10.00 1.96 2.70) = 57.092% kept T QD1 LEU 23 - HG2 GLN 102 9.59 +/- 5.38 26.434% * 19.7474% (0.85 10.00 0.47 0.80) = 38.383% kept QD1 ILE 101 - HB VAL 99 4.51 +/- 0.95 37.278% * 1.1462% (0.14 1.00 1.63 2.97) = 3.142% kept QD1 ILE 101 - HG2 GLN 102 6.53 +/- 0.84 15.000% * 1.2484% (0.15 1.00 1.68 29.26) = 1.377% kept QD1 LEU 23 - HB3 LYS+ 78 15.54 +/- 4.39 7.491% * 0.0105% (0.11 1.00 0.02 0.02) = 0.006% QD1 ILE 101 - HB3 LYS+ 78 13.72 +/- 4.60 3.821% * 0.0019% (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 1937 (8.93, 2.23, 33.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1940 (4.69, 2.11, 33.83 ppm): 5 chemical-shift based assignments, quality = 0.133, support = 0.02, residual support = 0.02: HA THR 61 - HG3 GLN 102 16.05 +/- 4.35 21.614% * 31.5950% (0.19 0.02 0.02) = 36.686% kept HA2 GLY 30 - HG3 GLN 102 14.48 +/- 4.17 27.647% * 11.6749% (0.07 0.02 0.02) = 17.341% kept HA TYR 83 - HG3 GLN 102 16.25 +/- 4.60 22.430% * 14.0709% (0.08 0.02 0.02) = 16.955% kept HA ASN 89 - HG3 GLN 102 20.02 +/- 4.26 9.768% * 28.5883% (0.17 0.02 0.02) = 15.002% kept HA THR 39 - HG3 GLN 102 17.63 +/- 4.33 18.541% * 14.0709% (0.08 0.02 0.02) = 14.016% kept Distance limit 5.50 A violated in 19 structures by 4.90 A, eliminated. Peak unassigned. 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): 2 diagonal assignments: HG2 GLN 102 - HG2 GLN 102 (0.18) kept HB VAL 99 - HB VAL 99 (0.07) kept Peak 1946 (2.21, 2.23, 33.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1949 (1.91, 2.23, 33.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 3 chemical-shift based assignments, quality = 0.286, support = 3.97, residual support = 68.3: O HA LYS+ 81 - HB3 LYS+ 81 2.95 +/- 0.18 98.355% * 99.7911% (0.29 10.0 3.97 68.27) = 99.999% kept HA SER 27 - HB3 LYS+ 81 21.65 +/- 5.91 1.274% * 0.0712% (0.20 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HB3 LYS+ 81 24.38 +/- 4.52 0.372% * 0.1377% (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 1958 (8.35, 1.80, 33.11 ppm): 15 chemical-shift based assignments, quality = 0.215, support = 3.34, residual support = 39.8: O HN LYS+ 108 - HB3 LYS+ 108 3.54 +/- 0.31 49.016% * 96.5253% (0.21 10.0 3.35 39.90) = 99.718% kept HN GLU- 50 - HB3 LYS+ 44 9.85 +/- 1.74 4.962% * 2.0737% (0.63 1.0 0.15 0.02) = 0.217% kept HN ALA 103 - HB3 LYS+ 108 11.94 +/- 4.45 11.322% * 0.1093% (0.24 1.0 0.02 0.02) = 0.026% HN GLY 71 - HB3 LYS+ 44 13.12 +/- 3.07 2.793% * 0.2316% (0.51 1.0 0.02 0.02) = 0.014% HN ALA 103 - HB3 LYS+ 44 17.32 +/- 4.74 1.200% * 0.4165% (0.92 1.0 0.02 0.02) = 0.011% HN LYS+ 108 - HB3 LYS+ 44 22.42 +/- 5.73 0.585% * 0.3678% (0.82 1.0 0.02 0.02) = 0.005% HN ALA 103 - HB2 PRO 59 16.63 +/- 7.32 11.293% * 0.0166% (0.04 1.0 0.02 0.02) = 0.004% HN ASN 76 - HB3 LYS+ 44 16.62 +/- 5.16 1.347% * 0.0679% (0.15 1.0 0.02 0.02) = 0.002% HN GLU- 50 - HB3 LYS+ 108 20.16 +/- 7.41 0.867% * 0.0748% (0.17 1.0 0.02 0.02) = 0.001% HN GLY 71 - HB3 LYS+ 108 22.89 +/- 5.54 0.580% * 0.0608% (0.13 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HB2 PRO 59 12.40 +/- 3.02 2.740% * 0.0113% (0.03 1.0 0.02 0.02) = 0.001% HN GLY 71 - HB2 PRO 59 18.17 +/- 4.61 3.154% * 0.0092% (0.02 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB2 PRO 59 15.66 +/- 6.86 8.610% * 0.0027% (0.01 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 108 22.02 +/- 7.59 0.743% * 0.0178% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 PRO 59 22.36 +/- 8.04 0.787% * 0.0146% (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 1959 (8.33, 1.71, 33.16 ppm): 5 chemical-shift based assignments, quality = 0.138, support = 0.02, residual support = 0.695: HN ASN 76 - HB3 LYS+ 81 10.64 +/- 1.44 49.360% * 35.3938% (0.15 0.02 0.99) = 69.890% kept HN GLU- 50 - HB3 LYS+ 81 20.04 +/- 3.61 10.750% * 39.1162% (0.17 0.02 0.02) = 16.822% kept HN ALA 103 - HB3 LYS+ 81 20.77 +/- 6.32 12.442% * 10.5661% (0.05 0.02 0.02) = 5.259% kept HN LYS+ 108 - HB3 LYS+ 81 25.63 +/- 9.56 15.963% * 6.5381% (0.03 0.02 0.02) = 4.175% kept HN VAL 99 - HB3 LYS+ 81 20.29 +/- 3.79 11.485% * 8.3858% (0.04 0.02 0.02) = 3.853% kept Distance limit 5.50 A violated in 19 structures by 4.58 A, eliminated. Peak unassigned. Peak 1960 (8.27, 1.69, 33.19 ppm): 4 chemical-shift based assignments, quality = 0.549, support = 0.02, residual support = 0.02: HN ASN 89 - HB3 LYS+ 81 15.46 +/- 2.78 25.802% * 40.6492% (0.74 0.02 0.02) = 45.565% kept HN ASP- 28 - HB3 LYS+ 81 20.30 +/- 5.39 22.035% * 24.9305% (0.45 0.02 0.02) = 23.865% kept HN THR 106 - HB3 LYS+ 81 23.72 +/- 8.52 15.866% * 26.7084% (0.48 0.02 0.02) = 18.409% kept HN ALA 91 - HB3 LYS+ 81 13.91 +/- 3.59 36.297% * 7.7118% (0.14 0.02 0.02) = 12.161% kept Distance limit 5.50 A violated in 20 structures by 5.96 A, eliminated. Peak unassigned. Peak 1961 (8.24, 2.03, 33.03 ppm): 16 chemical-shift based assignments, quality = 0.152, support = 3.51, residual support = 23.2: O HN VAL 105 - HB VAL 105 2.44 +/- 0.43 55.093% * 58.7927% (0.15 10.0 3.45 24.40) = 86.450% kept HN THR 106 - HB VAL 105 4.13 +/- 0.53 19.312% * 14.6613% (0.16 1.0 4.57 21.89) = 7.557% kept HN GLU- 45 - HB2 LYS+ 44 4.04 +/- 0.74 17.667% * 11.9312% (0.18 1.0 3.24 8.71) = 5.626% kept HN LEU 67 - HB2 LYS+ 44 10.66 +/- 2.06 0.956% * 11.4513% (0.82 1.0 0.70 1.50) = 0.292% kept HN SER 49 - HB2 LYS+ 44 8.70 +/- 1.27 1.416% * 1.4139% (0.78 1.0 0.09 0.02) = 0.053% HN GLY 58 - HB VAL 105 17.46 +/- 9.51 1.782% * 0.1427% (0.36 1.0 0.02 0.02) = 0.007% HN GLY 58 - HB2 LYS+ 44 15.47 +/- 3.27 0.353% * 0.3306% (0.82 1.0 0.02 0.02) = 0.003% HN LYS+ 81 - HB VAL 105 20.91 +/- 8.84 0.561% * 0.1417% (0.35 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HB2 LYS+ 44 19.00 +/- 4.45 0.218% * 0.3284% (0.82 1.0 0.02 0.02) = 0.002% HN SER 49 - HB VAL 105 17.26 +/- 5.77 0.397% * 0.1353% (0.34 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB VAL 105 21.94 +/- 5.40 0.818% * 0.0641% (0.16 1.0 0.02 0.02) = 0.001% HN THR 106 - HB2 LYS+ 44 20.97 +/- 4.40 0.337% * 0.1485% (0.37 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB VAL 105 16.62 +/- 4.18 0.329% * 0.1417% (0.35 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB2 LYS+ 44 18.50 +/- 4.22 0.282% * 0.1362% (0.34 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB2 LYS+ 44 17.95 +/- 2.98 0.218% * 0.1485% (0.37 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB VAL 105 18.28 +/- 4.08 0.261% * 0.0318% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1963 (4.26, 1.79, 33.17 ppm): 26 chemical-shift based assignments, quality = 0.231, support = 3.35, residual support = 39.9: O HA LYS+ 108 - HB3 LYS+ 108 2.69 +/- 0.30 66.663% * 95.7229% (0.23 10.0 3.35 39.90) = 99.920% kept HD3 PRO 59 - HB3 LYS+ 44 15.77 +/- 4.26 2.539% * 0.2728% (0.66 1.0 0.02 0.02) = 0.011% HA VAL 65 - HB3 LYS+ 44 13.17 +/- 3.67 2.039% * 0.3008% (0.73 1.0 0.02 0.02) = 0.010% HA GLU- 54 - HB3 LYS+ 44 13.23 +/- 3.97 9.059% * 0.0658% (0.16 1.0 0.02 0.02) = 0.009% HA GLU- 56 - HB3 LYS+ 44 13.13 +/- 3.55 1.546% * 0.3554% (0.86 1.0 0.02 0.02) = 0.009% HA PRO 52 - HB3 LYS+ 44 12.38 +/- 2.99 1.489% * 0.2728% (0.66 1.0 0.02 0.02) = 0.006% HA GLU- 75 - HB3 LYS+ 44 15.70 +/- 5.07 0.909% * 0.3748% (0.90 1.0 0.02 0.02) = 0.005% HA VAL 65 - HB3 LYS+ 108 21.45 +/- 6.18 2.418% * 0.1264% (0.30 1.0 0.02 0.02) = 0.005% HA PRO 52 - HB3 LYS+ 108 20.43 +/- 8.06 1.802% * 0.1146% (0.28 1.0 0.02 0.02) = 0.003% HA PRO 59 - HB3 LYS+ 44 15.59 +/- 3.67 0.820% * 0.2127% (0.51 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HB3 LYS+ 44 16.09 +/- 3.92 0.533% * 0.3138% (0.76 1.0 0.02 0.02) = 0.003% HA SER 85 - HB3 LYS+ 44 15.30 +/- 3.93 0.584% * 0.2728% (0.66 1.0 0.02 0.02) = 0.002% HD3 PRO 59 - HB3 LYS+ 108 20.96 +/- 9.89 1.289% * 0.1146% (0.28 1.0 0.02 0.02) = 0.002% HA GLU- 56 - HB3 LYS+ 108 20.09 +/- 8.10 0.905% * 0.1493% (0.36 1.0 0.02 0.02) = 0.002% HA THR 106 - HB3 LYS+ 108 7.95 +/- 0.73 3.036% * 0.0394% (0.09 1.0 0.02 0.15) = 0.002% HA ALA 91 - HB3 LYS+ 44 17.76 +/- 3.31 0.353% * 0.2581% (0.62 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB3 LYS+ 108 21.43 +/- 6.83 0.474% * 0.1575% (0.38 1.0 0.02 0.02) = 0.001% HA PRO 59 - HB3 LYS+ 108 21.75 +/- 8.93 0.732% * 0.0894% (0.22 1.0 0.02 0.02) = 0.001% HA SER 85 - HB3 LYS+ 108 23.64 +/- 7.82 0.496% * 0.1146% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 LYS+ 44 22.76 +/- 6.06 0.204% * 0.2279% (0.55 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 LYS+ 108 23.37 +/- 7.61 0.342% * 0.1318% (0.32 1.0 0.02 0.02) = 0.001% HA ALA 91 - HB3 LYS+ 108 25.70 +/- 7.11 0.240% * 0.1084% (0.26 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 44 21.29 +/- 4.87 0.243% * 0.0937% (0.23 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 44 17.28 +/- 3.19 0.391% * 0.0580% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 108 21.19 +/- 8.64 0.589% * 0.0276% (0.07 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 108 25.87 +/- 8.09 0.305% * 0.0244% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1965 (4.12, 2.03, 33.02 ppm): 16 chemical-shift based assignments, quality = 0.124, support = 3.92, residual support = 24.3: O HA VAL 105 - HB VAL 105 2.76 +/- 0.24 64.749% * 74.6998% (0.12 10.0 1.00 3.97 24.40) = 97.334% kept HB THR 106 - HB VAL 105 6.38 +/- 0.82 6.267% * 19.0082% (0.26 1.0 1.00 2.33 21.89) = 2.397% kept HA THR 46 - HB2 LYS+ 44 7.04 +/- 1.04 4.911% * 1.6375% (0.52 1.0 1.00 0.10 0.02) = 0.162% kept T HA VAL 105 - HB2 LYS+ 44 20.08 +/- 4.16 0.797% * 1.9495% (0.31 1.0 10.00 0.02 0.02) = 0.031% HA ARG+ 53 - HB2 LYS+ 44 12.75 +/- 3.96 2.813% * 0.4576% (0.74 1.0 1.00 0.02 0.02) = 0.026% HD2 PRO 59 - HB VAL 105 18.15 +/- 9.81 3.807% * 0.1576% (0.25 1.0 1.00 0.02 0.02) = 0.012% T HA VAL 87 - HB VAL 105 23.26 +/- 8.06 1.029% * 0.3182% (0.05 1.0 10.00 0.02 0.02) = 0.007% HA2 GLY 71 - HB2 LYS+ 44 14.76 +/- 3.31 0.929% * 0.3257% (0.52 1.0 1.00 0.02 0.02) = 0.006% HD2 PRO 59 - HB2 LYS+ 44 16.59 +/- 3.91 0.598% * 0.4113% (0.66 1.0 1.00 0.02 0.02) = 0.005% HA ALA 70 - HB2 LYS+ 44 12.73 +/- 3.58 3.049% * 0.0732% (0.12 1.0 1.00 0.02 0.85) = 0.004% HA ALA 70 - HB VAL 105 20.03 +/- 5.97 7.706% * 0.0280% (0.05 1.0 1.00 0.02 0.02) = 0.004% HA ARG+ 53 - HB VAL 105 18.33 +/- 7.17 0.860% * 0.1754% (0.28 1.0 1.00 0.02 0.02) = 0.003% HB THR 106 - HB2 LYS+ 44 22.04 +/- 4.61 0.343% * 0.4253% (0.68 1.0 1.00 0.02 0.02) = 0.003% HA2 GLY 71 - HB VAL 105 20.32 +/- 5.52 0.962% * 0.1248% (0.20 1.0 1.00 0.02 0.02) = 0.002% HA THR 46 - HB VAL 105 18.10 +/- 5.03 0.688% * 0.1248% (0.20 1.0 1.00 0.02 0.02) = 0.002% HA VAL 87 - HB2 LYS+ 44 17.82 +/- 4.91 0.492% * 0.0830% (0.13 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1972 (2.10, 2.09, 32.97 ppm): 1 diagonal assignment: HB VAL 87 - HB VAL 87 (0.13) kept Peak 1974 (2.04, 2.03, 33.01 ppm): 1 diagonal assignment: HB2 LYS+ 44 - HB2 LYS+ 44 (0.43) kept Peak 1988 (1.78, 1.79, 33.13 ppm): 2 diagonal assignments: HB3 LYS+ 44 - HB3 LYS+ 44 (0.39) kept HB3 LYS+ 108 - HB3 LYS+ 108 (0.17) kept Peak 1992 (1.63, 2.03, 32.94 ppm): 18 chemical-shift based assignments, quality = 0.513, support = 0.755, residual support = 0.924: HB2 LEU 67 - HB2 LYS+ 44 10.08 +/- 3.04 9.921% * 53.0592% (0.53 1.00 1.08 1.50) = 55.752% kept HG LEU 23 - HB2 LYS+ 44 10.49 +/- 4.78 14.337% * 21.4368% (0.55 1.00 0.42 0.27) = 32.550% kept HB3 ARG+ 22 - HB2 LYS+ 44 11.88 +/- 3.59 7.926% * 7.5027% (0.30 1.00 0.27 0.02) = 6.298% kept T HG12 ILE 101 - HB2 LYS+ 44 15.78 +/- 3.73 2.291% * 9.8416% (0.53 10.00 0.02 0.02) = 2.388% kept T HG3 ARG+ 84 - HB2 LYS+ 44 16.85 +/- 3.18 1.864% * 2.6584% (0.14 10.00 0.02 0.02) = 0.525% kept HB3 LEU 17 - HB2 LYS+ 44 14.08 +/- 3.46 3.522% * 1.3373% (0.10 1.00 0.14 0.02) = 0.499% kept HG3 LYS+ 78 - HB2 LYS+ 44 17.09 +/- 5.89 5.881% * 0.6897% (0.37 1.00 0.02 0.02) = 0.430% kept HB ILE 100 - HB2 LYS+ 44 14.53 +/- 3.48 3.301% * 0.9842% (0.53 1.00 0.02 0.02) = 0.344% kept HG12 ILE 101 - HB VAL 105 11.20 +/- 2.32 8.861% * 0.3213% (0.17 1.00 0.02 0.02) = 0.302% kept HG3 LYS+ 78 - HB VAL 105 19.23 +/- 9.17 9.015% * 0.2252% (0.12 1.00 0.02 0.02) = 0.215% kept HB ILE 100 - HB VAL 105 12.67 +/- 2.71 5.267% * 0.3213% (0.17 1.00 0.02 0.02) = 0.179% kept HB3 MET 97 - HB2 LYS+ 44 14.23 +/- 2.18 2.497% * 0.4780% (0.26 1.00 0.02 0.02) = 0.126% kept HG LEU 23 - HB VAL 105 16.83 +/- 4.76 3.474% * 0.3359% (0.18 1.00 0.02 0.02) = 0.124% kept HB2 LEU 67 - HB VAL 105 16.88 +/- 3.55 2.253% * 0.3213% (0.17 1.00 0.02 0.02) = 0.077% HG3 ARG+ 84 - HB VAL 105 19.82 +/- 7.82 6.831% * 0.0868% (0.05 1.00 0.02 0.02) = 0.063% HB3 LEU 17 - HB VAL 105 18.54 +/- 6.60 8.764% * 0.0610% (0.03 1.00 0.02 0.02) = 0.057% HB3 ARG+ 22 - HB VAL 105 17.59 +/- 4.67 2.772% * 0.1831% (0.10 1.00 0.02 0.02) = 0.054% HB3 MET 97 - HB VAL 105 17.99 +/- 2.86 1.222% * 0.1561% (0.08 1.00 0.02 0.02) = 0.020% Distance limit 5.32 A violated in 4 structures by 0.84 A, kept. Peak 1997 (0.92, 2.03, 32.99 ppm): 28 chemical-shift based assignments, quality = 0.113, support = 3.12, residual support = 24.1: O QG2 VAL 105 - HB VAL 105 2.13 +/- 0.01 36.521% * 40.9429% (0.12 10.0 3.10 24.40) = 54.622% kept O QG1 VAL 105 - HB VAL 105 2.11 +/- 0.02 37.340% * 32.4222% (0.10 10.0 3.18 24.40) = 44.225% kept QD1 LEU 67 - HB2 LYS+ 44 9.06 +/- 2.76 1.824% * 13.5578% (0.44 1.0 1.80 1.50) = 0.903% kept HG13 ILE 68 - HB2 LYS+ 44 9.75 +/- 1.35 0.476% * 11.4066% (0.49 1.0 1.36 0.25) = 0.198% kept QD1 LEU 17 - HB VAL 105 15.59 +/- 6.35 9.317% * 0.0352% (0.10 1.0 0.02 0.02) = 0.012% QG1 VAL 47 - HB2 LYS+ 44 7.10 +/- 1.63 1.724% * 0.1333% (0.39 1.0 0.02 0.02) = 0.008% QG2 VAL 73 - HB2 LYS+ 44 13.13 +/- 3.84 0.676% * 0.2121% (0.62 1.0 0.02 0.02) = 0.005% QG2 VAL 87 - HB2 LYS+ 44 13.87 +/- 4.63 0.701% * 0.1596% (0.47 1.0 0.02 0.02) = 0.004% QG2 VAL 105 - HB2 LYS+ 44 16.34 +/- 4.14 0.866% * 0.1244% (0.37 1.0 0.02 0.02) = 0.004% QG2 VAL 62 - HB2 LYS+ 44 12.30 +/- 4.74 2.403% * 0.0385% (0.11 1.0 0.02 0.02) = 0.003% QG1 VAL 105 - HB2 LYS+ 44 16.55 +/- 3.88 0.790% * 0.0985% (0.29 1.0 0.02 0.02) = 0.003% QG2 ILE 29 - HB2 LYS+ 44 7.53 +/- 2.21 2.528% * 0.0297% (0.09 1.0 0.02 0.02) = 0.003% QG2 VAL 73 - HB VAL 105 15.17 +/- 5.87 0.642% * 0.0698% (0.21 1.0 0.02 0.02) = 0.002% HG12 ILE 29 - HB2 LYS+ 44 9.45 +/- 2.55 0.899% * 0.0435% (0.13 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HB2 LYS+ 44 12.53 +/- 3.01 0.360% * 0.1070% (0.31 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB2 LYS+ 44 14.89 +/- 1.93 0.126% * 0.2079% (0.61 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB2 LYS+ 44 9.45 +/- 1.30 0.506% * 0.0297% (0.09 1.0 0.02 0.25) = 0.001% QG2 VAL 99 - HB VAL 105 13.26 +/- 1.91 0.191% * 0.0684% (0.20 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 105 19.14 +/- 6.22 0.216% * 0.0525% (0.15 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 105 14.78 +/- 3.69 0.218% * 0.0497% (0.15 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB2 LYS+ 44 15.43 +/- 3.38 0.170% * 0.0489% (0.14 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 105 15.83 +/- 4.39 0.179% * 0.0439% (0.13 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 105 16.83 +/- 3.55 0.130% * 0.0553% (0.16 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 105 16.22 +/- 6.72 0.348% * 0.0161% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 105 15.66 +/- 5.47 0.329% * 0.0127% (0.04 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 105 13.61 +/- 3.04 0.275% * 0.0098% (0.03 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 105 17.01 +/- 3.58 0.126% * 0.0143% (0.04 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 105 17.24 +/- 3.60 0.120% * 0.0098% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1998 (8.07, 1.97, 32.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 5 chemical-shift based assignments, quality = 0.504, support = 0.317, residual support = 0.376: HA LYS+ 55 - HB3 LYS+ 63 10.92 +/- 4.53 35.256% * 42.8600% (0.24 0.46 0.62) = 59.228% kept HA LYS+ 78 - HB3 LYS+ 63 19.44 +/- 7.11 18.720% * 46.4861% (0.95 0.13 0.02) = 34.108% kept HA LEU 17 - HB3 LYS+ 63 17.65 +/- 4.80 17.353% * 4.5441% (0.60 0.02 0.02) = 3.091% kept HA THR 79 - HB3 LYS+ 63 19.84 +/- 6.69 15.846% * 4.2416% (0.56 0.02 0.02) = 2.634% kept HB THR 46 - HB3 LYS+ 63 15.09 +/- 4.61 12.825% * 1.8681% (0.24 0.02 0.02) = 0.939% kept Distance limit 5.50 A violated in 12 structures by 3.33 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 2001 (4.00, 1.96, 32.85 ppm): 4 chemical-shift based assignments, quality = 0.311, support = 0.02, residual support = 0.02: HB THR 39 - HB3 LYS+ 55 17.10 +/- 4.72 34.370% * 37.4828% (0.40 0.02 0.02) = 48.432% kept HB THR 38 - HB3 LYS+ 55 19.19 +/- 4.33 23.126% * 22.9885% (0.25 0.02 0.02) = 19.986% kept HB THR 95 - HB3 LYS+ 55 21.26 +/- 5.88 22.939% * 19.7644% (0.21 0.02 0.02) = 17.044% kept HA1 GLY 92 - HB3 LYS+ 55 22.52 +/- 4.89 19.566% * 19.7644% (0.21 0.02 0.02) = 14.538% kept Distance limit 5.46 A violated in 19 structures by 8.54 A, eliminated. Peak unassigned. Peak 2018 (1.75, 2.03, 32.81 ppm): 10 chemical-shift based assignments, quality = 0.242, support = 0.401, residual support = 0.316: T HB2 ARG+ 84 - HB VAL 62 18.88 +/- 6.26 7.802% * 53.6586% (0.22 10.00 0.51 0.51) = 53.893% kept T HB3 GLU- 18 - HB2 LYS+ 44 15.06 +/- 2.89 7.739% * 37.2486% (0.27 10.00 0.29 0.11) = 37.107% kept HB VAL 94 - HB VAL 62 18.28 +/- 6.41 10.646% * 3.8100% (0.24 1.00 0.34 0.02) = 5.221% kept T HB2 ARG+ 84 - HB2 LYS+ 44 17.00 +/- 3.96 5.871% * 2.4020% (0.25 10.00 0.02 0.02) = 1.815% kept T HB3 GLU- 18 - HB VAL 62 18.20 +/- 4.21 3.685% * 2.2354% (0.24 10.00 0.02 0.02) = 1.060% kept HB3 GLU- 50 - HB2 LYS+ 44 8.98 +/- 2.92 20.372% * 0.0953% (0.10 1.00 0.02 0.02) = 0.250% kept HB3 ARG+ 53 - HB2 LYS+ 44 11.48 +/- 3.91 16.903% * 0.1138% (0.12 1.00 0.02 0.02) = 0.248% kept HB3 GLU- 50 - HB VAL 62 14.56 +/- 5.54 13.572% * 0.0841% (0.09 1.00 0.02 0.02) = 0.147% kept HB VAL 94 - HB2 LYS+ 44 16.56 +/- 2.82 4.350% * 0.2517% (0.27 1.00 0.02 0.02) = 0.141% kept HB3 ARG+ 53 - HB VAL 62 14.14 +/- 4.32 9.058% * 0.1004% (0.11 1.00 0.02 0.02) = 0.117% kept Distance limit 5.28 A violated in 6 structures by 1.19 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 2019 (1.61, 2.12, 32.96 ppm): 8 chemical-shift based assignments, quality = 0.386, support = 0.02, residual support = 0.0332: HB3 LEU 17 - HB VAL 87 13.35 +/- 5.46 22.715% * 17.0865% (0.48 0.02 0.02) = 30.256% kept HB2 LEU 67 - HB VAL 87 16.46 +/- 4.25 15.077% * 11.5557% (0.32 0.02 0.02) = 13.582% kept HG12 ILE 101 - HB VAL 87 18.71 +/- 5.92 14.422% * 11.5557% (0.32 0.02 0.12) = 12.991% kept HG LEU 23 - HB VAL 87 18.67 +/- 7.05 14.794% * 10.0237% (0.28 0.02 0.02) = 11.560% kept HD3 LYS+ 32 - HB VAL 87 18.44 +/- 4.48 9.503% * 15.2557% (0.43 0.02 0.02) = 11.302% kept HG3 LYS+ 78 - HB VAL 87 18.22 +/- 3.01 7.815% * 17.0865% (0.48 0.02 0.02) = 10.409% kept HB ILE 100 - HB VAL 87 19.37 +/- 4.26 6.136% * 11.5557% (0.32 0.02 0.02) = 5.527% kept HB3 LYS+ 32 - HB VAL 87 18.72 +/- 4.76 9.539% * 5.8804% (0.16 0.02 0.02) = 4.373% kept Distance limit 5.32 A violated in 17 structures by 4.11 A, eliminated. Peak unassigned. Peak 2020 (1.53, 2.03, 32.90 ppm): 27 chemical-shift based assignments, quality = 0.312, support = 0.502, residual support = 4.28: HG LEU 43 - HB2 LYS+ 44 6.09 +/- 1.18 15.192% * 38.7227% (0.31 0.60 7.66) = 54.820% kept HB3 LEU 23 - HB2 LYS+ 44 9.88 +/- 4.66 9.386% * 34.0098% (0.39 0.43 0.27) = 29.746% kept QG2 THR 24 - HB2 LYS+ 44 11.21 +/- 4.39 8.586% * 11.8669% (0.22 0.27 0.02) = 9.495% kept QG2 THR 24 - HB VAL 105 16.80 +/- 5.65 6.667% * 6.2375% (0.07 0.43 0.02) = 3.875% kept HG13 ILE 29 - HB2 LYS+ 44 9.16 +/- 2.78 6.103% * 0.6750% (0.16 0.02 0.02) = 0.384% kept QG2 VAL 80 - HB2 LYS+ 44 16.05 +/- 3.47 1.701% * 1.9745% (0.48 0.02 0.02) = 0.313% kept QG2 VAL 80 - HB VAL 62 15.86 +/- 6.83 6.471% * 0.4788% (0.12 0.02 0.10) = 0.289% kept HG LEU 43 - HB VAL 62 15.56 +/- 5.41 6.108% * 0.3104% (0.08 0.02 0.02) = 0.177% kept QG2 VAL 80 - HB VAL 105 17.09 +/- 6.84 2.084% * 0.6472% (0.16 0.02 0.02) = 0.126% kept HG3 LYS+ 72 - HB2 LYS+ 44 15.54 +/- 3.02 1.407% * 0.6750% (0.16 0.02 0.02) = 0.088% HG3 LYS+ 72 - HB VAL 62 17.63 +/- 6.24 5.336% * 0.1637% (0.04 0.02 0.12) = 0.081% HB3 LEU 23 - HB VAL 105 17.35 +/- 4.86 1.467% * 0.5194% (0.13 0.02 0.02) = 0.071% HB2 LYS+ 72 - HB VAL 105 19.17 +/- 5.65 4.696% * 0.1617% (0.04 0.02 0.02) = 0.071% HG13 ILE 29 - HB VAL 62 16.93 +/- 4.99 3.729% * 0.1637% (0.04 0.02 0.02) = 0.057% HB2 LYS+ 72 - HB2 LYS+ 44 14.94 +/- 2.18 1.195% * 0.4934% (0.12 0.02 0.02) = 0.055% HB3 LEU 90 - HB2 LYS+ 44 17.50 +/- 3.88 1.088% * 0.4934% (0.12 0.02 0.02) = 0.050% HG3 LYS+ 72 - HB VAL 105 19.29 +/- 5.57 2.064% * 0.2213% (0.05 0.02 0.02) = 0.043% HB2 LYS+ 72 - HB VAL 62 16.94 +/- 5.76 3.695% * 0.1197% (0.03 0.02 0.12) = 0.041% HD3 LYS+ 108 - HB VAL 105 10.76 +/- 1.71 3.854% * 0.1136% (0.03 0.02 0.02) = 0.041% HB3 LEU 23 - HB VAL 62 18.07 +/- 4.48 1.080% * 0.3842% (0.09 0.02 0.02) = 0.039% HG LEU 43 - HB VAL 105 18.46 +/- 3.31 0.756% * 0.4196% (0.10 0.02 0.02) = 0.030% HB3 LEU 90 - HB VAL 105 22.76 +/- 6.76 1.712% * 0.1617% (0.04 0.02 0.02) = 0.026% QG2 THR 24 - HB VAL 62 17.85 +/- 4.35 1.003% * 0.2151% (0.05 0.02 0.02) = 0.020% HG13 ILE 29 - HB VAL 105 16.94 +/- 3.80 0.889% * 0.2213% (0.05 0.02 0.02) = 0.018% HD3 LYS+ 108 - HB VAL 62 22.91 +/- 8.63 2.153% * 0.0840% (0.02 0.02 0.02) = 0.017% HD3 LYS+ 108 - HB2 LYS+ 44 21.99 +/- 5.99 0.486% * 0.3466% (0.08 0.02 0.02) = 0.016% HB3 LEU 90 - HB VAL 62 19.43 +/- 6.59 1.093% * 0.1197% (0.03 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.20 A, kept. Peak 2021 (1.45, 1.80, 32.89 ppm): 24 chemical-shift based assignments, quality = 0.129, support = 1.41, residual support = 11.0: O HD3 LYS+ 44 - HB3 LYS+ 44 2.33 +/- 0.23 51.224% * 47.1133% (0.12 10.0 1.00 1.37 11.00) = 92.908% kept HB3 LYS+ 60 - HB2 PRO 59 4.95 +/- 0.72 7.796% * 12.1056% (0.19 1.0 1.00 2.23 17.20) = 3.633% kept HB3 LYS+ 60 - HB3 LYS+ 63 8.56 +/- 1.81 1.827% * 18.9117% (0.43 1.0 1.00 1.56 0.61) = 1.330% kept HG3 LYS+ 55 - HB3 LYS+ 63 10.43 +/- 3.98 2.890% * 8.7390% (0.30 1.0 1.00 1.02 0.62) = 0.972% kept HB3 LYS+ 60 - HB3 PRO 59 6.20 +/- 0.64 3.477% * 6.4401% (0.13 1.0 1.00 1.81 17.20) = 0.862% kept HB3 LEU 67 - HB3 LYS+ 44 9.97 +/- 2.70 1.528% * 3.2112% (0.18 1.0 1.00 0.62 1.50) = 0.189% kept HG3 LYS+ 55 - HB2 PRO 59 7.67 +/- 2.85 10.775% * 0.0766% (0.13 1.0 1.00 0.02 0.02) = 0.032% HG3 LYS+ 55 - HB3 LYS+ 44 13.06 +/- 3.88 3.479% * 0.1556% (0.27 1.0 1.00 0.02 0.02) = 0.021% HB3 LYS+ 60 - HB3 LYS+ 44 13.24 +/- 4.23 1.365% * 0.2201% (0.39 1.0 1.00 0.02 0.02) = 0.012% HG3 LYS+ 55 - HB3 PRO 59 8.21 +/- 2.67 3.515% * 0.0504% (0.09 1.0 1.00 0.02 0.02) = 0.007% T HG LEU 90 - HB2 PRO 59 21.52 +/- 5.45 0.136% * 1.1740% (0.21 1.0 10.00 0.02 0.02) = 0.006% HG3 LYS+ 108 - HB3 LYS+ 63 21.79 +/- 8.61 2.089% * 0.0754% (0.13 1.0 1.00 0.02 0.02) = 0.006% T HG LEU 90 - HB3 PRO 59 22.04 +/- 5.60 0.137% * 0.7723% (0.14 1.0 10.00 0.02 0.02) = 0.004% HB3 LEU 67 - HB3 LYS+ 63 11.62 +/- 2.11 0.598% * 0.1135% (0.20 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 44 - HB3 LYS+ 63 16.21 +/- 5.65 0.875% * 0.0754% (0.13 1.0 1.00 0.02 0.02) = 0.003% HG LEU 90 - HB3 LYS+ 63 20.84 +/- 5.71 0.221% * 0.2624% (0.46 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 108 - HB3 PRO 59 23.16 +/- 9.00 2.475% * 0.0222% (0.04 1.0 1.00 0.02 0.02) = 0.002% HG LEU 90 - HB3 LYS+ 44 18.45 +/- 4.66 0.223% * 0.2385% (0.42 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB2 PRO 59 16.09 +/- 4.63 1.565% * 0.0337% (0.06 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 108 - HB2 PRO 59 22.70 +/- 8.68 1.545% * 0.0337% (0.06 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 67 - HB2 PRO 59 12.39 +/- 3.08 0.749% * 0.0508% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HB3 PRO 59 13.23 +/- 3.23 0.600% * 0.0334% (0.06 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB3 PRO 59 16.98 +/- 4.56 0.782% * 0.0222% (0.04 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB3 LYS+ 44 22.36 +/- 6.35 0.132% * 0.0685% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2022 (1.43, 2.03, 32.92 ppm): 16 chemical-shift based assignments, quality = 0.328, support = 1.43, residual support = 10.9: O HD3 LYS+ 44 - HB2 LYS+ 44 3.14 +/- 0.34 57.441% * 96.0486% (0.33 10.0 1.43 11.00) = 99.528% kept QB ALA 42 - HB2 LYS+ 44 5.82 +/- 0.67 11.842% * 1.3816% (0.11 1.0 0.64 0.02) = 0.295% kept QG2 THR 38 - HB2 LYS+ 44 8.89 +/- 1.64 4.260% * 1.5282% (0.13 1.0 0.56 0.02) = 0.117% kept HG3 LYS+ 55 - HB2 LYS+ 44 12.88 +/- 3.92 11.477% * 0.1881% (0.46 1.0 0.02 0.02) = 0.039% HB3 LYS+ 60 - HB2 LYS+ 44 13.27 +/- 3.81 2.787% * 0.1932% (0.48 1.0 0.02 0.02) = 0.010% HB3 LYS+ 60 - HB VAL 105 17.11 +/- 7.45 2.669% * 0.0555% (0.14 1.0 0.02 0.02) = 0.003% HG LEU 90 - HB2 LYS+ 44 18.47 +/- 4.31 0.557% * 0.1881% (0.46 1.0 0.02 0.02) = 0.002% QB ALA 37 - HB2 LYS+ 44 11.98 +/- 1.67 1.532% * 0.0542% (0.13 1.0 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB VAL 105 10.64 +/- 1.23 1.776% * 0.0384% (0.09 1.0 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB2 LYS+ 44 21.93 +/- 6.23 0.377% * 0.1339% (0.33 1.0 0.02 0.02) = 0.001% HG3 LYS+ 55 - HB VAL 105 17.64 +/- 7.14 0.890% * 0.0540% (0.13 1.0 0.02 0.02) = 0.001% HG LEU 90 - HB VAL 105 24.12 +/- 6.59 0.864% * 0.0540% (0.13 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB VAL 105 20.72 +/- 5.27 0.896% * 0.0384% (0.09 1.0 0.02 0.02) = 0.001% QB ALA 37 - HB VAL 105 19.50 +/- 5.51 1.178% * 0.0156% (0.04 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB VAL 105 17.47 +/- 3.63 0.815% * 0.0156% (0.04 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB VAL 105 16.36 +/- 3.27 0.639% * 0.0125% (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 2023 (1.25, 2.11, 32.95 ppm): 1 chemical-shift based assignment, quality = 0.178, support = 0.02, residual support = 0.02: HG2 LYS+ 32 - HB VAL 87 17.93 +/- 4.32 100.000% *100.0000% (0.18 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 12.43 A, eliminated. Peak unassigned. Peak 2026 (0.84, 1.97, 32.87 ppm): 14 chemical-shift based assignments, quality = 0.231, support = 0.242, residual support = 0.177: QD1 ILE 29 - HB3 LYS+ 55 8.93 +/- 2.27 15.612% * 77.6299% (0.25 1.00 0.27 0.20) = 89.792% kept HB ILE 101 - HB3 LYS+ 55 14.53 +/- 5.10 8.192% * 4.4488% (0.19 1.00 0.02 0.02) = 2.700% kept T QG1 VAL 94 - HB VAL 105 17.40 +/- 4.99 6.166% * 4.8054% (0.02 10.00 0.02 0.02) = 2.195% kept QG2 ILE 100 - HB3 LYS+ 55 11.82 +/- 3.71 10.440% * 1.8007% (0.08 1.00 0.02 0.02) = 1.393% kept QG1 VAL 94 - HB3 LYS+ 55 16.37 +/- 4.00 4.111% * 3.4075% (0.14 1.00 0.02 0.02) = 1.038% kept QD2 LEU 17 - HB3 LYS+ 55 15.00 +/- 4.34 6.041% * 1.9990% (0.08 1.00 0.02 0.02) = 0.895% kept HB ILE 101 - HB VAL 105 9.79 +/- 2.07 12.239% * 0.6274% (0.03 1.00 0.02 0.02) = 0.569% kept QD1 ILE 29 - HB VAL 105 13.94 +/- 3.46 7.182% * 0.8191% (0.03 1.00 0.02 0.02) = 0.436% kept QD1 LEU 90 - HB3 LYS+ 55 18.59 +/- 3.58 1.860% * 1.9990% (0.08 1.00 0.02 0.02) = 0.275% kept QG2 ILE 100 - HB VAL 105 10.11 +/- 2.47 13.603% * 0.2540% (0.01 1.00 0.02 0.02) = 0.256% kept QD2 LEU 17 - HB VAL 105 15.60 +/- 5.90 9.666% * 0.2819% (0.01 1.00 0.02 0.02) = 0.202% kept QD2 LEU 90 - HB3 LYS+ 55 18.76 +/- 3.55 1.801% * 1.4419% (0.06 1.00 0.02 0.02) = 0.192% kept QD1 LEU 90 - HB VAL 105 20.36 +/- 5.72 1.591% * 0.2819% (0.01 1.00 0.02 0.02) = 0.033% QD2 LEU 90 - HB VAL 105 20.48 +/- 5.65 1.495% * 0.2033% (0.01 1.00 0.02 0.02) = 0.023% Distance limit 4.47 A violated in 12 structures by 1.83 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 2028 (7.81, 2.13, 32.54 ppm): 5 chemical-shift based assignments, quality = 0.151, support = 3.68, residual support = 43.9: O HN VAL 87 - HB VAL 87 3.18 +/- 0.52 90.217% * 97.1717% (0.15 10.0 3.68 43.97) = 99.860% kept HN THR 46 - HB VAL 87 14.89 +/- 6.49 5.134% * 2.2331% (0.14 1.0 0.51 0.02) = 0.131% kept HN ALA 93 - HB VAL 87 13.51 +/- 1.97 1.534% * 0.2322% (0.36 1.0 0.02 0.02) = 0.004% HN LYS+ 55 - HB VAL 87 20.20 +/- 7.73 0.933% * 0.2566% (0.40 1.0 0.02 0.02) = 0.003% HN LYS+ 63 - HB VAL 87 19.98 +/- 7.72 2.183% * 0.1064% (0.17 1.0 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2029 (7.82, 1.95, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.84, support = 4.23, residual support = 20.4: O HN LYS+ 55 - HB3 LYS+ 55 2.85 +/- 0.65 82.175% * 94.2773% (0.84 10.0 4.26 20.60) = 98.966% kept HN LYS+ 63 - HB3 LYS+ 55 10.02 +/- 3.57 14.396% * 5.6176% (0.72 1.0 1.40 0.62) = 1.033% kept HN ALA 93 - HB3 LYS+ 55 22.17 +/- 4.37 1.120% * 0.0595% (0.53 1.0 0.02 0.02) = 0.001% HN VAL 87 - HB3 LYS+ 55 19.58 +/- 6.36 0.785% * 0.0142% (0.13 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB3 PRO 35 19.26 +/- 2.98 0.388% * 0.0075% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 PRO 35 23.33 +/- 4.40 0.279% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 35 24.02 +/- 3.99 0.215% * 0.0119% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB3 PRO 35 21.98 +/- 4.92 0.642% * 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): 4 chemical-shift based assignments, quality = 0.526, support = 3.89, residual support = 20.0: O HN LYS+ 63 - HB3 LYS+ 63 2.78 +/- 0.47 81.307% * 98.5453% (0.53 10.0 3.90 20.09) = 99.701% kept HN LYS+ 55 - HB3 LYS+ 63 11.40 +/- 4.76 17.169% * 1.3976% (0.12 1.0 1.20 0.62) = 0.299% kept HD22 ASN 89 - HB3 LYS+ 63 21.10 +/- 7.41 0.978% * 0.0364% (0.19 1.0 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 63 20.38 +/- 4.88 0.547% * 0.0207% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2031 (4.16, 2.13, 32.58 ppm): 3 chemical-shift based assignments, quality = 0.377, support = 2.82, residual support = 44.0: O T HA VAL 87 - HB VAL 87 2.71 +/- 0.24 94.191% * 99.4825% (0.38 10.0 10.00 2.82 43.97) = 99.994% kept T HA VAL 73 - HB VAL 87 15.07 +/- 2.43 0.873% * 0.4886% (0.19 1.0 10.00 0.02 0.02) = 0.005% HA2 GLY 71 - HB VAL 87 13.43 +/- 4.63 4.936% * 0.0290% (0.11 1.0 1.00 0.02 0.02) = 0.002% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 2032 (4.09, 1.79, 32.47 ppm): 7 chemical-shift based assignments, quality = 0.309, support = 2.0, residual support = 20.1: O T HA LYS+ 63 - HB3 LYS+ 63 2.91 +/- 0.20 86.490% * 99.2978% (0.31 10.0 10.00 2.00 20.09) = 99.979% kept T HA ARG+ 53 - HB3 LYS+ 63 13.87 +/- 5.04 4.768% * 0.2706% (0.08 1.0 10.00 0.02 0.02) = 0.015% HB2 SER 49 - HB3 LYS+ 63 13.70 +/- 5.64 4.738% * 0.0307% (0.10 1.0 1.00 0.02 0.02) = 0.002% HA ALA 70 - HB3 LYS+ 63 18.44 +/- 3.42 0.786% * 0.1693% (0.53 1.0 1.00 0.02 0.02) = 0.002% HA VAL 105 - HB3 LYS+ 63 19.23 +/- 6.88 1.014% * 0.1205% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - HB3 LYS+ 63 14.42 +/- 4.76 1.602% * 0.0721% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB THR 106 - HB3 LYS+ 63 21.63 +/- 7.05 0.603% * 0.0390% (0.12 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 2033 (3.62, 1.89, 32.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2034 (2.52, 2.11, 32.58 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.02, residual support = 0.02: HB2 ASP- 36 - HB VAL 87 22.43 +/- 6.89 100.000% *100.0000% (0.65 0.02 0.02) = 100.000% kept Distance limit 5.07 A violated in 19 structures by 17.47 A, eliminated. Peak unassigned. Peak 2035 (2.51, 2.01, 32.43 ppm): 2 chemical-shift based assignments, quality = 0.147, support = 0.02, residual support = 0.02: HB2 ASP- 36 - HB VAL 62 23.73 +/- 6.06 48.925% * 66.8188% (0.18 0.02 0.02) = 65.858% kept HG3 PRO 35 - HB VAL 62 23.02 +/- 4.26 51.075% * 33.1812% (0.09 0.02 0.02) = 34.142% kept Distance limit 4.75 A violated in 20 structures by 15.66 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): 3 chemical-shift based assignments, quality = 0.0594, support = 0.02, residual support = 0.02: HB2 PRO 86 - HB2 PRO 104 22.65 +/- 7.60 25.301% * 53.6493% (0.09 0.02 0.02) = 44.182% kept HG3 GLU- 64 - HB2 PRO 104 16.46 +/- 7.42 43.330% * 21.8122% (0.04 0.02 0.02) = 30.763% kept HB VAL 80 - HB2 PRO 104 20.66 +/- 8.10 31.369% * 24.5386% (0.04 0.02 0.02) = 25.055% kept Distance limit 3.70 A violated in 18 structures by 7.53 A, eliminated. Peak unassigned. Peak 2044 (2.08, 2.49, 32.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2048 (1.97, 2.29, 32.33 ppm): 10 chemical-shift based assignments, quality = 0.483, support = 0.02, residual support = 0.02: HG3 PRO 104 - HB2 PRO 86 22.36 +/- 8.14 8.184% * 24.0690% (0.92 0.02 0.02) = 20.668% kept HG3 PRO 104 - HB3 PRO 86 21.91 +/- 8.16 10.956% * 14.6717% (0.56 0.02 0.02) = 16.866% kept HG3 PRO 31 - HB2 PRO 86 16.74 +/- 4.51 11.608% * 10.4603% (0.40 0.02 0.02) = 12.740% kept HB2 LYS+ 108 - HB2 PRO 86 25.82 +/- 8.76 7.233% * 12.3849% (0.47 0.02 0.02) = 9.399% kept HG3 PRO 31 - HB3 PRO 86 16.44 +/- 4.75 13.859% * 6.3763% (0.24 0.02 0.02) = 9.272% kept HB3 LYS+ 55 - HB2 PRO 86 20.74 +/- 6.46 8.863% * 9.5494% (0.36 0.02 0.02) = 8.880% kept HB2 GLU- 75 - HB2 PRO 86 18.03 +/- 3.48 10.851% * 5.6647% (0.22 0.02 0.02) = 6.450% kept HB2 LYS+ 108 - HB3 PRO 86 25.45 +/- 8.81 7.770% * 7.5495% (0.29 0.02 0.02) = 6.155% kept HB3 LYS+ 55 - HB3 PRO 86 20.70 +/- 6.08 8.373% * 5.8210% (0.22 0.02 0.02) = 5.114% kept HB2 GLU- 75 - HB3 PRO 86 17.19 +/- 3.41 12.302% * 3.4530% (0.13 0.02 0.02) = 4.457% kept Distance limit 3.44 A violated in 18 structures by 7.42 A, eliminated. Peak unassigned. Peak 2049 (1.96, 1.95, 32.51 ppm): 1 diagonal assignment: HB3 LYS+ 55 - HB3 LYS+ 55 (0.52) kept Peak 2053 (1.81, 1.81, 32.63 ppm): 2 diagonal assignments: HB3 LYS+ 63 - HB3 LYS+ 63 (0.39) kept HB2 PRO 59 - HB2 PRO 59 (0.08) kept Peak 2054 (1.79, 1.95, 32.54 ppm): 6 chemical-shift based assignments, quality = 0.672, support = 0.923, residual support = 2.0: HB3 LYS+ 63 - HB3 LYS+ 55 10.08 +/- 5.00 30.149% * 55.2034% (0.83 1.00 0.97 0.62) = 51.893% kept HB3 ARG+ 53 - HB3 LYS+ 55 5.30 +/- 1.36 42.922% * 31.6178% (0.47 1.00 0.99 3.95) = 42.313% kept T HG2 PRO 31 - HB3 LYS+ 55 13.67 +/- 4.31 16.194% * 10.9417% (0.80 10.00 0.02 0.02) = 5.525% kept HB3 LYS+ 44 - HB3 LYS+ 55 11.89 +/- 3.53 6.644% * 0.9079% (0.66 1.00 0.02 0.02) = 0.188% kept HB3 LYS+ 108 - HB3 LYS+ 55 20.03 +/- 7.83 1.866% * 1.0466% (0.76 1.00 0.02 0.02) = 0.061% HD3 LYS+ 72 - HB3 LYS+ 55 20.10 +/- 4.03 2.225% * 0.2827% (0.21 1.00 0.02 0.02) = 0.020% Distance limit 4.10 A violated in 1 structures by 0.23 A, kept. Peak 2055 (1.56, 1.96, 32.49 ppm): 10 chemical-shift based assignments, quality = 0.461, support = 1.23, residual support = 1.74: HG3 LYS+ 60 - HB3 LYS+ 55 5.16 +/- 3.46 40.005% * 24.8345% (0.41 1.12 2.01) = 47.783% kept HD3 LYS+ 60 - HB3 LYS+ 55 6.45 +/- 2.57 17.086% * 44.5167% (0.50 1.65 2.01) = 36.581% kept HG13 ILE 29 - HB3 LYS+ 55 11.07 +/- 2.65 14.728% * 19.5852% (0.56 0.64 0.20) = 13.873% kept HB ILE 19 - HB3 LYS+ 55 15.76 +/- 3.38 3.025% * 8.3242% (0.43 0.35 1.43) = 1.211% kept QG2 THR 24 - HB3 LYS+ 55 11.39 +/- 3.29 9.888% * 0.5606% (0.52 0.02 0.02) = 0.267% kept HB3 LEU 23 - HB3 LYS+ 55 10.92 +/- 2.74 7.669% * 0.3400% (0.31 0.02 0.02) = 0.125% kept HG LEU 17 - HB3 LYS+ 55 17.46 +/- 5.49 3.974% * 0.4939% (0.45 0.02 0.02) = 0.094% HB3 LEU 90 - HB3 LYS+ 55 21.12 +/- 3.77 1.186% * 0.6405% (0.59 0.02 0.02) = 0.037% HD3 LYS+ 81 - HB3 LYS+ 55 23.23 +/- 5.03 0.636% * 0.5606% (0.52 0.02 0.02) = 0.017% QG2 VAL 80 - HB3 LYS+ 55 17.45 +/- 3.79 1.804% * 0.1439% (0.13 0.02 0.02) = 0.012% Distance limit 5.19 A violated in 1 structures by 0.38 A, kept. Peak 2056 (1.44, 1.44, 32.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2057 (1.44, 1.95, 32.55 ppm): 16 chemical-shift based assignments, quality = 0.734, support = 1.74, residual support = 20.3: O HG3 LYS+ 55 - HB3 LYS+ 55 2.70 +/- 0.28 55.379% * 93.0084% (0.73 10.0 1.75 20.60) = 98.282% kept HB3 LYS+ 60 - HB3 LYS+ 55 6.77 +/- 3.19 13.505% * 6.6448% (0.82 1.0 1.12 2.01) = 1.712% kept HD3 LYS+ 44 - HB3 LYS+ 55 12.63 +/- 3.94 2.351% * 0.0671% (0.46 1.0 0.02 0.02) = 0.003% HG3 LYS+ 108 - HB3 LYS+ 55 20.72 +/- 7.73 0.396% * 0.0671% (0.46 1.0 0.02 0.02) = 0.001% QB ALA 42 - HB3 LYS+ 55 11.93 +/- 2.94 1.375% * 0.0183% (0.13 1.0 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 55 21.88 +/- 4.36 0.160% * 0.1183% (0.82 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB3 PRO 35 5.30 +/- 1.38 14.810% * 0.0013% (0.01 1.0 0.02 2.63) = 0.000% QG2 THR 38 - HB3 LYS+ 55 14.86 +/- 3.37 0.512% * 0.0235% (0.16 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB3 PRO 35 6.55 +/- 1.54 9.093% * 0.0013% (0.01 1.0 0.02 0.12) = 0.000% QB ALA 37 - HB3 LYS+ 55 17.99 +/- 3.60 0.293% * 0.0235% (0.16 1.0 0.02 0.02) = 0.000% HG LEU 90 - HB3 PRO 35 21.00 +/- 4.88 0.228% * 0.0063% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 PRO 35 22.73 +/- 5.28 0.197% * 0.0063% (0.04 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB3 PRO 35 11.09 +/- 1.46 1.038% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 PRO 35 17.68 +/- 2.30 0.262% * 0.0036% (0.02 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 PRO 35 23.95 +/- 4.96 0.164% * 0.0057% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 PRO 35 25.79 +/- 7.50 0.237% * 0.0036% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2058 (1.37, 1.95, 32.55 ppm): 11 chemical-shift based assignments, quality = 0.605, support = 0.713, residual support = 0.438: HB3 LYS+ 20 - HB3 LYS+ 55 13.94 +/- 4.63 10.789% * 38.7560% (0.75 0.74 0.35) = 45.140% kept HB2 LYS+ 20 - HB3 LYS+ 55 13.86 +/- 4.33 9.361% * 29.0127% (0.53 0.79 0.35) = 29.319% kept HD3 LYS+ 20 - HB3 LYS+ 55 14.18 +/- 4.49 8.325% * 11.1939% (0.14 1.12 0.35) = 10.060% kept HG13 ILE 19 - HB3 LYS+ 55 14.77 +/- 3.12 5.928% * 15.4469% (0.62 0.35 1.43) = 9.884% kept HG3 ARG+ 22 - HB3 LYS+ 55 13.00 +/- 4.86 13.625% * 0.9124% (0.65 0.02 0.02) = 1.342% kept QG2 THR 39 - HB3 LYS+ 55 13.63 +/- 3.94 13.995% * 0.8274% (0.59 0.02 0.02) = 1.250% kept HG2 LYS+ 78 - HB3 LYS+ 55 20.04 +/- 6.77 10.523% * 1.0219% (0.73 0.02 0.02) = 1.161% kept QB ALA 91 - HB3 LYS+ 55 17.15 +/- 3.85 6.115% * 1.0778% (0.77 0.02 0.02) = 0.711% kept HG3 LYS+ 20 - HB3 LYS+ 55 13.87 +/- 4.43 10.082% * 0.5546% (0.40 0.02 0.35) = 0.604% kept HG3 LYS+ 81 - HB3 LYS+ 55 22.98 +/- 5.26 2.719% * 0.9124% (0.65 0.02 0.02) = 0.268% kept HB2 LEU 17 - HB3 LYS+ 55 17.51 +/- 4.86 8.538% * 0.2841% (0.20 0.02 0.02) = 0.262% kept Distance limit 5.50 A violated in 11 structures by 2.66 A, kept. Peak 2059 (1.15, 1.90, 32.60 ppm): 6 chemical-shift based assignments, quality = 0.0538, support = 0.587, residual support = 0.386: T QB ALA 33 - HB3 PRO 35 7.08 +/- 1.39 54.424% * 86.6956% (0.05 10.00 0.58 0.39) = 96.578% kept HG3 LYS+ 32 - HB3 PRO 35 11.94 +/- 1.58 13.245% * 11.8266% (0.05 1.00 0.79 0.24) = 3.206% kept QG2 THR 106 - HB3 PRO 35 22.58 +/- 6.49 9.620% * 0.3529% (0.06 1.00 0.02 0.02) = 0.069% HB2 LEU 74 - HB3 PRO 35 17.89 +/- 3.46 9.834% * 0.2721% (0.05 1.00 0.02 0.02) = 0.055% HB3 LYS+ 66 - HB3 PRO 35 16.79 +/- 4.34 9.238% * 0.2473% (0.04 1.00 0.02 0.02) = 0.047% HG3 PRO 59 - HB3 PRO 35 25.17 +/- 6.20 3.639% * 0.6055% (0.11 1.00 0.02 0.02) = 0.045% Distance limit 5.50 A violated in 11 structures by 1.63 A, kept. Not enough quality. Peak unassigned. Peak 2060 (0.92, 2.13, 32.57 ppm): 14 chemical-shift based assignments, quality = 0.222, support = 3.74, residual support = 43.8: O QG2 VAL 87 - HB VAL 87 2.13 +/- 0.01 74.546% * 97.0594% (0.22 10.0 3.75 43.97) = 99.660% kept QG1 VAL 47 - HB VAL 87 11.42 +/- 5.59 14.847% * 1.5778% (0.17 1.0 0.43 0.02) = 0.323% kept QD1 LEU 17 - HB VAL 87 10.42 +/- 5.02 2.957% * 0.1654% (0.38 1.0 0.02 0.02) = 0.007% QG1 VAL 105 - HB VAL 87 19.39 +/- 6.78 0.997% * 0.1572% (0.36 1.0 0.02 0.02) = 0.002% QG2 ILE 29 - HB VAL 87 13.25 +/- 5.22 1.908% * 0.0668% (0.15 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HB VAL 87 13.10 +/- 2.43 0.598% * 0.2122% (0.49 1.0 0.02 0.02) = 0.002% QG2 VAL 99 - HB VAL 87 16.48 +/- 4.15 0.442% * 0.2146% (0.49 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB VAL 87 16.17 +/- 6.52 0.954% * 0.0813% (0.19 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB VAL 87 19.67 +/- 6.48 1.012% * 0.0668% (0.15 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB VAL 87 14.31 +/- 3.84 0.534% * 0.0890% (0.20 1.0 0.02 0.02) = 0.001% HG12 ILE 29 - HB VAL 87 16.83 +/- 6.00 0.427% * 0.0890% (0.20 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HB VAL 87 15.69 +/- 2.23 0.244% * 0.1054% (0.24 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 87 15.53 +/- 2.16 0.230% * 0.0668% (0.15 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB VAL 87 21.03 +/- 8.20 0.303% * 0.0482% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.35 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): 4 chemical-shift based assignments, quality = 0.032, support = 4.27, residual support = 46.0: O HN VAL 62 - HB VAL 62 2.85 +/- 0.44 91.374% * 97.5935% (0.03 10.0 4.27 46.02) = 99.927% kept HN SER 69 - HB VAL 62 15.63 +/- 4.07 2.568% * 1.4949% (0.11 1.0 0.09 0.02) = 0.043% HN THR 95 - HB VAL 62 19.05 +/- 5.70 5.528% * 0.4462% (0.15 1.0 0.02 0.02) = 0.028% HN PHE 34 - HB VAL 62 20.65 +/- 4.39 0.530% * 0.4655% (0.15 1.0 0.02 0.02) = 0.003% 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 = 0.115, support = 0.02, residual support = 0.02: HN LYS+ 20 - HB2 PRO 86 17.86 +/- 3.82 24.099% * 34.9976% (0.15 0.02 0.02) = 34.689% kept HN VAL 73 - HB2 PRO 86 14.46 +/- 2.22 33.694% * 17.3793% (0.08 0.02 0.02) = 24.084% kept HN VAL 80 - HB2 PRO 86 17.12 +/- 1.88 22.968% * 23.0975% (0.10 0.02 0.02) = 21.820% kept HN THR 39 - HB2 PRO 86 19.67 +/- 4.30 19.239% * 24.5257% (0.11 0.02 0.02) = 19.407% kept Distance limit 5.50 A violated in 20 structures by 6.61 A, eliminated. Peak unassigned. Peak 2064 (4.47, 1.97, 32.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2065 (4.46, 2.32, 32.18 ppm): 16 chemical-shift based assignments, quality = 0.72, support = 5.86, residual support = 36.5: O HA PRO 86 - HB3 PRO 86 2.30 +/- 0.00 49.806% * 61.7397% (0.80 10.0 5.46 36.55) = 73.264% kept O HA PRO 86 - HB2 PRO 86 2.73 +/- 0.00 29.789% * 37.6347% (0.49 10.0 6.97 36.55) = 26.711% kept HA VAL 99 - HB3 PRO 86 18.84 +/- 6.00 2.811% * 0.0617% (0.80 1.0 0.02 0.02) = 0.004% HA ILE 101 - HB2 PRO 86 18.99 +/- 6.88 4.054% * 0.0400% (0.52 1.0 0.02 0.02) = 0.004% HA ILE 101 - HB3 PRO 86 18.56 +/- 6.76 2.452% * 0.0656% (0.85 1.0 0.02 0.02) = 0.004% HA GLU- 50 - HB3 PRO 86 16.38 +/- 7.47 1.847% * 0.0663% (0.86 1.0 0.02 0.15) = 0.003% HA GLU- 50 - HB2 PRO 86 16.31 +/- 7.93 2.635% * 0.0404% (0.53 1.0 0.02 0.15) = 0.003% HA ILE 100 - HB3 PRO 86 18.93 +/- 6.48 1.451% * 0.0645% (0.84 1.0 0.02 0.02) = 0.002% HA ALA 103 - HB3 PRO 86 21.25 +/- 7.35 1.213% * 0.0559% (0.73 1.0 0.02 0.02) = 0.002% HA ILE 100 - HB2 PRO 86 19.33 +/- 6.35 0.998% * 0.0393% (0.51 1.0 0.02 0.02) = 0.001% HA VAL 99 - HB2 PRO 86 19.26 +/- 5.79 1.024% * 0.0376% (0.49 1.0 0.02 0.02) = 0.001% HA ALA 103 - HB2 PRO 86 21.73 +/- 7.34 0.683% * 0.0341% (0.44 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HB3 PRO 86 18.72 +/- 4.94 0.283% * 0.0580% (0.76 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 PRO 86 18.87 +/- 4.74 0.221% * 0.0354% (0.46 1.0 0.02 0.02) = 0.000% HB THR 24 - HB3 PRO 86 21.42 +/- 7.54 0.429% * 0.0167% (0.22 1.0 0.02 0.02) = 0.000% HB THR 24 - HB2 PRO 86 21.57 +/- 7.72 0.304% * 0.0102% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2066 (4.39, 2.18, 32.14 ppm): 8 chemical-shift based assignments, quality = 0.542, support = 0.62, residual support = 0.539: HA ASN 57 - HB3 PRO 104 16.09 +/- 9.44 20.990% * 39.2002% (0.52 0.75 0.87) = 46.623% kept HA TRP 51 - HB3 PRO 104 15.93 +/- 6.02 17.685% * 33.1440% (0.64 0.51 0.33) = 33.212% kept HA LYS+ 60 - HB3 PRO 104 16.27 +/- 6.88 13.251% * 24.2819% (0.44 0.55 0.14) = 18.232% kept HA ALA 37 - HB3 PRO 104 22.88 +/- 5.55 11.310% * 0.9933% (0.49 0.02 0.02) = 0.637% kept HA SER 88 - HB3 PRO 104 22.70 +/- 5.99 10.471% * 0.9396% (0.47 0.02 0.02) = 0.557% kept HA THR 38 - HB3 PRO 104 21.52 +/- 4.53 9.951% * 0.7196% (0.36 0.02 0.02) = 0.406% kept HA2 GLY 26 - HB3 PRO 104 18.55 +/- 4.74 8.712% * 0.3411% (0.17 0.02 0.02) = 0.168% kept HA THR 24 - HB3 PRO 104 19.69 +/- 4.72 7.631% * 0.3803% (0.19 0.02 0.02) = 0.164% kept Distance limit 4.86 A violated in 14 structures by 4.21 A, kept. Peak 2067 (4.39, 1.84, 32.20 ppm): 18 chemical-shift based assignments, quality = 0.477, support = 0.707, residual support = 0.342: T HA LYS+ 60 - HB2 PRO 104 16.27 +/- 7.56 7.841% * 70.0300% (0.43 10.00 0.59 0.14) = 61.632% kept HA ASN 57 - HB2 PRO 104 16.14 +/-10.06 14.557% * 15.4105% (0.52 1.00 1.08 0.87) = 25.179% kept HA TRP 51 - HB2 PRO 104 15.96 +/- 6.28 9.333% * 11.1925% (0.68 1.00 0.60 0.33) = 11.724% kept T HA LYS+ 60 - HB VAL 73 16.21 +/- 5.13 3.990% * 1.3905% (0.25 10.00 0.02 0.02) = 0.623% kept HA SER 88 - HB VAL 73 14.30 +/- 3.28 6.678% * 0.1490% (0.27 1.00 0.02 0.02) = 0.112% kept HA THR 38 - HB VAL 73 15.27 +/- 4.65 8.754% * 0.1101% (0.20 1.00 0.02 0.02) = 0.108% kept HA ALA 37 - HB VAL 73 16.79 +/- 4.63 6.061% * 0.1589% (0.29 1.00 0.02 0.02) = 0.108% kept HA ALA 37 - HB2 PRO 104 22.87 +/- 5.40 3.140% * 0.2699% (0.49 1.00 0.02 0.02) = 0.095% HA SER 88 - HB2 PRO 104 22.54 +/- 5.89 2.433% * 0.2531% (0.46 1.00 0.02 0.02) = 0.069% HA LYS+ 66 - HB VAL 73 11.27 +/- 3.74 14.683% * 0.0379% (0.07 1.00 0.02 0.02) = 0.062% HA TRP 51 - HB VAL 73 18.68 +/- 2.57 2.391% * 0.2203% (0.40 1.00 0.02 0.02) = 0.059% HA THR 38 - HB2 PRO 104 21.52 +/- 4.55 2.449% * 0.1870% (0.34 1.00 0.02 0.02) = 0.051% HA ASN 57 - HB VAL 73 20.33 +/- 4.03 2.044% * 0.1687% (0.31 1.00 0.02 0.02) = 0.039% HA THR 24 - HB2 PRO 104 19.68 +/- 4.99 2.319% * 0.1423% (0.26 1.00 0.02 0.02) = 0.037% HA THR 24 - HB VAL 73 19.21 +/- 4.03 2.911% * 0.0838% (0.15 1.00 0.02 0.02) = 0.027% HA LYS+ 66 - HB2 PRO 104 16.21 +/- 4.74 3.768% * 0.0644% (0.12 1.00 0.02 0.02) = 0.027% HA2 GLY 26 - HB2 PRO 104 18.51 +/- 4.76 2.872% * 0.0826% (0.15 1.00 0.02 0.02) = 0.027% HA2 GLY 26 - HB VAL 73 17.19 +/- 4.52 3.776% * 0.0486% (0.09 1.00 0.02 0.02) = 0.021% Distance limit 5.31 A violated in 12 structures by 2.56 A, kept. Peak 2068 (3.86, 2.32, 32.16 ppm): 10 chemical-shift based assignments, quality = 0.493, support = 5.7, residual support = 35.6: O T HD3 PRO 86 - HB3 PRO 86 3.76 +/- 0.25 23.122% * 45.1179% (0.68 10.0 10.00 5.83 36.55) = 53.760% kept O T HD3 PRO 86 - HB2 PRO 86 4.00 +/- 0.13 18.589% * 22.9721% (0.35 10.0 10.00 6.56 36.55) = 22.006% kept O T HD2 PRO 86 - HB3 PRO 86 3.81 +/- 0.25 22.283% * 12.9697% (0.19 10.0 10.00 4.32 36.55) = 14.893% kept O T HD2 PRO 86 - HB2 PRO 86 3.98 +/- 0.13 18.955% * 6.6036% (0.10 10.0 10.00 6.52 36.55) = 6.451% kept HB2 SER 85 - HB3 PRO 86 6.36 +/- 0.54 4.898% * 5.6180% (0.78 1.0 1.00 2.16 2.79) = 1.418% kept HB2 SER 85 - HB2 PRO 86 6.32 +/- 0.65 5.183% * 3.3959% (0.40 1.0 1.00 2.56 2.79) = 0.907% kept HB3 SER 88 - HB2 PRO 86 7.46 +/- 1.19 3.918% * 1.8943% (0.39 1.0 1.00 1.46 0.02) = 0.382% kept HB3 SER 88 - HB3 PRO 86 8.15 +/- 1.07 2.591% * 1.3528% (0.77 1.0 1.00 0.53 0.02) = 0.181% kept HB3 SER 77 - HB3 PRO 86 18.44 +/- 2.69 0.251% * 0.0502% (0.75 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - HB2 PRO 86 19.35 +/- 2.77 0.210% * 0.0256% (0.38 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2070 (3.76, 2.18, 32.19 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 3.76, residual support = 25.3: O HD3 PRO 104 - HB3 PRO 104 3.86 +/- 0.27 88.715% * 99.8005% (0.55 10.0 3.76 25.30) = 99.983% kept HB3 SER 27 - HB3 PRO 104 18.29 +/- 5.88 9.996% * 0.1450% (0.79 1.0 0.02 0.02) = 0.016% HA LEU 43 - HB3 PRO 104 17.31 +/- 2.83 1.289% * 0.0545% (0.30 1.0 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2072 (3.44, 2.06, 32.18 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 3.11, residual support = 46.0: O T HA VAL 62 - HB VAL 62 2.48 +/- 0.28 91.132% * 99.0157% (0.15 10.0 10.00 3.11 46.02) = 99.985% kept T HA VAL 40 - HB VAL 62 17.24 +/- 5.42 1.457% * 0.6059% (0.09 1.0 10.00 0.02 0.02) = 0.010% HA ILE 48 - HB VAL 62 13.18 +/- 5.75 1.827% * 0.0945% (0.14 1.0 1.00 0.02 6.26) = 0.002% HA VAL 80 - HB VAL 62 17.84 +/- 7.54 1.417% * 0.0763% (0.12 1.0 1.00 0.02 0.10) = 0.001% HB2 SER 69 - HB VAL 62 16.41 +/- 4.40 0.970% * 0.0725% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - HB VAL 62 18.60 +/- 5.20 1.984% * 0.0308% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB THR 79 - HB VAL 62 20.33 +/- 8.06 0.511% * 0.0763% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HB VAL 62 16.82 +/- 4.56 0.702% * 0.0278% (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 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2095 (2.18, 1.84, 32.19 ppm): 16 chemical-shift based assignments, quality = 0.583, support = 2.84, residual support = 25.3: O T HB3 PRO 104 - HB2 PRO 104 1.75 +/- 0.00 57.234% * 66.8088% (0.63 10.0 10.00 2.96 25.30) = 84.562% kept O HG2 PRO 104 - HB2 PRO 104 2.50 +/- 0.26 21.414% * 32.5193% (0.31 10.0 1.00 2.18 25.30) = 15.400% kept T HA1 GLY 58 - HB2 PRO 104 15.83 +/-10.87 8.909% * 0.1322% (0.13 1.0 10.00 0.02 0.68) = 0.026% HB2 ASP- 82 - HB VAL 73 9.08 +/- 2.59 4.202% * 0.0577% (0.55 1.0 1.00 0.02 0.02) = 0.005% HB VAL 99 - HB VAL 73 12.49 +/- 3.70 1.473% * 0.0563% (0.53 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - HB VAL 73 5.77 +/- 1.42 2.604% * 0.0194% (0.18 1.0 1.00 0.02 1.02) = 0.001% HB3 PRO 104 - HB VAL 73 17.86 +/- 7.28 0.461% * 0.0610% (0.58 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 102 - HB2 PRO 104 9.45 +/- 1.18 0.424% * 0.0617% (0.58 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 54 - HB2 PRO 104 17.53 +/- 8.29 1.218% * 0.0206% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB VAL 99 - HB2 PRO 104 14.84 +/- 3.20 0.378% * 0.0617% (0.58 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 102 - HB VAL 73 14.19 +/- 4.55 0.345% * 0.0563% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 PRO 104 15.72 +/- 7.58 0.678% * 0.0213% (0.20 1.0 1.00 0.02 0.83) = 0.000% HG2 PRO 104 - HB VAL 73 17.14 +/- 6.62 0.375% * 0.0297% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 PRO 104 20.18 +/- 7.58 0.166% * 0.0632% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB VAL 73 19.63 +/- 4.70 0.072% * 0.0121% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HB VAL 73 20.69 +/- 3.18 0.045% * 0.0188% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2097 (1.89, 1.89, 32.31 ppm): 8 chemical-shift based assignments, quality = 0.108, support = 0.02, residual support = 0.02: HB3 GLN 102 - HB2 PRO 104 8.62 +/- 0.74 23.837% * 16.3576% (0.11 0.02 0.02) = 28.996% kept HG2 GLU- 18 - HB2 PRO 104 18.10 +/- 5.99 12.899% * 24.7852% (0.16 0.02 0.02) = 23.776% kept HB3 GLU- 54 - HB2 PRO 104 17.79 +/- 8.22 13.296% * 17.3690% (0.11 0.02 0.02) = 17.174% kept HB3 ARG+ 84 - HB2 PRO 104 20.50 +/- 5.82 8.881% * 14.3157% (0.09 0.02 0.02) = 9.455% kept HB3 GLU- 56 - HB2 PRO 104 16.15 +/- 8.38 18.191% * 6.3051% (0.04 0.02 0.02) = 8.529% kept HD3 LYS+ 63 - HB2 PRO 104 18.54 +/- 6.83 8.549% * 11.3364% (0.07 0.02 0.02) = 7.208% kept HB3 PRO 35 - HB2 PRO 104 23.40 +/- 6.70 8.893% * 3.9015% (0.03 0.02 0.02) = 2.580% kept HB2 LEU 23 - HB2 PRO 104 16.83 +/- 3.88 5.454% * 5.6295% (0.04 0.02 0.02) = 2.283% kept Distance limit 2.81 A violated in 19 structures by 4.03 A, eliminated. Peak unassigned. Peak 2098 (1.85, 2.18, 32.17 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 2.96, residual support = 25.3: O T HB2 PRO 104 - HB3 PRO 104 1.75 +/- 0.00 96.929% * 99.7171% (0.73 10.0 10.00 2.96 25.30) = 99.999% kept HB3 PRO 59 - HB3 PRO 104 17.12 +/- 8.94 1.110% * 0.0529% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 59 - HB3 PRO 104 16.89 +/- 8.30 1.051% * 0.0343% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 PRO 104 20.11 +/- 5.19 0.214% * 0.0986% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 PRO 104 16.35 +/- 5.20 0.203% * 0.0691% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 PRO 104 20.73 +/- 5.99 0.493% * 0.0280% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2101 (0.92, 2.27, 32.00 ppm): 14 chemical-shift based assignments, quality = 0.117, support = 5.22, residual support = 35.4: QG2 VAL 87 - HB2 PRO 86 3.32 +/- 0.78 49.840% * 91.8529% (0.12 5.27 35.76) = 99.084% kept QD1 LEU 17 - HB2 PRO 86 11.51 +/- 5.10 5.683% * 4.6917% (0.09 0.35 0.02) = 0.577% kept QG2 VAL 62 - HB2 PRO 86 16.67 +/- 6.27 7.753% * 0.5999% (0.03 0.12 0.02) = 0.101% kept QG2 VAL 99 - HB2 PRO 86 16.85 +/- 5.62 6.393% * 0.4898% (0.16 0.02 0.02) = 0.068% QD1 LEU 67 - HB2 PRO 86 14.43 +/- 3.99 7.607% * 0.3283% (0.11 0.02 0.02) = 0.054% QG2 VAL 105 - HB2 PRO 86 19.70 +/- 7.63 8.236% * 0.2670% (0.09 0.02 0.02) = 0.048% QG1 VAL 47 - HB2 PRO 86 12.17 +/- 4.82 2.835% * 0.2873% (0.10 0.02 0.02) = 0.018% QG1 VAL 105 - HB2 PRO 86 19.55 +/- 7.79 3.245% * 0.2470% (0.08 0.02 0.02) = 0.017% QG2 VAL 73 - HB2 PRO 86 12.73 +/- 1.96 1.569% * 0.4975% (0.17 0.02 0.02) = 0.017% QG2 ILE 29 - HB2 PRO 86 13.75 +/- 4.96 3.758% * 0.0783% (0.03 0.02 0.02) = 0.006% HG13 ILE 68 - HB2 PRO 86 16.08 +/- 2.22 0.686% * 0.3685% (0.12 0.02 0.02) = 0.005% HG12 ILE 29 - HB2 PRO 86 17.27 +/- 6.00 0.962% * 0.1130% (0.04 0.02 0.02) = 0.002% QG1 VAL 80 - HB2 PRO 86 14.28 +/- 1.79 0.772% * 0.1004% (0.03 0.02 0.02) = 0.002% HG12 ILE 68 - HB2 PRO 86 15.87 +/- 1.95 0.659% * 0.0783% (0.03 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.03 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 7 chemical-shift based assignments, quality = 0.552, support = 3.56, residual support = 31.2: O T HB3 HIS+ 98 - HB2 HIS+ 98 1.75 +/- 0.00 93.669% * 99.5683% (0.55 10.0 10.00 3.56 31.23) = 99.994% kept HB3 PHE 34 - HB2 HIS+ 98 9.68 +/- 3.09 3.269% * 0.0704% (0.39 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 35 - HB2 HIS+ 98 11.37 +/- 3.60 1.821% * 0.1241% (0.69 1.0 1.00 0.02 0.02) = 0.002% HD3 ARG+ 84 - HB2 HIS+ 98 18.60 +/- 4.70 0.587% * 0.0346% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HB2 HIS+ 98 17.32 +/- 3.80 0.161% * 0.1219% (0.68 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 HIS+ 98 13.67 +/- 2.57 0.325% * 0.0384% (0.21 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 HIS+ 98 21.82 +/- 6.14 0.168% * 0.0424% (0.24 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 2108 (2.92, 3.15, 31.92 ppm): 4 chemical-shift based assignments, quality = 0.584, support = 3.56, residual support = 31.2: O HB2 HIS+ 98 - HB3 HIS+ 98 1.75 +/- 0.00 96.058% * 93.9364% (0.58 10.0 3.56 31.23) = 99.766% kept HG3 MET 97 - HB3 HIS+ 98 6.55 +/- 1.13 3.589% * 5.8920% (0.48 1.0 1.54 12.20) = 0.234% kept HE3 LYS+ 60 - HB3 HIS+ 98 16.31 +/- 4.10 0.270% * 0.0831% (0.52 1.0 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB3 HIS+ 98 23.40 +/- 4.53 0.082% * 0.0885% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 5.22 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 8 chemical-shift based assignments, quality = 0.181, support = 3.6, residual support = 36.0: O HN ARG+ 84 - HB3 ARG+ 84 3.50 +/- 0.34 86.026% * 98.9285% (0.18 10.0 3.61 36.03) = 99.976% kept HN VAL 47 - HB3 ARG+ 84 14.03 +/- 4.44 5.879% * 0.1084% (0.20 1.0 0.02 0.02) = 0.007% QE PHE 34 - HB3 ARG+ 84 14.85 +/- 2.97 1.714% * 0.2433% (0.45 1.0 0.02 0.02) = 0.005% HZ2 TRP 51 - HB3 ARG+ 84 19.39 +/- 5.55 1.383% * 0.2433% (0.45 1.0 0.02 0.02) = 0.004% HZ PHE 34 - HB3 ARG+ 84 16.66 +/- 3.58 1.276% * 0.2433% (0.45 1.0 0.02 0.02) = 0.004% QD PHE 34 - HB3 ARG+ 84 15.59 +/- 2.95 1.391% * 0.1283% (0.23 1.0 0.02 0.02) = 0.002% HE22 GLN 102 - HB3 ARG+ 84 17.95 +/- 4.71 1.504% * 0.0587% (0.11 1.0 0.02 0.02) = 0.001% HE ARG+ 53 - HB3 ARG+ 84 21.49 +/- 5.26 0.827% * 0.0462% (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 2120 (7.33, 1.77, 31.52 ppm): 12 chemical-shift based assignments, quality = 0.165, support = 4.29, residual support = 34.5: O HN ARG+ 84 - HB2 ARG+ 84 3.07 +/- 0.38 55.716% * 82.1953% (0.17 10.0 4.36 36.03) = 95.750% kept QE PHE 34 - HB3 GLU- 18 6.68 +/- 1.80 11.765% * 7.0802% (0.10 1.0 2.83 0.97) = 1.742% kept QD PHE 34 - HB3 GLU- 18 6.84 +/- 2.05 14.079% * 4.9776% (0.07 1.0 2.89 0.97) = 1.465% kept HZ PHE 34 - HB3 GLU- 18 7.88 +/- 2.33 9.822% * 5.0157% (0.10 1.0 2.00 0.97) = 1.030% kept HN VAL 47 - HB2 ARG+ 84 14.27 +/- 4.48 2.328% * 0.0881% (0.18 1.0 0.02 0.02) = 0.004% QE PHE 34 - HB2 ARG+ 84 15.13 +/- 2.83 0.635% * 0.1449% (0.30 1.0 0.02 0.02) = 0.002% HN ARG+ 84 - HB3 GLU- 18 14.26 +/- 4.48 2.476% * 0.0284% (0.06 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HB2 ARG+ 84 16.98 +/- 3.50 0.458% * 0.1449% (0.30 1.0 0.02 0.02) = 0.001% QD PHE 34 - HB2 ARG+ 84 15.82 +/- 2.71 0.637% * 0.0997% (0.20 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HB2 ARG+ 84 19.54 +/- 5.43 0.384% * 0.1449% (0.30 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB3 GLU- 18 14.56 +/- 3.24 1.167% * 0.0304% (0.06 1.0 0.02 0.16) = 0.001% HZ2 TRP 51 - HB3 GLU- 18 17.86 +/- 3.35 0.534% * 0.0501% (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 2121 (4.79, 1.76, 31.40 ppm): 2 chemical-shift based assignments, quality = 0.137, support = 0.02, residual support = 0.02: HA GLU- 107 - HB3 GLU- 18 22.32 +/- 6.17 53.123% * 71.5360% (0.16 0.02 0.02) = 74.013% kept HA GLU- 107 - HB2 ARG+ 84 23.77 +/- 8.44 46.877% * 28.4640% (0.06 0.02 0.02) = 25.987% kept Distance limit 5.50 A violated in 20 structures by 12.77 A, eliminated. Peak unassigned. Peak 2124 (4.29, 1.77, 31.45 ppm): 22 chemical-shift based assignments, quality = 0.107, support = 2.41, residual support = 34.9: O HA ARG+ 84 - HB2 ARG+ 84 2.57 +/- 0.28 45.555% * 72.8673% (0.11 10.0 2.40 36.03) = 95.888% kept HA SER 85 - HB2 ARG+ 84 5.37 +/- 0.55 7.002% * 14.3390% (0.13 1.0 3.20 12.91) = 2.900% kept HA PRO 104 - HB3 GLU- 18 18.13 +/- 5.56 6.432% * 3.5179% (0.13 1.0 0.76 0.02) = 0.654% kept HA LEU 90 - HB3 GLU- 18 11.62 +/- 6.72 2.001% * 7.6875% (0.22 1.0 1.03 0.02) = 0.444% kept HA LEU 90 - HB2 ARG+ 84 8.86 +/- 3.37 10.677% * 0.1358% (0.20 1.0 0.02 0.02) = 0.042% HA ALA 91 - HB2 ARG+ 84 9.25 +/- 4.10 12.551% * 0.0951% (0.14 1.0 0.02 0.02) = 0.034% HA ALA 91 - HB3 GLU- 18 11.31 +/- 6.20 4.389% * 0.1042% (0.15 1.0 0.02 0.02) = 0.013% HA SER 85 - HB3 GLU- 18 14.25 +/- 4.15 1.486% * 0.0981% (0.14 1.0 0.02 0.02) = 0.004% HA VAL 65 - HB3 GLU- 18 14.76 +/- 3.35 1.302% * 0.0859% (0.12 1.0 0.02 0.02) = 0.003% HA VAL 65 - HB2 ARG+ 84 17.23 +/- 4.76 1.169% * 0.0784% (0.11 1.0 0.02 0.02) = 0.003% HA ILE 29 - HB3 GLU- 18 11.36 +/- 2.52 1.839% * 0.0468% (0.07 1.0 0.02 0.02) = 0.002% HA THR 106 - HB3 GLU- 18 21.23 +/- 5.98 0.529% * 0.1514% (0.22 1.0 0.02 0.02) = 0.002% HA ILE 29 - HB2 ARG+ 84 15.84 +/- 4.57 1.086% * 0.0427% (0.06 1.0 0.02 0.02) = 0.001% HA PRO 104 - HB2 ARG+ 84 20.34 +/- 6.26 0.545% * 0.0840% (0.12 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 GLU- 18 14.18 +/- 3.99 0.572% * 0.0798% (0.12 1.0 0.02 0.02) = 0.001% HA THR 106 - HB2 ARG+ 84 22.52 +/- 7.12 0.326% * 0.1382% (0.20 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB2 ARG+ 84 12.32 +/- 2.99 1.052% * 0.0345% (0.05 1.0 0.02 0.19) = 0.001% HA PRO 52 - HB2 ARG+ 84 20.26 +/- 5.11 0.301% * 0.0896% (0.13 1.0 0.02 0.02) = 0.001% HA PRO 52 - HB3 GLU- 18 19.57 +/- 3.93 0.248% * 0.0981% (0.14 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HB3 GLU- 18 20.03 +/- 4.77 0.246% * 0.0981% (0.14 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HB2 ARG+ 84 20.46 +/- 5.30 0.239% * 0.0896% (0.13 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB3 GLU- 18 14.11 +/- 2.99 0.453% * 0.0378% (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 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): 10 chemical-shift based assignments, quality = 0.246, support = 2.07, residual support = 35.8: O T HD3 ARG+ 84 - HB2 ARG+ 84 3.30 +/- 0.49 68.784% * 95.0933% (0.25 10.0 10.00 2.07 36.03) = 99.355% kept HB3 PHE 34 - HB3 GLU- 18 8.39 +/- 2.55 13.089% * 3.0937% (0.11 1.0 1.00 1.52 0.97) = 0.615% kept T HD3 ARG+ 84 - HB3 GLU- 18 15.60 +/- 5.52 2.519% * 0.2952% (0.08 1.0 10.00 0.02 0.02) = 0.011% T HD2 ARG+ 53 - HB2 ARG+ 84 21.03 +/- 4.49 0.549% * 0.8956% (0.23 1.0 10.00 0.02 0.02) = 0.007% HD3 PRO 35 - HB3 GLU- 18 10.15 +/- 2.62 7.414% * 0.0344% (0.09 1.0 1.00 0.02 0.02) = 0.004% T HD2 ARG+ 53 - HB3 GLU- 18 19.38 +/- 4.16 0.687% * 0.2780% (0.07 1.0 10.00 0.02 0.02) = 0.003% HB3 HIS+ 98 - HB2 ARG+ 84 18.35 +/- 3.78 2.030% * 0.0520% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB3 PHE 34 - HB2 ARG+ 84 18.40 +/- 3.23 0.615% * 0.1310% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS+ 98 - HB3 GLU- 18 9.82 +/- 1.72 3.879% * 0.0161% (0.04 1.0 1.00 0.02 0.61) = 0.001% HD3 PRO 35 - HB2 ARG+ 84 20.34 +/- 3.53 0.435% * 0.1109% (0.29 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 2129 (2.20, 1.77, 31.42 ppm): 22 chemical-shift based assignments, quality = 0.155, support = 3.83, residual support = 60.7: O HG3 GLU- 18 - HB3 GLU- 18 2.73 +/- 0.27 61.791% * 97.3666% (0.16 10.0 3.84 60.84) = 99.755% kept HB2 ASP- 82 - HB2 ARG+ 84 6.32 +/- 1.28 11.283% * 1.1714% (0.04 1.0 0.97 3.34) = 0.219% kept HB3 PRO 104 - HB3 GLU- 18 18.54 +/- 6.15 4.631% * 0.0751% (0.12 1.0 0.02 0.02) = 0.006% HB VAL 99 - HB3 GLU- 18 10.27 +/- 3.78 7.175% * 0.0396% (0.06 1.0 0.02 0.02) = 0.005% HB2 GLU- 50 - HB2 ARG+ 84 15.71 +/- 5.05 2.620% * 0.0612% (0.10 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HB2 ARG+ 84 12.56 +/- 3.04 1.724% * 0.0899% (0.03 1.0 0.10 0.19) = 0.003% HG3 GLU- 107 - HB2 ARG+ 84 23.37 +/- 8.51 1.213% * 0.0568% (0.09 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HB3 GLU- 18 20.48 +/- 4.87 0.331% * 0.1983% (0.32 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HB3 GLU- 18 15.58 +/- 2.44 0.453% * 0.1132% (0.18 1.0 0.02 0.02) = 0.001% HG2 GLN 102 - HB3 GLU- 18 14.88 +/- 4.26 1.265% * 0.0396% (0.06 1.0 0.02 0.90) = 0.001% HA1 GLY 58 - HB3 GLU- 18 21.11 +/- 4.71 0.266% * 0.1847% (0.30 1.0 0.02 0.02) = 0.001% HB VAL 99 - HB2 ARG+ 84 16.79 +/- 4.50 1.968% * 0.0214% (0.03 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 ARG+ 84 21.50 +/- 5.49 0.393% * 0.0997% (0.16 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HB2 ARG+ 84 16.53 +/- 4.20 0.716% * 0.0526% (0.08 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HB3 GLU- 18 21.61 +/- 6.77 0.347% * 0.1052% (0.17 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HB2 ARG+ 84 21.73 +/- 5.01 0.311% * 0.1071% (0.17 1.0 0.02 0.02) = 0.001% HB2 ASP- 82 - HB3 GLU- 18 15.45 +/- 4.76 0.724% * 0.0445% (0.07 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 GLU- 18 21.26 +/- 4.56 0.523% * 0.0499% (0.08 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 GLU- 18 13.68 +/- 3.01 0.720% * 0.0343% (0.05 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HB2 ARG+ 84 20.76 +/- 6.10 0.591% * 0.0406% (0.06 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HB2 ARG+ 84 17.63 +/- 4.66 0.713% * 0.0214% (0.03 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ARG+ 84 22.01 +/- 5.19 0.241% * 0.0269% (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): 18 chemical-shift based assignments, quality = 0.106, support = 1.49, residual support = 1.45: T HB3 PRO 31 - HB3 GLU- 18 7.50 +/- 2.90 19.681% * 46.9314% (0.08 10.00 1.97 1.97) = 70.172% kept T HB VAL 62 - HB2 ARG+ 84 18.88 +/- 6.26 6.653% * 26.3081% (0.17 10.00 0.51 0.51) = 13.297% kept T HG3 PRO 86 - HB2 ARG+ 84 8.68 +/- 0.86 12.609% * 12.1777% (0.17 10.00 0.23 0.02) = 11.666% kept T HB2 LYS+ 44 - HB3 GLU- 18 15.06 +/- 2.89 4.537% * 7.0063% (0.08 10.00 0.29 0.11) = 2.415% kept T HG3 PRO 86 - HB3 GLU- 18 16.43 +/- 4.99 8.067% * 1.6541% (0.28 10.00 0.02 0.02) = 1.014% kept HB2 GLU- 45 - HB3 GLU- 18 14.16 +/- 2.76 3.491% * 1.2033% (0.28 1.00 0.14 0.02) = 0.319% kept T HB VAL 62 - HB3 GLU- 18 18.20 +/- 4.21 2.467% * 1.6541% (0.28 10.00 0.02 0.02) = 0.310% kept HB3 GLU- 75 - HB2 ARG+ 84 12.56 +/- 3.04 8.132% * 0.3635% (0.12 1.00 0.10 0.19) = 0.225% kept HB3 GLU- 45 - HB3 GLU- 18 13.98 +/- 3.15 3.905% * 0.5976% (0.14 1.00 0.14 0.02) = 0.177% kept T HG3 ARG+ 53 - HB3 GLU- 18 19.28 +/- 3.98 2.467% * 0.6433% (0.11 10.00 0.02 0.02) = 0.121% kept T HB2 LYS+ 44 - HB2 ARG+ 84 17.00 +/- 3.96 2.346% * 0.2994% (0.05 10.00 0.02 0.02) = 0.053% T HB3 PRO 31 - HB2 ARG+ 84 15.36 +/- 3.42 2.169% * 0.2994% (0.05 10.00 0.02 0.02) = 0.049% HB3 GLU- 75 - HB3 GLU- 18 13.68 +/- 3.01 5.227% * 0.1192% (0.20 1.00 0.02 0.02) = 0.047% T HG3 ARG+ 53 - HB2 ARG+ 84 20.66 +/- 4.45 1.131% * 0.4041% (0.07 10.00 0.02 0.02) = 0.035% HB2 GLU- 45 - HB2 ARG+ 84 15.03 +/- 4.19 4.103% * 0.1055% (0.18 1.00 0.02 0.02) = 0.033% HB3 GLU- 45 - HB2 ARG+ 84 14.61 +/- 4.61 6.335% * 0.0524% (0.09 1.00 0.02 0.02) = 0.025% HB3 GLU- 107 - HB2 ARG+ 84 22.80 +/- 8.49 4.692% * 0.0697% (0.12 1.00 0.02 0.02) = 0.025% HB3 GLU- 107 - HB3 GLU- 18 21.37 +/- 6.00 1.988% * 0.1109% (0.18 1.00 0.02 0.02) = 0.017% Distance limit 4.70 A violated in 9 structures by 1.35 A, kept. Not enough quality. Peak unassigned. Peak 2132 (1.78, 2.01, 31.43 ppm): 8 chemical-shift based assignments, quality = 0.0532, support = 3.04, residual support = 60.1: O HB3 GLU- 18 - HB2 GLU- 18 1.75 +/- 0.00 84.806% * 83.8324% (0.05 10.0 3.08 60.84) = 98.611% kept HG2 PRO 31 - HB2 GLU- 18 8.36 +/- 2.82 10.216% * 7.1021% (0.33 1.0 0.26 1.97) = 1.006% kept HB VAL 94 - HB2 GLU- 18 8.97 +/- 4.84 3.746% * 7.2561% (0.06 1.0 1.53 10.89) = 0.377% kept HB3 LYS+ 63 - HB2 GLU- 18 18.03 +/- 4.37 0.250% * 0.5140% (0.31 1.0 0.02 0.02) = 0.002% HB3 LYS+ 44 - HB2 GLU- 18 15.09 +/- 3.22 0.264% * 0.3295% (0.20 1.0 0.02 0.11) = 0.001% HB3 LYS+ 108 - HB2 GLU- 18 21.74 +/- 6.34 0.145% * 0.4152% (0.25 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HB2 GLU- 18 15.58 +/- 4.64 0.435% * 0.1355% (0.08 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HB2 GLU- 18 18.48 +/- 3.80 0.137% * 0.4152% (0.25 1.0 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2133 (1.12, 4.36, 72.96 ppm): 5 chemical-shift based assignments, quality = 0.221, support = 4.25, residual support = 28.4: O T QG2 THR 61 - HB THR 61 2.17 +/- 0.01 96.169% * 97.9013% (0.22 10.0 10.00 4.25 28.38) = 99.956% kept T QG2 THR 96 - HB THR 61 15.47 +/- 5.03 2.504% * 1.5134% (0.34 1.0 10.00 0.02 0.02) = 0.040% T QG2 THR 79 - HB THR 61 16.55 +/- 6.16 0.779% * 0.3774% (0.09 1.0 10.00 0.02 0.02) = 0.003% HG3 LYS+ 32 - HB THR 61 18.36 +/- 4.41 0.296% * 0.1040% (0.24 1.0 1.00 0.02 0.02) = 0.000% QB ALA 33 - HB THR 61 17.21 +/- 2.93 0.253% * 0.1040% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2134 (0.96, 4.36, 72.99 ppm): 7 chemical-shift based assignments, quality = 0.218, support = 3.65, residual support = 24.4: QG2 VAL 62 - HB THR 61 4.19 +/- 0.37 50.026% * 66.9156% (0.21 4.16 28.37) = 81.186% kept HG3 LYS+ 63 - HB THR 61 6.28 +/- 1.58 24.215% * 31.7820% (0.28 1.46 7.20) = 18.665% kept QG2 ILE 29 - HB THR 61 11.81 +/- 3.44 5.701% * 0.3676% (0.23 0.02 0.02) = 0.051% HG12 ILE 68 - HB THR 61 13.90 +/- 3.27 3.965% * 0.3676% (0.23 0.02 0.02) = 0.035% QD1 LEU 17 - HB THR 61 15.16 +/- 4.82 8.897% * 0.1265% (0.08 0.02 0.02) = 0.027% HG12 ILE 29 - HB THR 61 14.83 +/- 3.86 2.873% * 0.2990% (0.19 0.02 0.02) = 0.021% QG1 VAL 105 - HB THR 61 16.03 +/- 5.72 4.324% * 0.1417% (0.09 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2135 (0.83, 1.77, 31.44 ppm): 14 chemical-shift based assignments, quality = 0.194, support = 3.64, residual support = 40.0: QD2 LEU 17 - HB3 GLU- 18 4.30 +/- 0.94 26.567% * 47.1600% (0.18 4.24 60.22) = 59.507% kept QG1 VAL 94 - HB3 GLU- 18 7.15 +/- 4.39 19.712% * 40.3036% (0.22 2.93 10.89) = 37.733% kept QD2 LEU 17 - HB2 ARG+ 84 11.02 +/- 4.54 4.735% * 6.2210% (0.13 0.75 1.34) = 1.399% kept QD2 LEU 90 - HB3 GLU- 18 11.23 +/- 5.89 6.682% * 1.9296% (0.15 0.20 0.02) = 0.612% kept QD1 ILE 29 - HB3 GLU- 18 11.42 +/- 2.00 2.864% * 1.7800% (0.22 0.13 0.02) = 0.242% kept QB ALA 93 - HB3 GLU- 18 10.92 +/- 4.47 3.812% * 1.0451% (0.05 0.32 0.02) = 0.189% kept QD1 ILE 29 - HB2 ARG+ 84 13.74 +/- 4.00 3.322% * 0.8491% (0.16 0.08 0.02) = 0.134% kept QD2 LEU 90 - HB2 ARG+ 84 8.13 +/- 2.85 9.376% * 0.1404% (0.11 0.02 0.02) = 0.063% QG1 VAL 94 - HB2 ARG+ 84 8.96 +/- 3.06 6.143% * 0.2053% (0.16 0.02 0.02) = 0.060% QD2 LEU 67 - HB3 GLU- 18 8.51 +/- 2.68 5.718% * 0.1093% (0.09 0.02 0.49) = 0.030% QB ALA 93 - HB2 ARG+ 84 10.33 +/- 3.24 5.244% * 0.0483% (0.04 0.02 0.02) = 0.012% HB ILE 101 - HB3 GLU- 18 13.00 +/- 3.90 3.383% * 0.0726% (0.06 0.02 1.49) = 0.012% QD2 LEU 67 - HB2 ARG+ 84 11.63 +/- 2.19 1.358% * 0.0815% (0.07 0.02 0.02) = 0.005% HB ILE 101 - HB2 ARG+ 84 16.91 +/- 4.14 1.085% * 0.0541% (0.04 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2136 (0.71, 2.02, 31.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2137 (8.72, 2.49, 31.14 ppm): 4 chemical-shift based assignments, quality = 0.359, support = 3.31, residual support = 22.0: O HN VAL 40 - HB VAL 40 3.12 +/- 0.49 86.316% * 99.6723% (0.36 10.0 3.31 21.95) = 99.984% kept HN ILE 101 - HB VAL 40 15.14 +/- 4.04 4.514% * 0.1209% (0.44 1.0 0.02 0.02) = 0.006% HN VAL 62 - HB VAL 40 17.54 +/- 5.45 6.823% * 0.0789% (0.28 1.0 0.02 0.02) = 0.006% HN GLU- 56 - HB VAL 40 16.59 +/- 4.41 2.347% * 0.1278% (0.46 1.0 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2138 (8.19, 1.72, 31.20 ppm): 5 chemical-shift based assignments, quality = 0.155, support = 1.27, residual support = 12.7: HN ALA 33 - HB3 GLU- 18 7.87 +/- 3.57 35.122% * 70.2102% (0.19 1.19 13.48) = 76.105% kept HN VAL 94 - HB3 GLU- 18 9.70 +/- 5.46 30.723% * 23.7171% (0.05 1.61 10.89) = 22.488% kept HN GLU- 45 - HB3 GLU- 18 13.14 +/- 2.51 6.870% * 5.5360% (0.09 0.19 0.02) = 1.174% kept HN VAL 105 - HB3 GLU- 18 18.27 +/- 5.52 15.643% * 0.3293% (0.05 0.02 0.02) = 0.159% kept HN SER 41 - HB3 GLU- 18 13.64 +/- 3.26 11.642% * 0.2074% (0.03 0.02 0.02) = 0.075% Distance limit 5.50 A violated in 4 structures by 0.60 A, kept. Peak 2140 (7.33, 2.15, 31.04 ppm): 6 chemical-shift based assignments, quality = 0.247, support = 4.81, residual support = 46.9: O HN VAL 47 - HB VAL 47 2.65 +/- 0.45 71.805% * 98.7947% (0.25 10.0 4.81 46.93) = 99.906% kept HZ PHE 34 - HB VAL 47 12.97 +/- 4.84 5.493% * 0.7807% (0.28 1.0 0.14 0.02) = 0.060% HN ARG+ 84 - HB VAL 47 12.96 +/- 4.07 9.883% * 0.0947% (0.24 1.0 0.02 0.02) = 0.013% HZ2 TRP 51 - HB VAL 47 11.03 +/- 4.26 7.500% * 0.1119% (0.28 1.0 0.02 2.85) = 0.012% QE PHE 34 - HB VAL 47 11.79 +/- 3.73 3.792% * 0.1119% (0.28 1.0 0.02 0.02) = 0.006% QD PHE 34 - HB VAL 47 12.82 +/- 2.96 1.528% * 0.1061% (0.26 1.0 0.02 0.02) = 0.002% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2141 (4.71, 1.72, 31.19 ppm): 5 chemical-shift based assignments, quality = 0.152, support = 1.08, residual support = 0.82: HA2 GLY 30 - HB3 GLU- 18 9.59 +/- 3.14 24.601% * 59.3880% (0.17 1.40 0.42) = 58.736% kept HA PRO 31 - HB3 GLU- 18 8.07 +/- 2.46 33.541% * 21.6031% (0.11 0.75 1.97) = 29.131% kept HA THR 39 - HB3 GLU- 18 12.75 +/- 3.40 15.546% * 15.1493% (0.18 0.34 0.02) = 9.468% kept HA ASN 89 - HB3 GLU- 18 13.30 +/- 5.77 18.078% * 3.5047% (0.05 0.27 0.02) = 2.547% kept HA THR 61 - HB3 GLU- 18 17.52 +/- 3.76 8.233% * 0.3549% (0.07 0.02 0.02) = 0.117% kept Distance limit 5.50 A violated in 8 structures by 1.37 A, kept. Not enough quality. Peak unassigned. Peak 2142 (4.69, 1.89, 31.14 ppm): 10 chemical-shift based assignments, quality = 0.152, support = 0.299, residual support = 0.226: HA ASN 89 - HB3 GLU- 56 20.86 +/- 7.38 9.420% * 67.7841% (0.15 0.46 0.31) = 51.211% kept HA THR 61 - HB3 GLU- 56 9.76 +/- 3.03 23.003% * 23.4809% (0.16 0.15 0.15) = 43.319% kept HA THR 61 - HB3 GLN 102 15.61 +/- 4.50 11.304% * 1.6526% (0.08 0.02 0.02) = 1.498% kept HA2 GLY 30 - HB3 GLU- 56 15.68 +/- 4.45 9.854% * 0.9184% (0.05 0.02 0.02) = 0.726% kept HA TYR 83 - HB3 GLU- 56 18.96 +/- 4.68 5.056% * 1.6077% (0.08 0.02 0.02) = 0.652% kept HA TYR 83 - HB3 GLN 102 16.04 +/- 4.29 9.665% * 0.8335% (0.04 0.02 0.02) = 0.646% kept HA THR 39 - HB3 GLU- 56 17.81 +/- 4.35 6.114% * 1.1267% (0.06 0.02 0.02) = 0.552% kept HA2 GLY 30 - HB3 GLN 102 14.12 +/- 4.70 13.952% * 0.4761% (0.02 0.02 0.02) = 0.533% kept HA ASN 89 - HB3 GLN 102 19.85 +/- 4.80 4.164% * 1.5358% (0.08 0.02 0.02) = 0.513% kept HA THR 39 - HB3 GLN 102 17.07 +/- 4.29 7.467% * 0.5841% (0.03 0.02 0.02) = 0.350% kept Distance limit 5.50 A violated in 13 structures by 2.06 A, kept. Not enough quality. Peak unassigned. Peak 2143 (4.26, 2.48, 31.16 ppm): 14 chemical-shift based assignments, quality = 0.352, support = 0.249, residual support = 0.127: HA GLU- 18 - HB VAL 40 13.17 +/- 3.00 13.866% * 30.0975% (0.10 0.51 0.25) = 46.406% kept HA GLU- 75 - HB VAL 40 16.58 +/- 5.07 9.793% * 8.5991% (0.74 0.02 0.02) = 9.365% kept HA VAL 65 - HB VAL 40 14.80 +/- 4.30 11.138% * 6.6304% (0.57 0.02 0.02) = 8.212% kept HA GLU- 56 - HB VAL 40 16.82 +/- 5.02 8.774% * 8.3729% (0.72 0.02 0.02) = 8.169% kept HA ARG+ 84 - HB VAL 40 17.79 +/- 4.20 6.288% * 6.9471% (0.60 0.02 0.02) = 4.858% kept HD3 PRO 59 - HB VAL 40 19.10 +/- 5.53 5.990% * 5.9596% (0.51 0.02 0.02) = 3.970% kept HA SER 85 - HB VAL 40 17.37 +/- 3.82 5.892% * 5.9596% (0.51 0.02 0.02) = 3.905% kept HA ALA 91 - HB VAL 40 17.99 +/- 3.07 5.912% * 5.6125% (0.48 0.02 0.02) = 3.690% kept HA PRO 52 - HB VAL 40 17.08 +/- 3.25 5.531% * 5.9596% (0.51 0.02 0.02) = 3.665% kept HA LYS+ 108 - HB VAL 40 23.46 +/- 5.94 3.919% * 5.6125% (0.48 0.02 0.02) = 2.446% kept HA PRO 59 - HB VAL 40 18.85 +/- 4.27 3.290% * 5.2622% (0.45 0.02 0.02) = 1.925% kept HA SER 49 - HB VAL 40 14.61 +/- 2.13 10.481% * 1.3387% (0.11 0.02 0.02) = 1.560% kept HA GLU- 54 - HB VAL 40 17.75 +/- 4.61 5.483% * 1.7170% (0.15 0.02 0.02) = 1.047% kept HA THR 106 - HB VAL 40 22.19 +/- 4.86 3.644% * 1.9316% (0.17 0.02 0.02) = 0.783% kept Distance limit 5.50 A violated in 13 structures by 3.34 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 2144 (2.21, 1.74, 31.32 ppm): 8 chemical-shift based assignments, quality = 0.403, support = 3.84, residual support = 60.8: O HG3 GLU- 18 - HB3 GLU- 18 2.73 +/- 0.27 95.373% * 99.4647% (0.40 10.0 3.84 60.84) = 99.996% kept HB2 GLU- 50 - HB3 GLU- 18 15.58 +/- 2.44 0.692% * 0.1040% (0.42 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HB3 GLU- 18 21.61 +/- 6.77 0.655% * 0.1019% (0.41 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 GLU- 18 21.26 +/- 4.56 0.791% * 0.0740% (0.30 1.0 0.02 0.02) = 0.001% HG3 GLU- 75 - HB3 GLU- 18 14.47 +/- 3.25 1.103% * 0.0483% (0.20 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HB3 GLU- 18 20.48 +/- 4.87 0.500% * 0.0863% (0.35 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 18 21.11 +/- 4.71 0.403% * 0.0995% (0.40 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 18 18.76 +/- 4.17 0.484% * 0.0213% (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 (0.41) kept Peak 2146 (1.75, 1.88, 31.12 ppm): 5 chemical-shift based assignments, quality = 0.0464, support = 0.02, residual support = 0.307: HB3 GLU- 18 - HB3 GLN 102 14.83 +/- 4.87 23.057% * 26.7394% (0.06 0.02 0.90) = 32.484% kept HB VAL 94 - HB3 GLN 102 17.87 +/- 2.59 14.743% * 26.3267% (0.06 0.02 0.02) = 20.450% kept HB3 GLU- 50 - HB3 GLN 102 12.93 +/- 6.37 28.539% * 12.2303% (0.03 0.02 0.02) = 18.391% kept HB2 ARG+ 84 - HB3 GLN 102 17.54 +/- 4.71 14.029% * 24.4652% (0.05 0.02 0.02) = 18.084% kept HB3 ARG+ 53 - HB3 GLN 102 14.70 +/- 6.10 19.632% * 10.2383% (0.02 0.02 0.02) = 10.590% kept Distance limit 4.20 A violated in 15 structures by 4.39 A, eliminated. Peak unassigned. Peak 2147 (1.69, 1.48, 31.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2148 (1.52, 1.74, 31.23 ppm): 7 chemical-shift based assignments, quality = 0.582, support = 0.373, residual support = 0.0836: HG LEU 43 - HB3 GLU- 18 10.79 +/- 2.66 21.362% * 46.7173% (0.68 0.33 0.02) = 49.426% kept HG3 LYS+ 72 - HB3 GLU- 18 9.88 +/- 4.39 20.235% * 46.0320% (0.49 0.45 0.15) = 46.131% kept HB2 LYS+ 72 - HB3 GLU- 18 8.84 +/- 4.02 28.550% * 1.6833% (0.41 0.02 0.15) = 2.380% kept QG2 VAL 80 - HB3 GLU- 18 14.92 +/- 3.17 8.388% * 2.3808% (0.57 0.02 0.02) = 0.989% kept HB3 LEU 23 - HB3 GLU- 18 16.11 +/- 2.50 8.120% * 1.3330% (0.32 0.02 0.02) = 0.536% kept HD3 LYS+ 108 - HB3 GLU- 18 22.16 +/- 6.63 4.813% * 1.3330% (0.32 0.02 0.02) = 0.318% kept QG2 THR 24 - HB3 GLU- 18 17.14 +/- 2.70 8.532% * 0.5207% (0.13 0.02 0.02) = 0.220% kept Distance limit 5.42 A violated in 10 structures by 1.63 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 2149 (1.15, 1.72, 31.21 ppm): 7 chemical-shift based assignments, quality = 0.14, support = 3.79, residual support = 11.1: QB ALA 33 - HB3 GLU- 18 6.89 +/- 3.43 28.734% * 70.2220% (0.15 4.41 13.48) = 79.105% kept HG3 LYS+ 32 - HB3 GLU- 18 8.94 +/- 2.84 15.863% * 23.1658% (0.15 1.46 2.90) = 14.407% kept QG2 THR 96 - HB3 GLU- 18 7.00 +/- 3.58 27.938% * 5.7692% (0.04 1.33 1.05) = 6.319% kept HB3 LYS+ 66 - HB3 GLU- 18 12.44 +/- 3.15 11.036% * 0.1251% (0.06 0.02 0.02) = 0.054% HB2 LEU 74 - HB3 GLU- 18 10.95 +/- 3.61 9.304% * 0.1401% (0.06 0.02 0.02) = 0.051% QG2 THR 106 - HB3 GLU- 18 18.85 +/- 5.65 5.776% * 0.1917% (0.09 0.02 0.02) = 0.043% HG3 PRO 59 - HB3 GLU- 18 19.65 +/- 5.06 1.349% * 0.3860% (0.18 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 2150 (0.90, 2.48, 31.14 ppm): 10 chemical-shift based assignments, quality = 0.275, support = 2.33, residual support = 21.9: O QG1 VAL 40 - HB VAL 40 2.12 +/- 0.02 89.354% * 98.1674% (0.28 10.0 2.33 21.95) = 99.975% kept QD1 LEU 67 - HB VAL 40 10.16 +/- 2.84 2.802% * 0.2592% (0.73 1.0 0.02 0.02) = 0.008% HG13 ILE 68 - HB VAL 40 9.39 +/- 1.90 1.700% * 0.2524% (0.71 1.0 0.02 0.02) = 0.005% QG2 VAL 73 - HB VAL 40 13.56 +/- 4.43 2.673% * 0.1173% (0.33 1.0 0.02 0.02) = 0.004% QG1 VAL 47 - HB VAL 40 11.13 +/- 1.84 0.871% * 0.2616% (0.73 1.0 0.02 0.02) = 0.003% QG2 VAL 87 - HB VAL 40 15.96 +/- 3.77 0.469% * 0.2564% (0.72 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - HB VAL 40 16.65 +/- 3.71 0.565% * 0.1999% (0.56 1.0 0.02 0.02) = 0.001% QG2 VAL 47 - HB VAL 40 10.96 +/- 1.67 0.803% * 0.1173% (0.33 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB VAL 40 17.59 +/- 3.93 0.328% * 0.2610% (0.73 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB VAL 40 13.63 +/- 2.27 0.436% * 0.1075% (0.30 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2151 (0.73, 2.48, 31.15 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 4.0, residual support = 22.0: O QG2 VAL 40 - HB VAL 40 2.12 +/- 0.02 88.372% * 99.5775% (0.56 10.0 4.00 21.95) = 99.991% kept QD1 ILE 68 - HB VAL 40 8.26 +/- 1.83 2.474% * 0.1200% (0.68 1.0 0.02 0.02) = 0.003% HG LEU 74 - HB VAL 40 14.72 +/- 4.12 2.234% * 0.0804% (0.45 1.0 0.02 0.02) = 0.002% HG3 LYS+ 44 - HB VAL 40 7.29 +/- 1.84 4.572% * 0.0310% (0.18 1.0 0.02 1.76) = 0.002% HG3 LYS+ 66 - HB VAL 40 13.87 +/- 2.97 0.633% * 0.1176% (0.66 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB VAL 40 13.41 +/- 3.44 1.130% * 0.0310% (0.18 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 40 12.69 +/- 1.89 0.585% * 0.0424% (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 2153 (8.92, 1.90, 30.88 ppm): 8 chemical-shift based assignments, quality = 0.418, support = 4.81, residual support = 30.9: O HN GLN 102 - HB3 GLN 102 3.17 +/- 0.38 77.429% * 99.3909% (0.42 10.0 4.81 30.90) = 99.974% kept HN GLN 102 - HB3 GLU- 56 14.76 +/- 6.08 8.724% * 0.0952% (0.40 1.0 0.02 0.02) = 0.011% HN PHE 21 - HB3 GLN 102 11.30 +/- 3.09 4.004% * 0.1070% (0.45 1.0 0.02 0.02) = 0.006% HN ARG+ 22 - HB3 GLN 102 13.00 +/- 3.76 4.557% * 0.0709% (0.30 1.0 0.02 0.02) = 0.004% HN PHE 21 - HB3 GLU- 56 13.69 +/- 3.23 1.897% * 0.1024% (0.43 1.0 0.02 0.02) = 0.003% HN ARG+ 22 - HB3 GLU- 56 13.82 +/- 3.58 1.773% * 0.0679% (0.29 1.0 0.02 0.02) = 0.002% HN THR 96 - HB3 GLU- 56 20.71 +/- 4.95 1.045% * 0.0811% (0.34 1.0 0.02 0.02) = 0.001% HN THR 96 - HB3 GLN 102 17.52 +/- 1.97 0.571% * 0.0847% (0.36 1.0 0.02 0.02) = 0.001% Distance limit 5.32 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): 4 chemical-shift based assignments, quality = 0.0494, support = 2.49, residual support = 2.64: HN THR 95 - HB2 GLU- 18 8.88 +/- 4.21 36.374% * 70.8056% (0.05 3.09 3.29) = 74.080% kept HN PHE 34 - HB2 GLU- 18 8.33 +/- 3.81 36.984% * 19.4413% (0.05 0.81 0.97) = 20.682% kept HN SER 69 - HB2 GLU- 18 9.27 +/- 2.19 18.785% * 9.6530% (0.04 0.56 0.02) = 5.216% kept HN VAL 62 - HB2 GLU- 18 17.28 +/- 3.89 7.857% * 0.1001% (0.01 0.02 0.02) = 0.023% Distance limit 5.49 A violated in 4 structures by 0.77 A, kept. Not enough quality. Peak unassigned. Peak 2157 (4.47, 1.90, 30.85 ppm): 18 chemical-shift based assignments, quality = 0.707, support = 1.59, residual support = 20.6: HA ALA 103 - HB3 GLN 102 4.79 +/- 0.76 22.526% * 46.1833% (0.78 1.72 17.76) = 56.379% kept HA ILE 101 - HB3 GLN 102 5.11 +/- 0.59 19.291% * 34.5276% (0.62 1.63 29.26) = 36.096% kept HA ILE 100 - HB3 GLN 102 7.51 +/- 1.13 7.584% * 11.1330% (0.65 0.50 0.02) = 4.576% kept HA GLU- 50 - HB3 GLN 102 12.88 +/- 6.77 12.428% * 3.3818% (0.45 0.22 0.02) = 2.278% kept HA ALA 103 - HB3 GLU- 56 15.89 +/- 7.52 5.838% * 0.4666% (0.68 0.02 0.02) = 0.148% kept HA GLU- 50 - HB3 GLU- 56 9.74 +/- 3.67 9.065% * 0.2659% (0.39 0.02 0.84) = 0.131% kept HA LYS+ 32 - HB3 GLN 102 14.89 +/- 4.94 2.722% * 0.5224% (0.76 0.02 0.02) = 0.077% HA ASN 76 - HB3 GLN 102 15.44 +/- 5.93 3.604% * 0.3533% (0.52 0.02 0.02) = 0.069% HA SER 77 - HB3 GLN 102 15.24 +/- 5.98 5.867% * 0.1798% (0.26 0.02 0.02) = 0.057% HA ILE 101 - HB3 GLU- 56 15.17 +/- 5.40 2.294% * 0.3670% (0.54 0.02 0.02) = 0.046% HA PRO 86 - HB3 GLN 102 19.56 +/- 5.58 1.018% * 0.4866% (0.71 0.02 0.02) = 0.027% HA VAL 99 - HB3 GLN 102 10.44 +/- 0.99 2.116% * 0.2186% (0.32 0.02 0.02) = 0.025% HA PRO 86 - HB3 GLU- 56 20.28 +/- 7.18 1.011% * 0.4222% (0.62 0.02 0.02) = 0.023% HA ILE 100 - HB3 GLU- 56 15.91 +/- 4.45 1.062% * 0.3863% (0.56 0.02 0.02) = 0.022% HA LYS+ 32 - HB3 GLU- 56 18.53 +/- 4.03 0.594% * 0.4533% (0.66 0.02 0.02) = 0.015% HA SER 77 - HB3 GLU- 56 18.43 +/- 7.17 1.627% * 0.1560% (0.23 0.02 0.02) = 0.014% HA ASN 76 - HB3 GLU- 56 19.28 +/- 5.40 0.769% * 0.3066% (0.45 0.02 0.02) = 0.013% HA VAL 99 - HB3 GLU- 56 17.35 +/- 3.85 0.585% * 0.1897% (0.28 0.02 0.02) = 0.006% Distance limit 4.96 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): 3 chemical-shift based assignments, quality = 0.379, support = 0.02, residual support = 0.02: HB3 LEU 67 - HB3 ARG+ 22 11.29 +/- 2.96 44.733% * 30.0968% (0.58 1.00 0.02 0.02) = 47.122% kept T HG LEU 90 - HB3 ARG+ 22 19.74 +/- 4.61 15.860% * 52.8259% (0.10 10.00 0.02 0.02) = 29.324% kept QB ALA 70 - HB3 ARG+ 22 11.93 +/- 3.33 39.407% * 17.0773% (0.33 1.00 0.02 0.02) = 23.554% kept Distance limit 5.50 A violated in 15 structures by 3.81 A, eliminated. Peak unassigned. Peak 2167 (1.24, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2168 (1.24, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2169 (0.90, 2.15, 31.04 ppm): 10 chemical-shift based assignments, quality = 0.261, support = 4.13, residual support = 46.9: O QG1 VAL 47 - HB VAL 47 2.12 +/- 0.02 42.445% * 72.2182% (0.31 10.0 4.10 46.93) = 72.433% kept O QG2 VAL 47 - HB VAL 47 2.12 +/- 0.02 42.623% * 27.3463% (0.12 10.0 4.20 46.93) = 27.543% kept QG2 VAL 87 - HB VAL 47 10.98 +/- 5.63 9.896% * 0.0727% (0.32 1.0 0.02 0.02) = 0.017% QD1 LEU 67 - HB VAL 47 9.20 +/- 3.31 2.130% * 0.0729% (0.32 1.0 0.02 0.02) = 0.004% HG13 ILE 68 - HB VAL 47 10.64 +/- 2.64 1.112% * 0.0722% (0.31 1.0 0.02 0.02) = 0.002% QG1 VAL 80 - HB VAL 47 13.21 +/- 3.60 0.413% * 0.0501% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 47 15.99 +/- 4.85 0.249% * 0.0714% (0.31 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 47 11.79 +/- 2.79 0.441% * 0.0383% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 47 14.48 +/- 3.04 0.284% * 0.0355% (0.15 1.0 0.02 0.02) = 0.000% QG1 VAL 40 - HB VAL 47 11.37 +/- 2.02 0.408% * 0.0225% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2170 (0.74, 2.15, 31.03 ppm): 7 chemical-shift based assignments, quality = 0.0797, support = 4.28, residual support = 19.0: QG2 ILE 48 - HB VAL 47 4.42 +/- 1.14 39.900% * 92.5131% (0.08 4.39 19.49) = 97.445% kept HG3 LYS+ 44 - HB VAL 47 7.66 +/- 2.38 21.560% * 2.3463% (0.09 0.10 0.02) = 1.335% kept QD1 ILE 68 - HB VAL 47 9.27 +/- 2.79 13.932% * 1.3984% (0.26 0.02 0.02) = 0.514% kept HG3 LYS+ 66 - HB VAL 47 12.80 +/- 4.92 11.285% * 1.4848% (0.27 0.02 0.02) = 0.442% kept HG LEU 74 - HB VAL 47 13.18 +/- 4.11 5.386% * 0.8576% (0.16 0.02 0.02) = 0.122% kept QG2 VAL 40 - HB VAL 47 11.02 +/- 1.84 3.684% * 1.1000% (0.20 0.02 0.02) = 0.107% kept QG2 ILE 101 - HB VAL 47 12.76 +/- 3.75 4.253% * 0.2998% (0.06 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2171 (0.11, 2.15, 31.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2172 (8.39, 2.01, 30.52 ppm): 3 chemical-shift based assignments, quality = 0.066, support = 3.13, residual support = 15.7: HN LYS+ 108 - HB3 GLU- 107 2.71 +/- 0.73 87.617% * 95.6714% (0.07 3.15 15.75) = 99.576% kept HN ALA 103 - HB3 GLU- 107 10.32 +/- 3.59 11.537% * 2.9994% (0.04 0.16 0.02) = 0.411% kept HN GLY 71 - HB3 GLU- 107 22.04 +/- 5.08 0.845% * 1.3291% (0.14 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2173 (8.29, 1.93, 30.53 ppm): 8 chemical-shift based assignments, quality = 0.19, support = 0.02, residual support = 0.0384: HN ASP- 28 - HB3 GLN 102 12.94 +/- 4.85 24.155% * 21.9746% (0.26 0.02 0.02) = 38.696% kept HN VAL 99 - HB3 GLN 102 12.03 +/- 0.95 22.329% * 13.4472% (0.16 0.02 0.02) = 21.890% kept HN ASP- 28 - HB3 GLU- 56 14.21 +/- 3.29 13.177% * 9.7466% (0.11 0.02 0.02) = 9.363% kept HN ALA 91 - HB3 GLN 102 19.52 +/- 3.52 6.945% * 17.7530% (0.21 0.02 0.02) = 8.988% kept HN ASN 89 - HB3 GLN 102 19.33 +/- 4.13 6.575% * 16.0993% (0.19 0.02 0.02) = 7.717% kept HN ASN 89 - HB3 GLU- 56 20.31 +/- 7.10 12.005% * 7.1407% (0.08 0.02 0.31) = 6.249% kept HN VAL 99 - HB3 GLU- 56 17.83 +/- 4.12 10.098% * 5.9644% (0.07 0.02 0.02) = 4.391% kept HN ALA 91 - HB3 GLU- 56 21.13 +/- 4.72 4.715% * 7.8742% (0.09 0.02 0.02) = 2.706% kept Distance limit 5.36 A violated in 15 structures by 3.60 A, eliminated. Peak unassigned. 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): 8 chemical-shift based assignments, quality = 0.385, support = 1.03, residual support = 0.792: HA GLU- 18 - HB3 GLN 102 13.49 +/- 4.96 17.872% * 27.6560% (0.44 0.99 0.90) = 33.339% kept HB3 SER 49 - HB3 GLN 102 13.00 +/- 7.05 17.101% * 23.7268% (0.32 1.17 0.93) = 27.368% kept HA SER 49 - HB3 GLN 102 13.60 +/- 6.82 11.311% * 30.5958% (0.44 1.10 0.93) = 23.343% kept HA PRO 59 - HB3 GLN 102 15.67 +/- 6.37 13.864% * 14.9351% (0.29 0.83 0.13) = 13.966% kept HA GLU- 54 - HB3 GLN 102 16.16 +/- 6.27 8.991% * 2.1624% (0.44 0.08 0.02) = 1.311% kept HA ALA 42 - HB3 GLN 102 15.53 +/- 4.70 9.958% * 0.4465% (0.35 0.02 0.02) = 0.300% kept HA LYS+ 108 - HB3 GLN 102 14.13 +/- 4.21 13.137% * 0.3382% (0.27 0.02 0.02) = 0.300% kept HA GLU- 56 - HB3 GLN 102 14.80 +/- 6.09 7.767% * 0.1390% (0.11 0.02 0.02) = 0.073% Distance limit 4.53 A violated in 8 structures by 1.91 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): 8 chemical-shift based assignments, quality = 0.255, support = 3.3, residual support = 15.4: O HG3 GLU- 107 - HB3 GLU- 107 2.51 +/- 0.09 89.398% * 99.1804% (0.25 10.0 3.30 15.36) = 99.985% kept HB3 PRO 52 - HB3 GLU- 107 20.28 +/- 8.05 5.840% * 0.1520% (0.39 1.0 0.02 0.02) = 0.010% HG2 GLU- 56 - HB3 GLU- 107 19.16 +/- 7.39 0.561% * 0.1617% (0.42 1.0 0.02 0.02) = 0.001% HG3 GLU- 75 - HB3 GLU- 107 20.08 +/- 6.66 0.474% * 0.1736% (0.45 1.0 0.02 0.02) = 0.001% HB VAL 80 - HB3 GLU- 107 23.88 +/- 8.89 0.696% * 0.0992% (0.25 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HB3 GLU- 107 19.53 +/- 6.43 0.740% * 0.0922% (0.24 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 GLU- 107 20.08 +/-10.25 1.920% * 0.0347% (0.09 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HB3 GLU- 107 20.96 +/- 6.41 0.371% * 0.1063% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2212 (2.22, 1.92, 30.53 ppm): 18 chemical-shift based assignments, quality = 0.086, support = 0.978, residual support = 9.97: O HG2 GLU- 56 - HB3 GLU- 56 2.52 +/- 0.24 50.648% * 42.5997% (0.07 10.0 1.00 10.64) = 93.525% kept HB2 GLU- 50 - HB3 GLN 102 12.86 +/- 6.36 5.133% * 11.6467% (0.42 1.0 0.43 0.02) = 2.592% kept HG3 GLU- 18 - HB3 GLN 102 14.59 +/- 5.15 1.744% * 32.5132% (0.43 1.0 1.17 0.90) = 2.458% kept HG3 GLU- 54 - HB3 GLN 102 16.19 +/- 6.09 4.029% * 3.5029% (0.21 1.0 0.26 0.02) = 0.612% kept HG3 GLU- 75 - HB3 GLN 102 12.92 +/- 5.72 3.288% * 1.7055% (0.33 1.0 0.08 0.39) = 0.243% kept HA1 GLY 58 - HB3 GLN 102 16.03 +/- 6.58 0.641% * 4.4929% (0.28 1.0 0.25 0.02) = 0.125% kept HG3 GLU- 54 - HB3 GLU- 56 7.46 +/- 1.13 2.498% * 1.0900% (0.07 1.0 0.24 0.97) = 0.118% kept HB3 PRO 52 - HB3 GLU- 56 8.48 +/- 3.47 11.048% * 0.1798% (0.14 1.0 0.02 0.02) = 0.086% HG2 GLU- 56 - HB3 GLN 102 13.99 +/- 6.41 7.687% * 0.2506% (0.20 1.0 0.02 0.02) = 0.084% HG3 GLU- 107 - HB3 GLN 102 12.78 +/- 3.97 2.372% * 0.5480% (0.43 1.0 0.02 0.02) = 0.056% HB2 GLU- 50 - HB3 GLU- 56 9.68 +/- 3.25 5.123% * 0.1834% (0.14 1.0 0.02 0.84) = 0.041% HB3 PRO 52 - HB3 GLN 102 16.19 +/- 7.17 1.725% * 0.5288% (0.41 1.0 0.02 0.02) = 0.040% HA1 GLY 58 - HB3 GLU- 56 7.70 +/- 1.19 2.572% * 0.1229% (0.10 1.0 0.02 0.96) = 0.014% HG3 GLU- 107 - HB3 GLU- 56 19.91 +/- 7.50 0.369% * 0.1863% (0.14 1.0 0.02 0.02) = 0.003% HG3 GLU- 75 - HB3 GLU- 56 17.26 +/- 5.11 0.423% * 0.1452% (0.11 1.0 0.02 0.02) = 0.003% HG3 GLU- 18 - HB3 GLU- 56 20.00 +/- 3.46 0.147% * 0.1884% (0.15 1.0 0.02 0.02) = 0.001% HB VAL 80 - HB3 GLN 102 18.16 +/- 5.40 0.308% * 0.0863% (0.07 1.0 0.02 0.02) = 0.001% HB VAL 80 - HB3 GLU- 56 21.47 +/- 5.51 0.245% * 0.0293% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2222 (1.97, 2.01, 30.52 ppm): 5 chemical-shift based assignments, quality = 0.33, support = 1.33, residual support = 7.52: T HG3 PRO 104 - HB3 GLU- 107 10.33 +/- 2.39 18.386% * 83.3009% (0.42 10.00 0.58 0.58) = 54.287% kept HB2 LYS+ 108 - HB3 GLU- 107 3.59 +/- 0.61 78.648% * 16.3939% (0.22 1.00 2.23 15.75) = 45.702% kept HB3 LYS+ 55 - HB3 GLU- 107 19.69 +/- 7.26 1.104% * 0.1135% (0.17 1.00 0.02 0.02) = 0.004% HG3 PRO 31 - HB3 GLU- 107 19.00 +/- 4.38 0.909% * 0.1244% (0.18 1.00 0.02 0.02) = 0.004% HB2 GLU- 75 - HB3 GLU- 107 20.07 +/- 6.49 0.954% * 0.0673% (0.10 1.00 0.02 0.02) = 0.002% Distance limit 2.70 A violated in 1 structures by 0.74 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 = 0.381, support = 0.02, residual support = 0.02: HN LYS+ 66 - HD3 LYS+ 63 10.04 +/- 1.30 56.922% * 52.8303% (0.40 0.02 0.02) = 59.676% kept HN GLU- 54 - HD3 LYS+ 63 13.11 +/- 6.41 43.078% * 47.1697% (0.36 0.02 0.02) = 40.324% kept Distance limit 5.50 A violated in 16 structures by 2.97 A, eliminated. Peak unassigned. Peak 2245 (8.44, 1.90, 30.28 ppm): 8 chemical-shift based assignments, quality = 0.065, support = 3.14, residual support = 33.9: O HN GLU- 75 - HB2 GLU- 75 3.37 +/- 0.39 61.634% * 71.5382% (0.05 10.0 3.20 37.15) = 90.643% kept HN LEU 74 - HB2 GLU- 75 5.46 +/- 0.69 16.726% * 14.2530% (0.05 1.0 4.16 3.83) = 4.901% kept HN ARG+ 53 - HD3 LYS+ 63 13.41 +/- 6.15 16.238% * 13.2730% (0.29 1.0 0.70 0.02) = 4.431% kept HN LEU 74 - HD3 LYS+ 63 16.69 +/- 4.18 1.521% * 0.3505% (0.27 1.0 0.02 0.02) = 0.011% HN GLU- 75 - HD3 LYS+ 63 16.67 +/- 4.99 1.455% * 0.3656% (0.28 1.0 0.02 0.02) = 0.011% HN GLU- 107 - HD3 LYS+ 63 21.13 +/- 7.87 0.922% * 0.1217% (0.09 1.0 0.02 0.02) = 0.002% HN ARG+ 53 - HB2 GLU- 75 18.04 +/- 4.28 0.776% * 0.0743% (0.06 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HB2 GLU- 75 19.70 +/- 6.76 0.727% * 0.0238% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.94 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): 1 chemical-shift based assignment, quality = 0.3, support = 5.06, residual support = 24.0: HG13 ILE 100 - HD3 LYS+ 20 3.12 +/- 2.54 100.000% *100.0000% (0.30 5.06 23.99) = 100.000% kept Distance limit 5.49 A violated in 1 structures by 0.42 A, kept. Peak 2267 (1.04, 1.40, 29.97 ppm): 1 chemical-shift based assignment, quality = 0.366, support = 5.06, residual support = 24.0: HG13 ILE 100 - HD3 LYS+ 20 3.12 +/- 2.54 100.000% *100.0000% (0.37 5.06 23.99) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.42 A, kept. Peak 2268 (0.92, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2270 (8.99, 4.31, 70.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2271 (7.22, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2272 (7.21, 3.03, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.854, support = 4.98, residual support = 66.8: O HN TRP 51 - HB2 TRP 51 3.40 +/- 0.33 89.387% * 90.2472% (0.86 10.0 5.01 66.80) = 98.733% kept HH2 TRP 51 - HB2 TRP 51 7.08 +/- 0.18 10.613% * 9.7528% (0.59 1.0 3.14 66.80) = 1.267% kept Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 2273 (3.70, 3.70, 29.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2274 (3.70, 3.04, 29.47 ppm): 3 chemical-shift based assignments, quality = 0.41, support = 4.0, residual support = 19.0: HD2 PRO 52 - HB2 TRP 51 2.29 +/- 0.91 94.432% * 99.4668% (0.41 4.00 19.02) = 99.987% kept HA SER 27 - HB2 TRP 51 11.47 +/- 3.01 5.082% * 0.2106% (0.17 0.02 0.02) = 0.011% HA LYS+ 81 - HB2 TRP 51 23.14 +/- 4.86 0.486% * 0.3226% (0.27 0.02 0.02) = 0.002% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2275 (3.04, 3.70, 29.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2276 (2.89, 1.57, 29.33 ppm): 12 chemical-shift based assignments, quality = 0.251, support = 1.96, residual support = 64.7: O T HE3 LYS+ 81 - HD3 LYS+ 81 2.85 +/- 0.20 42.054% * 92.1011% (0.27 10.0 10.00 1.93 68.27) = 92.089% kept O T HE3 LYS+ 60 - HD3 LYS+ 60 2.68 +/- 0.28 49.769% * 6.6776% (0.02 10.0 10.00 2.26 22.75) = 7.902% kept HB3 ASN 57 - HD3 LYS+ 60 8.51 +/- 2.17 3.605% * 0.0280% (0.08 1.0 1.00 0.02 0.02) = 0.002% HB2 HIS+ 98 - HD3 LYS+ 32 11.60 +/- 2.66 2.454% * 0.0280% (0.08 1.0 1.00 0.02 0.02) = 0.002% T HE3 LYS+ 81 - HD3 LYS+ 32 22.66 +/- 5.57 0.158% * 0.3492% (0.10 1.0 10.00 0.02 0.02) = 0.001% T HE3 LYS+ 60 - HD3 LYS+ 32 17.76 +/- 4.97 0.604% * 0.0888% (0.03 1.0 10.00 0.02 0.02) = 0.001% T HE3 LYS+ 60 - HD3 LYS+ 81 21.57 +/- 3.44 0.144% * 0.2343% (0.07 1.0 10.00 0.02 0.02) = 0.001% T HE3 LYS+ 81 - HD3 LYS+ 60 21.85 +/- 3.69 0.128% * 0.2625% (0.08 1.0 10.00 0.02 0.02) = 0.001% HB3 ASN 57 - HD3 LYS+ 32 21.51 +/- 6.00 0.372% * 0.0372% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 81 22.68 +/- 3.82 0.175% * 0.0739% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 57 - HD3 LYS+ 81 25.88 +/- 5.41 0.113% * 0.0982% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 60 16.36 +/- 3.86 0.425% * 0.0211% (0.06 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 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): 4 chemical-shift based assignments, quality = 0.41, support = 3.75, residual support = 30.2: O HN GLU- 50 - HB3 GLU- 50 3.86 +/- 0.23 85.031% * 99.3374% (0.41 10.0 3.75 30.16) = 99.960% kept HN ALA 103 - HB3 GLU- 50 14.60 +/- 5.85 8.948% * 0.2411% (1.00 1.0 0.02 0.02) = 0.026% HN LYS+ 108 - HB3 GLU- 50 20.37 +/- 6.95 2.663% * 0.2368% (0.98 1.0 0.02 0.02) = 0.007% HN GLY 71 - HB3 GLU- 50 14.48 +/- 3.30 3.357% * 0.1847% (0.76 1.0 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2283 (8.23, 2.04, 29.25 ppm): 14 chemical-shift based assignments, quality = 0.548, support = 5.32, residual support = 34.1: O HN GLU- 45 - HB2 GLU- 45 2.86 +/- 0.45 33.734% * 40.8174% (0.52 10.0 5.55 35.95) = 48.300% kept O HN GLU- 45 - HB3 GLU- 45 3.02 +/- 0.59 30.142% * 41.9031% (0.54 10.0 5.55 35.95) = 44.306% kept HN SER 49 - HB3 GLU- 45 5.41 +/- 1.89 14.137% * 7.9717% (0.81 1.0 2.50 11.30) = 3.953% kept HN SER 49 - HB2 GLU- 45 5.77 +/- 2.17 11.894% * 7.8837% (0.79 1.0 2.54 11.30) = 3.289% kept HN LEU 67 - HB2 GLU- 45 9.45 +/- 3.15 4.262% * 0.9417% (0.59 1.0 0.41 0.46) = 0.141% kept HN LEU 67 - HB3 GLU- 45 9.21 +/- 2.93 2.894% * 0.0475% (0.61 1.0 0.02 0.46) = 0.005% HN GLY 58 - HB3 GLU- 45 13.68 +/- 2.82 0.578% * 0.0553% (0.71 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB2 GLU- 45 13.92 +/- 2.89 0.473% * 0.0539% (0.69 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 GLU- 45 17.68 +/- 4.90 0.396% * 0.0577% (0.74 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB2 GLU- 45 17.67 +/- 4.74 0.373% * 0.0562% (0.72 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 GLU- 45 17.13 +/- 4.62 0.392% * 0.0475% (0.61 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 GLU- 45 15.93 +/- 3.35 0.227% * 0.0599% (0.77 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB2 GLU- 45 16.20 +/- 3.31 0.225% * 0.0584% (0.75 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 GLU- 45 17.69 +/- 4.43 0.274% * 0.0462% (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 2284 (7.32, 1.46, 29.21 ppm): 7 chemical-shift based assignments, quality = 0.0186, support = 0.02, residual support = 0.02: HN ARG+ 84 - HD3 LYS+ 108 23.63 +/- 8.15 15.113% * 19.4603% (0.02 0.02 0.02) = 20.691% kept QD PHE 34 - HD3 LYS+ 108 19.58 +/- 5.14 15.020% * 19.0749% (0.02 0.02 0.02) = 20.158% kept HZ2 TRP 51 - HD3 LYS+ 108 19.50 +/- 8.18 20.197% * 11.8032% (0.01 0.02 0.02) = 16.772% kept HN VAL 47 - HD3 LYS+ 108 21.56 +/- 6.35 10.353% * 19.4171% (0.02 0.02 0.02) = 14.143% kept QE PHE 34 - HD3 LYS+ 108 19.22 +/- 5.26 15.803% * 11.8032% (0.01 0.02 0.02) = 13.123% kept HZ PHE 34 - HD3 LYS+ 108 21.67 +/- 6.06 11.370% * 11.8032% (0.01 0.02 0.02) = 9.442% kept HN ILE 48 - HD3 LYS+ 108 21.74 +/- 6.77 12.143% * 6.6381% (0.01 0.02 0.02) = 5.671% kept Distance limit 5.50 A violated in 18 structures by 6.53 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): 8 chemical-shift based assignments, quality = 0.741, support = 2.19, residual support = 30.2: O HA GLU- 50 - HB3 GLU- 50 2.49 +/- 0.22 91.272% * 99.3414% (0.74 10.0 2.19 30.16) = 99.990% kept HA ILE 101 - HB3 GLU- 50 13.26 +/- 4.15 2.056% * 0.1098% (0.82 1.0 0.02 0.02) = 0.002% HA ALA 103 - HB3 GLU- 50 15.43 +/- 6.04 1.887% * 0.1069% (0.80 1.0 0.02 0.02) = 0.002% HA PRO 86 - HB3 GLU- 50 16.43 +/- 6.85 1.638% * 0.1105% (0.82 1.0 0.02 0.15) = 0.002% HA ILE 100 - HB3 GLU- 50 13.22 +/- 2.93 1.071% * 0.1105% (0.82 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HB3 GLU- 50 14.39 +/- 3.31 0.837% * 0.1086% (0.81 1.0 0.02 0.02) = 0.001% HA VAL 99 - HB3 GLU- 50 14.46 +/- 2.86 0.848% * 0.0847% (0.63 1.0 0.02 0.02) = 0.001% HA ASN 76 - HB3 GLU- 50 18.29 +/- 3.39 0.391% * 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 5 chemical-shift based assignments, quality = 0.325, support = 1.31, residual support = 43.0: O T HE3 LYS+ 72 - HD3 LYS+ 72 2.57 +/- 0.21 96.927% * 98.9299% (0.32 10.0 10.00 1.31 42.95) = 99.995% kept T HE3 LYS+ 108 - HD3 LYS+ 72 25.72 +/- 7.11 0.417% * 0.9697% (0.32 1.0 10.00 0.02 0.02) = 0.004% HB3 HIS+ 98 - HD3 LYS+ 72 13.25 +/- 2.46 1.742% * 0.0539% (0.18 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 35 - HD3 LYS+ 72 14.46 +/- 2.43 0.731% * 0.0180% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HD3 LYS+ 72 22.44 +/- 2.83 0.184% * 0.0285% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 2 chemical-shift based assignments, quality = 0.674, support = 3.35, residual support = 8.63: HG3 GLU- 45 - HB2 GLU- 50 6.18 +/- 2.57 47.564% * 58.9434% (0.77 3.36 8.63) = 56.565% kept HG2 GLU- 45 - HB2 GLU- 50 6.04 +/- 2.77 52.436% * 41.0566% (0.54 3.34 8.63) = 43.435% kept Distance limit 5.50 A violated in 4 structures by 0.85 A, kept. Peak 2316 (2.45, 2.04, 29.30 ppm): 6 chemical-shift based assignments, quality = 0.63, support = 2.86, residual support = 36.0: O HG3 GLU- 45 - HB3 GLU- 45 2.77 +/- 0.30 23.859% * 37.0977% (0.81 10.0 3.23 35.95) = 35.944% kept O HG2 GLU- 45 - HB3 GLU- 45 2.69 +/- 0.26 25.399% * 21.7632% (0.47 10.0 3.23 35.95) = 22.447% kept O HG3 GLU- 45 - HB2 GLU- 45 2.72 +/- 0.22 23.860% * 22.0392% (0.71 10.0 1.35 35.95) = 21.355% kept O HG2 GLU- 45 - HB2 GLU- 45 2.67 +/- 0.30 26.131% * 19.0863% (0.41 10.0 3.36 35.95) = 20.254% kept HB VAL 40 - HB3 GLU- 45 11.21 +/- 1.32 0.381% * 0.0072% (0.16 1.0 0.02 0.02) = 0.000% HB VAL 40 - HB2 GLU- 45 11.02 +/- 1.14 0.370% * 0.0064% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2317 (2.38, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2320 (2.22, 2.23, 29.34 ppm): 1 diagonal assignment: HB2 GLU- 50 - HB2 GLU- 50 (0.75) kept Peak 2325 (2.05, 2.23, 29.30 ppm): 9 chemical-shift based assignments, quality = 0.594, support = 3.75, residual support = 7.59: HB2 GLU- 45 - HB2 GLU- 50 5.80 +/- 3.20 25.040% * 46.9113% (0.75 1.00 3.69 8.63) = 53.342% kept HB3 GLU- 45 - HB2 GLU- 50 5.76 +/- 3.03 24.002% * 30.9668% (0.37 1.00 4.90 8.63) = 33.753% kept HG3 PRO 86 - HB2 GLU- 50 15.04 +/- 7.34 13.733% * 11.5511% (0.74 1.00 0.92 0.15) = 7.204% kept HG3 ARG+ 53 - HB2 GLU- 50 8.36 +/- 2.79 18.799% * 5.3438% (0.29 1.00 1.10 1.41) = 4.562% kept HB2 LYS+ 44 - HB2 GLU- 50 8.32 +/- 2.70 7.237% * 3.0445% (0.21 1.00 0.84 0.02) = 1.001% kept T HB3 GLU- 107 - HB2 GLU- 50 19.53 +/- 6.43 0.704% * 1.6792% (0.49 10.00 0.02 0.02) = 0.054% HB VAL 62 - HB2 GLU- 50 14.32 +/- 5.32 4.375% * 0.2505% (0.74 1.00 0.02 0.02) = 0.050% HB3 GLU- 75 - HB2 GLU- 50 14.37 +/- 3.46 2.955% * 0.1805% (0.53 1.00 0.02 0.02) = 0.024% HB3 PRO 31 - HB2 GLU- 50 12.50 +/- 2.58 3.154% * 0.0722% (0.21 1.00 0.02 0.02) = 0.010% Distance limit 4.73 A violated in 0 structures by 0.06 A, kept. Peak 2337 (1.82, 1.81, 29.24 ppm): 1 diagonal assignment: HD3 LYS+ 72 - HD3 LYS+ 72 (0.32) kept Peak 2340 (1.75, 2.38, 29.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2356 (1.67, 1.67, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2387 (1.51, 1.81, 29.24 ppm): 7 chemical-shift based assignments, quality = 0.334, support = 2.81, residual support = 43.0: O HG3 LYS+ 72 - HD3 LYS+ 72 2.78 +/- 0.26 53.361% * 51.4320% (0.34 10.0 2.72 42.95) = 59.813% kept O HB2 LYS+ 72 - HD3 LYS+ 72 3.22 +/- 0.42 38.066% * 48.4368% (0.32 10.0 2.96 42.95) = 40.184% kept QG2 VAL 80 - HD3 LYS+ 72 10.65 +/- 3.16 3.787% * 0.0216% (0.14 1.0 0.02 0.02) = 0.002% HG LEU 43 - HD3 LYS+ 72 13.36 +/- 2.39 0.857% * 0.0496% (0.33 1.0 0.02 0.02) = 0.001% QB ALA 70 - HD3 LYS+ 72 7.88 +/- 1.39 3.453% * 0.0081% (0.05 1.0 0.02 1.63) = 0.001% HD3 LYS+ 108 - HD3 LYS+ 72 24.73 +/- 6.58 0.270% * 0.0438% (0.29 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HD3 LYS+ 72 18.81 +/- 2.56 0.206% * 0.0081% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2391 (1.46, 1.67, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 20 chemical-shift based assignments, quality = 0.706, support = 6.22, residual support = 132.6: O QG2 ILE 48 - HG12 ILE 48 2.82 +/- 0.42 28.068% * 53.8145% (0.78 10.0 5.85 133.42) = 50.587% kept O QG2 ILE 48 - HG13 ILE 48 2.62 +/- 0.36 33.657% * 43.2412% (0.63 10.0 6.68 133.42) = 48.741% kept HG LEU 67 - HG12 ILE 48 9.15 +/- 4.21 7.794% * 1.3555% (0.87 1.0 0.45 12.60) = 0.354% kept HG LEU 67 - HG13 ILE 48 9.03 +/- 4.34 8.189% * 1.0711% (0.70 1.0 0.45 12.60) = 0.294% kept HG LEU 74 - HG13 ILE 48 11.51 +/- 3.78 3.804% * 0.0282% (0.41 1.0 0.02 0.02) = 0.004% QG2 ILE 101 - HG13 ILE 48 11.61 +/- 4.43 2.104% * 0.0472% (0.68 1.0 0.02 0.02) = 0.003% QG2 VAL 94 - HG12 ILE 48 10.46 +/- 3.42 2.819% * 0.0302% (0.44 1.0 0.02 0.02) = 0.003% QG2 ILE 101 - HG12 ILE 48 11.68 +/- 4.11 1.232% * 0.0587% (0.85 1.0 0.02 0.02) = 0.002% HG2 PRO 59 - HG12 ILE 48 13.13 +/- 4.30 1.179% * 0.0608% (0.88 1.0 0.02 0.02) = 0.002% HG LEU 74 - HG12 ILE 48 11.54 +/- 3.93 1.550% * 0.0351% (0.51 1.0 0.02 0.02) = 0.002% QG2 VAL 94 - HG13 ILE 48 10.31 +/- 3.19 2.129% * 0.0243% (0.35 1.0 0.02 0.02) = 0.002% HG2 PRO 59 - HG13 ILE 48 13.51 +/- 4.32 0.977% * 0.0489% (0.71 1.0 0.02 0.02) = 0.002% QD1 ILE 68 - HG13 ILE 48 8.79 +/- 2.10 2.050% * 0.0111% (0.16 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HG12 ILE 48 8.76 +/- 2.11 1.533% * 0.0138% (0.20 1.0 0.02 0.02) = 0.001% QD1 ILE 19 - HG12 ILE 48 10.97 +/- 1.72 0.573% * 0.0351% (0.51 1.0 0.02 0.02) = 0.001% QD1 ILE 19 - HG13 ILE 48 10.95 +/- 1.72 0.625% * 0.0282% (0.41 1.0 0.02 0.02) = 0.001% HG12 ILE 19 - HG12 ILE 48 12.50 +/- 2.05 0.396% * 0.0278% (0.40 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HG12 ILE 48 12.29 +/- 1.99 0.426% * 0.0255% (0.37 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HG13 ILE 48 12.41 +/- 2.17 0.476% * 0.0223% (0.32 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 48 12.33 +/- 2.00 0.419% * 0.0205% (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 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 = 0.501, support = 4.07, residual support = 36.1: QE PHE 34 - HD3 LYS+ 32 3.93 +/- 1.65 29.294% * 41.5909% (0.54 3.99 36.16) = 56.725% kept HZ PHE 34 - HD3 LYS+ 32 5.20 +/- 1.74 15.503% * 44.7756% (0.54 4.30 36.16) = 32.319% kept QD PHE 34 - HD3 LYS+ 32 4.74 +/- 1.54 18.175% * 12.6980% (0.17 3.94 36.16) = 10.745% kept HE22 GLN 102 - HD3 LYS+ 32 15.92 +/- 6.46 13.840% * 0.2085% (0.54 0.02 0.02) = 0.134% kept HZ PHE 34 - HD3 LYS+ 60 16.13 +/- 5.67 5.836% * 0.0656% (0.17 0.02 0.02) = 0.018% QE PHE 34 - HD3 LYS+ 60 14.46 +/- 4.93 5.617% * 0.0656% (0.17 0.02 0.02) = 0.017% HE ARG+ 53 - HD3 LYS+ 32 19.65 +/- 5.46 1.583% * 0.1793% (0.47 0.02 0.02) = 0.013% HE ARG+ 53 - HD3 LYS+ 60 11.09 +/- 2.71 2.893% * 0.0564% (0.15 0.02 0.02) = 0.008% HZ2 TRP 51 - HD3 LYS+ 32 16.09 +/- 3.74 0.668% * 0.2085% (0.54 0.02 0.02) = 0.006% HE22 GLN 102 - HD3 LYS+ 60 15.04 +/- 6.18 1.896% * 0.0656% (0.17 0.02 0.02) = 0.006% HZ2 TRP 51 - HD3 LYS+ 60 12.05 +/- 3.04 1.711% * 0.0656% (0.17 0.02 0.02) = 0.005% QD PHE 34 - HD3 LYS+ 60 15.47 +/- 4.68 2.984% * 0.0203% (0.05 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 2434 (4.52, 1.58, 28.84 ppm): 12 chemical-shift based assignments, quality = 0.417, support = 0.46, residual support = 1.92: HA LYS+ 55 - HD3 LYS+ 60 6.38 +/- 3.13 31.560% * 80.5020% (0.42 0.48 2.01) = 95.275% kept HB THR 46 - HD3 LYS+ 60 11.10 +/- 3.67 13.749% * 3.3423% (0.42 0.02 0.02) = 1.723% kept HB THR 46 - HD3 LYS+ 32 12.90 +/- 4.77 11.301% * 1.7717% (0.22 0.02 0.02) = 0.751% kept HA SER 77 - HD3 LYS+ 60 15.93 +/- 7.00 13.759% * 1.4365% (0.18 0.02 0.02) = 0.741% kept HA LYS+ 78 - HD3 LYS+ 60 17.67 +/- 6.27 2.653% * 4.6336% (0.59 0.02 0.02) = 0.461% kept HA LYS+ 55 - HD3 LYS+ 32 18.78 +/- 5.37 4.832% * 1.7717% (0.22 0.02 0.02) = 0.321% kept HA LEU 17 - HD3 LYS+ 60 16.22 +/- 5.42 6.216% * 1.1503% (0.15 0.02 0.02) = 0.268% kept HA LEU 17 - HD3 LYS+ 32 10.06 +/- 3.34 11.588% * 0.6097% (0.08 0.02 0.56) = 0.265% kept HA LYS+ 78 - HD3 LYS+ 32 19.58 +/- 4.62 0.983% * 2.4562% (0.31 0.02 0.02) = 0.091% HA THR 79 - HD3 LYS+ 60 18.38 +/- 4.94 1.530% * 1.0225% (0.13 0.02 0.02) = 0.059% HA SER 77 - HD3 LYS+ 32 18.31 +/- 4.02 1.047% * 0.7615% (0.10 0.02 0.02) = 0.030% HA THR 79 - HD3 LYS+ 32 20.58 +/- 4.53 0.783% * 0.5420% (0.07 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.14 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): 4 chemical-shift based assignments, quality = 0.0999, support = 2.92, residual support = 18.9: O HN THR 106 - HB THR 106 2.59 +/- 0.48 97.381% * 99.7263% (0.10 10.0 2.92 18.91) = 99.998% kept HN ASP- 28 - HB THR 106 19.91 +/- 5.31 0.637% * 0.0931% (0.09 1.0 0.02 0.02) = 0.001% HN ASN 89 - HB THR 106 25.45 +/- 6.58 0.329% * 0.1518% (0.15 1.0 0.02 0.02) = 0.001% HN ALA 91 - HB THR 106 25.47 +/- 6.61 1.653% * 0.0288% (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 2442 (7.87, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.366, support = 4.22, residual support = 20.6: O HN THR 38 - HB THR 38 2.53 +/- 0.34 95.803% * 99.7423% (0.37 10.0 4.22 20.62) = 99.996% kept HN LYS+ 44 - HB THR 38 10.10 +/- 1.21 2.338% * 0.0790% (0.29 1.0 0.02 0.02) = 0.002% HN LEU 90 - HB THR 38 17.59 +/- 5.01 1.295% * 0.0997% (0.37 1.0 0.02 0.02) = 0.001% HD22 ASN 89 - HB THR 38 19.87 +/- 4.99 0.564% * 0.0790% (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 2445 (4.36, 1.57, 28.63 ppm): 10 chemical-shift based assignments, quality = 0.197, support = 3.13, residual support = 21.6: HA LYS+ 60 - HD3 LYS+ 60 3.71 +/- 0.55 50.043% * 54.9683% (0.21 3.06 22.75) = 82.694% kept HB THR 61 - HD3 LYS+ 60 6.99 +/- 1.26 13.408% * 41.2178% (0.13 3.61 16.82) = 16.614% kept HA ASN 57 - HD3 LYS+ 60 8.10 +/- 2.02 8.873% * 1.3205% (0.17 0.09 0.02) = 0.352% kept HA1 GLY 26 - HD3 LYS+ 60 14.81 +/- 4.25 7.432% * 0.5126% (0.30 0.02 0.02) = 0.115% kept HA THR 38 - HD3 LYS+ 60 18.74 +/- 5.75 6.664% * 0.4244% (0.25 0.02 0.02) = 0.085% HA2 GLY 26 - HD3 LYS+ 60 14.24 +/- 4.40 5.106% * 0.5443% (0.32 0.02 0.02) = 0.084% HA TRP 51 - HD3 LYS+ 60 10.99 +/- 2.85 3.967% * 0.1714% (0.10 0.02 0.02) = 0.020% HA SER 88 - HD3 LYS+ 60 19.37 +/- 8.54 1.754% * 0.3368% (0.20 0.02 0.02) = 0.018% HA VAL 94 - HD3 LYS+ 60 19.58 +/- 5.30 1.870% * 0.1894% (0.11 0.02 0.02) = 0.011% HA ALA 37 - HD3 LYS+ 60 20.95 +/- 5.57 0.884% * 0.3144% (0.18 0.02 0.02) = 0.008% Distance limit 5.36 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 = 2.26, residual support = 22.7: O HE3 LYS+ 60 - HD3 LYS+ 60 2.68 +/- 0.28 98.183% * 99.6522% (0.28 10.0 2.26 22.75) = 99.998% kept HB2 HIS+ 98 - HD3 LYS+ 60 16.36 +/- 3.86 0.804% * 0.1304% (0.36 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HD3 LYS+ 60 16.87 +/- 4.22 0.732% * 0.0896% (0.25 1.0 0.02 0.02) = 0.001% HE3 LYS+ 81 - HD3 LYS+ 60 21.85 +/- 3.69 0.280% * 0.1278% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.65 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): 20 chemical-shift based assignments, quality = 0.377, support = 2.39, residual support = 19.5: T HB3 MET 97 - HG13 ILE 68 6.66 +/- 2.67 11.171% * 28.7844% (0.18 10.00 1.31 0.71) = 38.873% kept HB2 LEU 67 - HG13 ILE 68 6.68 +/- 1.17 7.656% * 29.6367% (0.59 1.00 4.21 47.29) = 27.429% kept HB2 LEU 67 - HG12 ILE 68 6.69 +/- 0.93 7.612% * 13.7472% (0.34 1.00 3.43 47.29) = 12.651% kept HB ILE 100 - HG13 ILE 68 8.59 +/- 3.29 7.717% * 12.7654% (0.59 1.00 1.81 1.87) = 11.909% kept HB ILE 100 - HG12 ILE 68 9.19 +/- 2.96 5.075% * 4.6585% (0.34 1.00 1.16 1.87) = 2.858% kept HG12 ILE 101 - HG13 ILE 68 10.51 +/- 3.27 4.202% * 5.0841% (0.59 1.00 0.72 0.02) = 2.583% kept HB3 MET 97 - HG12 ILE 68 7.14 +/- 2.60 9.064% * 1.3054% (0.10 1.00 1.05 0.71) = 1.430% kept HG12 ILE 101 - HG12 ILE 68 11.00 +/- 3.21 5.741% * 0.9897% (0.34 1.00 0.25 0.02) = 0.687% kept HB3 LEU 17 - HG13 ILE 68 8.81 +/- 2.08 5.197% * 1.0518% (0.17 1.00 0.53 0.02) = 0.661% kept HB3 ARG+ 22 - HG12 ILE 68 10.55 +/- 3.23 4.286% * 0.9421% (0.13 1.00 0.62 0.30) = 0.488% kept HB3 ARG+ 22 - HG13 ILE 68 10.68 +/- 2.97 3.819% * 0.5322% (0.22 1.00 0.20 0.30) = 0.246% kept HG LEU 23 - HG12 ILE 68 12.15 +/- 3.50 5.115% * 0.0808% (0.34 1.00 0.02 0.02) = 0.050% HG3 LYS+ 78 - HG12 ILE 68 14.26 +/- 4.65 4.286% * 0.0647% (0.27 1.00 0.02 0.02) = 0.034% HG3 LYS+ 78 - HG13 ILE 68 14.29 +/- 4.36 2.327% * 0.1138% (0.48 1.00 0.02 0.02) = 0.032% HG LEU 23 - HG13 ILE 68 12.31 +/- 2.82 1.862% * 0.1421% (0.59 1.00 0.02 0.02) = 0.032% HD3 LYS+ 32 - HG13 ILE 68 8.96 +/- 1.86 4.018% * 0.0281% (0.12 1.00 0.02 0.02) = 0.014% HB3 LEU 17 - HG12 ILE 68 9.23 +/- 2.29 4.691% * 0.0225% (0.09 1.00 0.02 0.02) = 0.013% HD3 LYS+ 32 - HG12 ILE 68 9.06 +/- 2.01 4.414% * 0.0160% (0.07 1.00 0.02 0.02) = 0.009% HG3 ARG+ 84 - HG13 ILE 68 13.23 +/- 2.47 0.861% * 0.0219% (0.09 1.00 0.02 0.02) = 0.002% HG3 ARG+ 84 - HG12 ILE 68 13.12 +/- 2.41 0.887% * 0.0125% (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 2469 (1.57, 1.34, 28.44 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 2.78, residual support = 27.9: O HB ILE 19 - HG13 ILE 19 2.73 +/- 0.32 76.915% * 98.7000% (0.73 10.0 2.79 27.97) = 99.895% kept HB3 LYS+ 32 - HG13 ILE 19 7.73 +/- 1.94 9.519% * 0.7395% (0.35 1.0 0.31 0.02) = 0.093% HG LEU 17 - HG13 ILE 19 9.10 +/- 1.34 2.871% * 0.0985% (0.72 1.0 0.02 0.79) = 0.004% HG13 ILE 29 - HG13 ILE 19 9.78 +/- 2.10 4.995% * 0.0519% (0.38 1.0 0.02 0.02) = 0.003% HD3 LYS+ 60 - HG13 ILE 19 14.74 +/- 4.00 1.527% * 0.0967% (0.71 1.0 0.02 0.02) = 0.002% HG3 LYS+ 60 - HG13 ILE 19 14.57 +/- 3.34 0.904% * 0.0985% (0.72 1.0 0.02 0.02) = 0.001% HB3 LEU 90 - HG13 ILE 19 13.60 +/- 3.58 1.203% * 0.0638% (0.47 1.0 0.02 0.02) = 0.001% HD3 LYS+ 81 - HG13 ILE 19 19.14 +/- 2.34 0.313% * 0.0953% (0.70 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HG13 ILE 19 14.26 +/- 1.07 0.637% * 0.0406% (0.30 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HG13 ILE 19 12.65 +/- 1.73 1.116% * 0.0152% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2470 (1.50, 1.49, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2471 (1.46, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2472 (1.42, 4.04, 70.00 ppm): 9 chemical-shift based assignments, quality = 0.33, support = 2.76, residual support = 19.5: O T QG2 THR 38 - HB THR 38 2.16 +/- 0.01 82.834% * 49.8651% (0.33 10.0 10.00 2.76 20.62) = 91.165% kept T QB ALA 37 - HB THR 38 4.91 +/- 0.49 8.020% * 49.8651% (0.33 1.0 10.00 2.77 7.67) = 8.826% kept QB ALA 42 - HB THR 38 6.84 +/- 1.54 6.092% * 0.0460% (0.30 1.0 1.00 0.02 2.05) = 0.006% HD3 LYS+ 44 - HB THR 38 12.82 +/- 1.53 0.490% * 0.0563% (0.37 1.0 1.00 0.02 0.02) = 0.001% HG LEU 90 - HB THR 38 18.37 +/- 5.69 1.161% * 0.0236% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - HB THR 38 18.90 +/- 5.20 0.653% * 0.0280% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB THR 38 20.10 +/- 4.84 0.206% * 0.0417% (0.28 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB THR 38 14.27 +/- 2.55 0.430% * 0.0177% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB THR 38 23.96 +/- 5.28 0.114% * 0.0563% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2473 (1.42, 1.57, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.109, support = 2.57, residual support = 21.7: O HB3 LYS+ 60 - HD3 LYS+ 60 2.82 +/- 0.62 46.996% * 85.8436% (0.11 10.0 2.66 22.75) = 95.245% kept HG3 LYS+ 55 - HD3 LYS+ 60 6.31 +/- 3.28 19.832% * 7.2778% (0.17 1.0 1.08 2.01) = 3.408% kept QB ALA 42 - HD3 LYS+ 60 11.84 +/- 4.28 8.179% * 4.9590% (0.22 1.0 0.55 0.02) = 0.958% kept HD3 LYS+ 44 - HD3 LYS+ 60 13.79 +/- 4.96 11.831% * 1.1869% (0.24 1.0 0.12 0.02) = 0.332% kept QG2 THR 38 - HD3 LYS+ 60 14.85 +/- 4.99 11.795% * 0.1928% (0.24 1.0 0.02 0.02) = 0.054% QB ALA 37 - HD3 LYS+ 60 18.10 +/- 4.60 0.480% * 0.1928% (0.24 1.0 0.02 0.02) = 0.002% HG3 LYS+ 108 - HD3 LYS+ 60 20.89 +/- 8.44 0.322% * 0.1975% (0.24 1.0 0.02 0.02) = 0.002% HD3 LYS+ 20 - HD3 LYS+ 60 14.92 +/- 3.66 0.419% * 0.0784% (0.10 1.0 0.02 0.02) = 0.001% HG LEU 90 - HD3 LYS+ 60 20.64 +/- 6.03 0.147% * 0.0712% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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): 6 chemical-shift based assignments, quality = 0.26, support = 0.898, residual support = 17.0: HG3 PRO 59 - HD3 LYS+ 60 4.74 +/- 2.36 54.049% * 94.9946% (0.26 0.91 17.20) = 98.885% kept HB3 LYS+ 66 - HD3 LYS+ 60 10.24 +/- 3.86 26.518% * 1.2089% (0.15 0.02 4.37) = 0.617% kept QG2 THR 106 - HD3 LYS+ 60 17.22 +/- 6.42 13.868% * 1.5506% (0.19 0.02 0.02) = 0.414% kept HB2 LEU 74 - HD3 LYS+ 60 14.92 +/- 4.08 2.067% * 1.2951% (0.16 0.02 0.11) = 0.052% HG3 LYS+ 32 - HD3 LYS+ 60 17.51 +/- 4.80 1.939% * 0.4754% (0.06 0.02 0.02) = 0.018% QB ALA 33 - HD3 LYS+ 60 16.97 +/- 4.19 1.559% * 0.4754% (0.06 0.02 0.02) = 0.014% Distance limit 5.24 A violated in 0 structures by 0.03 A, kept. Peak 2478 (0.93, 1.58, 28.57 ppm): 10 chemical-shift based assignments, quality = 0.0985, support = 0.407, residual support = 0.265: QG2 VAL 62 - HD3 LYS+ 60 8.86 +/- 0.95 18.841% * 37.9311% (0.11 0.52 0.29) = 51.171% kept QG2 ILE 29 - HD3 LYS+ 60 10.26 +/- 2.28 13.632% * 19.4973% (0.10 0.30 0.02) = 19.030% kept HG3 LYS+ 63 - HD3 LYS+ 60 10.16 +/- 1.81 13.205% * 19.1114% (0.08 0.35 0.61) = 18.069% kept QG2 VAL 99 - HD3 LYS+ 60 14.07 +/- 3.85 6.293% * 15.5871% (0.09 0.25 0.02) = 7.023% kept QG1 VAL 105 - HD3 LYS+ 60 15.29 +/- 6.19 10.909% * 1.8016% (0.13 0.02 0.02) = 1.407% kept QD1 LEU 17 - HD3 LYS+ 60 15.15 +/- 5.47 8.423% * 1.8056% (0.13 0.02 0.02) = 1.089% kept HG12 ILE 68 - HD3 LYS+ 60 13.52 +/- 3.90 9.230% * 1.3111% (0.10 0.02 0.02) = 0.866% kept HG12 ILE 29 - HD3 LYS+ 60 12.85 +/- 2.56 6.986% * 1.5082% (0.11 0.02 0.02) = 0.754% kept QG2 VAL 73 - HD3 LYS+ 60 14.49 +/- 3.57 5.353% * 1.1680% (0.09 0.02 0.02) = 0.448% kept HG13 ILE 68 - HD3 LYS+ 60 13.75 +/- 3.58 7.129% * 0.2786% (0.02 0.02 0.02) = 0.142% kept Distance limit 5.50 A violated in 10 structures by 1.44 A, kept. Not enough quality. Peak unassigned. Peak 2479 (0.91, 4.04, 70.01 ppm): 11 chemical-shift based assignments, quality = 0.368, support = 0.754, residual support = 0.439: QG1 VAL 40 - HB THR 38 4.98 +/- 1.56 33.711% * 14.8538% (0.13 1.18 0.94) = 36.800% kept HG13 ILE 68 - HB THR 38 9.61 +/- 2.59 9.020% * 31.9427% (0.53 0.63 0.02) = 21.174% kept QD1 LEU 67 - HB THR 38 10.95 +/- 3.01 12.548% * 22.2237% (0.52 0.44 0.25) = 20.494% kept QG2 VAL 87 - HB THR 38 15.90 +/- 5.06 10.557% * 23.5204% (0.52 0.47 0.21) = 18.248% kept QD1 LEU 17 - HB THR 38 11.19 +/- 3.48 7.942% * 3.4272% (0.08 0.44 0.02) = 2.000% kept QG1 VAL 47 - HB THR 38 13.50 +/- 3.35 7.413% * 0.9731% (0.51 0.02 0.02) = 0.530% kept QG2 VAL 73 - HB THR 38 13.15 +/- 3.83 9.337% * 0.6116% (0.32 0.02 0.02) = 0.420% kept QG2 VAL 47 - HB THR 38 13.46 +/- 2.96 4.912% * 0.3112% (0.16 0.02 0.02) = 0.112% kept QG2 VAL 99 - HB THR 38 13.02 +/- 2.44 2.070% * 0.5709% (0.30 0.02 0.02) = 0.087% QG1 VAL 80 - HB THR 38 16.86 +/- 3.79 1.583% * 0.6116% (0.32 0.02 0.02) = 0.071% QG2 VAL 105 - HB THR 38 18.49 +/- 4.39 0.907% * 0.9538% (0.50 0.02 0.02) = 0.064% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2480 (0.77, 1.78, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2481 (0.70, 1.58, 28.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2482 (0.62, 1.58, 28.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2483 (9.31, 1.62, 28.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2485 (4.99, 1.38, 28.44 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 1.93, residual support = 10.9: HA ILE 68 - HG13 ILE 19 4.12 +/- 1.89 73.062% * 99.3217% (0.54 1.93 10.82) = 99.749% kept HA PHE 34 - HG13 ILE 19 7.52 +/- 1.38 26.938% * 0.6783% (0.35 0.02 32.38) = 0.251% 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 = 0.402, support = 2.92, residual support = 42.8: O HA ILE 68 - HG13 ILE 68 2.77 +/- 0.57 45.415% * 49.7474% (0.41 10.0 3.06 42.76) = 52.890% kept O HA ILE 68 - HG12 ILE 68 2.84 +/- 0.60 42.108% * 47.2621% (0.39 10.0 2.77 42.76) = 46.589% kept HA ILE 68 - QD1 LEU 67 5.33 +/- 0.84 7.572% * 2.9286% (0.19 1.0 2.59 47.29) = 0.519% kept HA PHE 34 - HG13 ILE 68 9.23 +/- 1.81 1.365% * 0.0257% (0.21 1.0 0.02 0.02) = 0.001% HA PHE 34 - HG12 ILE 68 9.52 +/- 1.70 1.214% * 0.0244% (0.20 1.0 0.02 0.02) = 0.001% HA PHE 34 - QD1 LEU 67 10.89 +/- 2.46 2.326% * 0.0117% (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 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): 5 chemical-shift based assignments, quality = 0.521, support = 1.36, residual support = 5.52: T HD3 LYS+ 55 - HG12 ILE 19 15.74 +/- 4.40 16.915% * 88.7735% (0.68 10.00 0.70 1.43) = 65.776% kept HB3 MET 97 - HG12 ILE 19 3.80 +/- 2.12 72.681% * 10.7317% (0.22 1.00 2.64 13.40) = 34.167% kept HB3 LYS+ 81 - HG12 ILE 19 18.73 +/- 1.97 1.846% * 0.2871% (0.77 1.00 0.02 0.02) = 0.023% HB3 ARG+ 22 - HG12 ILE 19 10.12 +/- 1.70 6.024% * 0.0652% (0.17 1.00 0.02 0.02) = 0.017% HG3 ARG+ 84 - HG12 ILE 19 15.56 +/- 2.51 2.535% * 0.1426% (0.38 1.00 0.02 0.02) = 0.016% Distance limit 5.02 A violated in 2 structures by 0.24 A, kept. Peak 2497 (1.38, 0.92, 28.42 ppm): 36 chemical-shift based assignments, quality = 0.369, support = 2.0, residual support = 8.26: HB2 LYS+ 20 - HG13 ILE 68 6.24 +/- 2.41 6.389% * 13.3168% (0.56 1.50 8.74) = 20.876% kept HB2 LYS+ 20 - HG12 ILE 68 6.69 +/- 2.44 4.231% * 15.2742% (0.48 2.01 8.74) = 15.857% kept HD3 LYS+ 20 - HG12 ILE 68 7.84 +/- 3.11 3.657% * 15.3159% (0.37 2.58 8.74) = 13.742% kept HG13 ILE 19 - HG13 ILE 68 4.10 +/- 2.22 10.786% * 4.6785% (0.10 2.95 10.82) = 12.382% kept HD3 LYS+ 20 - HG13 ILE 68 7.49 +/- 3.07 2.910% * 13.6006% (0.44 1.97 8.74) = 9.712% kept HB3 LYS+ 20 - HG13 ILE 68 6.74 +/- 2.34 2.063% * 13.3085% (0.44 1.93 8.74) = 6.738% kept HB3 LYS+ 20 - HG12 ILE 68 7.11 +/- 2.47 2.285% * 9.5894% (0.37 1.62 8.74) = 5.377% kept HG13 ILE 19 - HG12 ILE 68 4.61 +/- 1.99 5.121% * 4.2644% (0.09 3.14 10.82) = 5.359% kept HB2 LYS+ 20 - QD1 LEU 67 7.43 +/- 3.24 6.179% * 2.3630% (0.16 0.94 0.37) = 3.583% kept HD3 LYS+ 20 - QD1 LEU 67 8.03 +/- 3.56 4.641% * 1.5121% (0.12 0.77 0.37) = 1.722% kept HB3 LYS+ 20 - QD1 LEU 67 7.82 +/- 3.27 4.118% * 1.0428% (0.12 0.53 0.37) = 1.054% kept QG2 THR 38 - HG13 ILE 68 6.93 +/- 2.23 4.241% * 0.6673% (0.13 0.33 0.02) = 0.694% kept QB ALA 42 - HG13 ILE 68 5.92 +/- 1.59 3.840% * 0.6653% (0.16 0.26 0.02) = 0.627% kept QG2 THR 39 - QD1 LEU 67 7.64 +/- 2.94 3.932% * 0.5359% (0.15 0.22 0.02) = 0.517% kept HG13 ILE 19 - QD1 LEU 67 6.28 +/- 1.54 2.424% * 0.8337% (0.03 1.85 0.39) = 0.496% kept QG2 THR 39 - HG13 ILE 68 6.84 +/- 1.60 1.975% * 0.7131% (0.54 0.08 0.02) = 0.346% kept QG2 THR 38 - QD1 LEU 67 8.40 +/- 2.30 1.645% * 0.5285% (0.04 0.92 0.25) = 0.213% kept QB ALA 42 - QD1 LEU 67 6.42 +/- 2.30 5.243% * 0.1348% (0.05 0.19 0.02) = 0.173% kept QG2 THR 39 - HG12 ILE 68 6.71 +/- 1.97 3.171% * 0.1467% (0.46 0.02 0.02) = 0.114% kept HG2 LYS+ 78 - HG12 ILE 68 14.98 +/- 5.03 3.566% * 0.1242% (0.39 0.02 0.02) = 0.109% kept HG3 ARG+ 22 - HG12 ILE 68 11.19 +/- 3.22 0.709% * 0.4845% (0.10 0.32 0.30) = 0.084% HG2 LYS+ 78 - HG13 ILE 68 15.02 +/- 4.74 1.452% * 0.1448% (0.46 0.02 0.02) = 0.052% QB ALA 37 - HG13 ILE 68 10.39 +/- 2.07 0.615% * 0.3352% (0.13 0.17 0.02) = 0.051% QB ALA 42 - HG12 ILE 68 5.66 +/- 1.55 4.420% * 0.0431% (0.14 0.02 0.02) = 0.047% QG2 THR 38 - HG12 ILE 68 6.98 +/- 2.20 3.829% * 0.0345% (0.11 0.02 0.02) = 0.032% HG3 ARG+ 22 - HG13 ILE 68 11.21 +/- 2.97 1.473% * 0.0358% (0.11 0.02 0.30) = 0.013% QB ALA 91 - HG12 ILE 68 9.68 +/- 2.66 0.475% * 0.0529% (0.17 0.02 0.02) = 0.006% QB ALA 91 - HG13 ILE 68 9.66 +/- 2.47 0.393% * 0.0617% (0.19 0.02 0.02) = 0.006% QB ALA 37 - HG12 ILE 68 10.57 +/- 2.02 0.525% * 0.0345% (0.11 0.02 0.02) = 0.004% HG3 ARG+ 22 - QD1 LEU 67 10.64 +/- 3.04 1.732% * 0.0102% (0.03 0.02 0.02) = 0.004% HG2 LYS+ 78 - QD1 LEU 67 12.44 +/- 3.97 0.328% * 0.0412% (0.13 0.02 0.02) = 0.003% QB ALA 91 - QD1 LEU 67 9.33 +/- 2.41 0.544% * 0.0176% (0.06 0.02 0.02) = 0.002% QB ALA 37 - QD1 LEU 67 10.52 +/- 2.40 0.685% * 0.0115% (0.04 0.02 0.02) = 0.002% HG3 LYS+ 81 - HG12 ILE 68 17.48 +/- 4.13 0.109% * 0.0307% (0.10 0.02 0.02) = 0.001% HG3 LYS+ 81 - HG13 ILE 68 17.63 +/- 3.60 0.086% * 0.0358% (0.11 0.02 0.02) = 0.001% HG3 LYS+ 81 - QD1 LEU 67 14.48 +/- 3.87 0.205% * 0.0102% (0.03 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2498 (0.91, 1.39, 28.32 ppm): 11 chemical-shift based assignments, quality = 0.245, support = 2.55, residual support = 7.86: HG13 ILE 68 - HG13 ILE 19 4.10 +/- 2.22 41.339% * 47.3024% (0.25 2.95 10.82) = 71.591% kept QD1 LEU 67 - HG13 ILE 19 6.28 +/- 1.54 21.032% * 27.3206% (0.23 1.85 0.39) = 21.037% kept QG2 VAL 99 - HG13 ILE 19 7.78 +/- 1.61 12.003% * 10.8363% (0.25 0.68 0.51) = 4.762% kept QG2 VAL 73 - HG13 ILE 19 9.16 +/- 2.30 5.329% * 10.7905% (0.26 0.65 0.02) = 2.105% kept QD1 LEU 17 - HG13 ILE 19 8.64 +/- 1.29 5.670% * 1.1687% (0.11 0.17 0.79) = 0.243% kept QG1 VAL 47 - HG13 ILE 19 10.48 +/- 2.79 3.372% * 1.7296% (0.21 0.13 0.02) = 0.214% kept QG2 VAL 87 - HG13 ILE 19 14.01 +/- 1.83 1.199% * 0.3084% (0.24 0.02 0.02) = 0.014% QG2 VAL 105 - HG13 ILE 19 15.47 +/- 2.63 1.261% * 0.2536% (0.20 0.02 0.02) = 0.012% HG12 ILE 29 - HG13 ILE 19 9.15 +/- 1.90 5.823% * 0.0500% (0.04 0.02 0.02) = 0.011% QG1 VAL 80 - HG13 ILE 19 13.44 +/- 2.44 1.592% * 0.1140% (0.09 0.02 0.02) = 0.007% QG1 VAL 105 - HG13 ILE 19 15.41 +/- 2.70 1.380% * 0.1259% (0.10 0.02 0.02) = 0.006% Distance limit 4.38 A violated in 1 structures by 0.15 A, kept. Peak 2499 (0.92, 0.92, 28.38 ppm): 3 diagonal assignments: HG13 ILE 68 - HG13 ILE 68 (0.26) kept HG12 ILE 68 - HG12 ILE 68 (0.14) kept QD1 LEU 67 - QD1 LEU 67 (0.09) kept Peak 2500 (0.73, 0.92, 28.40 ppm): 21 chemical-shift based assignments, quality = 0.509, support = 4.41, residual support = 42.6: O QD1 ILE 68 - HG13 ILE 68 2.15 +/- 0.01 27.568% * 51.7678% (0.57 10.0 4.86 42.76) = 55.636% kept O QD1 ILE 68 - HG12 ILE 68 2.14 +/- 0.02 27.586% * 40.0656% (0.44 10.0 3.89 42.76) = 43.087% kept HG LEU 74 - QD1 LEU 67 5.91 +/- 3.68 10.954% * 1.4824% (0.15 1.0 2.15 25.43) = 0.633% kept QD1 ILE 68 - QD1 LEU 67 5.86 +/- 1.03 3.187% * 3.1021% (0.20 1.0 3.44 47.29) = 0.385% kept HG LEU 74 - HG13 ILE 68 8.68 +/- 2.32 1.615% * 2.8523% (0.44 1.0 1.44 12.25) = 0.180% kept QG2 ILE 48 - QD1 LEU 67 7.12 +/- 3.20 4.248% * 0.4067% (0.09 1.0 1.01 12.60) = 0.067% QG2 ILE 101 - QD1 LEU 67 7.68 +/- 3.20 8.065% * 0.0062% (0.07 1.0 0.02 0.02) = 0.002% HG LEU 74 - HG12 ILE 68 8.87 +/- 2.48 1.349% * 0.0307% (0.34 1.0 0.02 12.25) = 0.002% HG3 LYS+ 66 - QD1 LEU 67 5.89 +/- 1.20 1.938% * 0.0157% (0.17 1.0 0.02 7.17) = 0.001% QG2 VAL 40 - HG13 ILE 68 8.28 +/- 1.19 0.587% * 0.0465% (0.51 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - HG13 ILE 68 9.25 +/- 1.52 0.477% * 0.0450% (0.49 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HG12 ILE 68 8.36 +/- 1.27 0.593% * 0.0360% (0.40 1.0 0.02 0.02) = 0.001% HG3 LYS+ 44 - QD1 LEU 67 9.17 +/- 3.00 6.487% * 0.0032% (0.03 1.0 0.02 1.50) = 0.001% QG2 ILE 101 - HG12 ILE 68 9.67 +/- 2.13 1.289% * 0.0137% (0.15 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - HG12 ILE 68 9.29 +/- 1.42 0.470% * 0.0348% (0.38 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - QD1 LEU 67 8.67 +/- 2.45 0.958% * 0.0162% (0.18 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HG13 ILE 68 9.33 +/- 2.11 0.822% * 0.0177% (0.19 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HG13 ILE 68 9.23 +/- 1.68 0.516% * 0.0233% (0.26 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HG12 ILE 68 9.01 +/- 1.47 0.491% * 0.0180% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG13 ILE 68 9.95 +/- 1.59 0.453% * 0.0091% (0.10 1.0 0.02 0.25) = 0.000% HG3 LYS+ 44 - HG12 ILE 68 9.74 +/- 1.31 0.348% * 0.0070% (0.08 1.0 0.02 0.25) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2501 (0.71, 3.92, 69.55 ppm): 10 chemical-shift based assignments, quality = 0.272, support = 1.65, residual support = 6.25: QG2 VAL 94 - HB THR 96 4.57 +/- 1.08 26.024% * 25.2340% (0.24 1.70 11.34) = 39.412% kept QD1 ILE 19 - HB THR 96 6.22 +/- 2.10 17.561% * 33.8594% (0.28 1.91 3.39) = 35.688% kept HG12 ILE 19 - HB THR 96 7.30 +/- 2.38 11.237% * 23.4279% (0.22 1.74 3.39) = 15.801% kept HG LEU 67 - HB THR 96 11.68 +/- 4.27 9.239% * 11.2581% (0.57 0.32 0.48) = 6.243% kept QD1 ILE 68 - HB THR 96 7.89 +/- 2.55 10.650% * 3.0061% (0.20 0.25 0.10) = 1.922% kept HG2 PRO 59 - HB THR 96 20.39 +/- 6.68 8.575% * 0.7285% (0.58 0.02 0.02) = 0.375% kept HG LEU 74 - HB THR 96 11.28 +/- 3.66 8.804% * 0.5421% (0.43 0.02 0.02) = 0.286% kept QG2 VAL 40 - HB THR 96 12.44 +/- 3.01 4.280% * 0.4152% (0.33 0.02 0.02) = 0.107% kept QG2 ILE 101 - HB THR 96 12.31 +/- 2.68 1.955% * 0.7822% (0.63 0.02 0.02) = 0.092% QG2 ILE 48 - HB THR 96 13.17 +/- 2.87 1.673% * 0.7465% (0.60 0.02 0.02) = 0.075% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2502 (0.68, 1.68, 28.25 ppm): 8 chemical-shift based assignments, quality = 0.515, support = 0.618, residual support = 0.9: HG12 ILE 19 - HD3 LYS+ 55 15.74 +/- 4.40 8.592% * 39.9272% (0.66 0.70 1.43) = 34.973% kept HG2 PRO 59 - HD3 LYS+ 55 8.57 +/- 2.92 22.923% * 13.4631% (0.30 0.52 0.02) = 31.462% kept QD1 ILE 19 - HD3 LYS+ 55 13.70 +/- 3.38 6.443% * 40.3511% (0.63 0.75 1.43) = 26.502% kept QG2 ILE 101 - HD3 LYS+ 55 12.46 +/- 5.27 10.957% * 3.4751% (0.13 0.30 0.02) = 3.882% kept QG1 VAL 62 - HD3 LYS+ 55 11.07 +/- 2.64 14.612% * 0.9334% (0.54 0.02 0.81) = 1.390% kept QG2 VAL 94 - HD3 LYS+ 55 15.94 +/- 4.28 8.392% * 1.1249% (0.65 0.02 0.02) = 0.962% kept HG LEU 67 - HD3 LYS+ 55 12.54 +/- 3.25 9.030% * 0.5674% (0.33 0.02 0.02) = 0.522% kept QG2 ILE 48 - HD3 LYS+ 55 9.56 +/- 3.29 19.051% * 0.1578% (0.09 0.02 0.02) = 0.306% kept Distance limit 4.76 A violated in 8 structures by 1.37 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 = 4.59, residual support = 28.0: O QG2 ILE 19 - HG12 ILE 19 2.93 +/- 0.36 100.000% *100.0000% (0.39 10.0 4.59 27.97) = 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 = 0.833, support = 3.19, residual support = 9.48: O HN THR 96 - HB THR 96 3.10 +/- 0.30 46.978% * 96.2340% (0.85 10.0 3.24 9.63) = 97.021% kept HN MET 97 - HB THR 96 3.55 +/- 0.97 38.955% * 3.5512% (0.35 1.0 1.78 4.68) = 2.969% kept HN LEU 17 - HB THR 96 10.28 +/- 4.58 12.090% * 0.0242% (0.21 1.0 0.02 0.02) = 0.006% HN PHE 21 - HB THR 96 11.08 +/- 1.93 1.117% * 0.0969% (0.85 1.0 0.02 0.02) = 0.002% HN ARG+ 22 - HB THR 96 13.24 +/- 2.50 0.859% * 0.0937% (0.83 1.0 0.02 0.02) = 0.002% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 2507 (7.08, 4.39, 69.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2508 (4.83, 3.92, 69.48 ppm): 2 chemical-shift based assignments, quality = 0.695, support = 0.677, residual support = 4.68: HA MET 97 - HB THR 96 4.83 +/- 0.40 96.104% * 98.2975% (0.70 0.68 4.68) = 99.930% kept HA GLU- 107 - HB THR 96 24.85 +/- 5.92 3.896% * 1.7025% (0.41 0.02 0.02) = 0.070% Distance limit 5.50 A violated in 0 structures by 0.03 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 (0.81) kept Peak 2522 (1.65, 0.80, 27.97 ppm): 18 chemical-shift based assignments, quality = 0.173, support = 5.15, residual support = 44.9: O HB2 LEU 67 - QD2 LEU 67 2.79 +/- 0.42 29.376% * 60.9041% (0.14 10.0 5.86 51.03) = 85.067% kept O HB ILE 100 - HG12 ILE 100 2.68 +/- 0.27 31.852% * 4.6802% (0.02 10.0 1.28 20.65) = 7.088% kept HB3 MET 97 - QD2 LEU 67 7.19 +/- 2.33 5.430% * 16.7356% (0.87 1.0 0.88 0.40) = 4.321% kept HB3 ARG+ 22 - QD2 LEU 67 9.99 +/- 2.75 4.475% * 7.6633% (0.83 1.0 0.42 0.02) = 1.631% kept HB3 MET 97 - HG12 ILE 100 6.73 +/- 1.59 4.215% * 5.6424% (0.10 1.0 2.47 0.92) = 1.131% kept HB ILE 100 - QD2 LEU 67 8.38 +/- 2.75 3.739% * 2.1179% (0.14 1.0 0.70 1.06) = 0.377% kept HG12 ILE 101 - QD2 LEU 67 8.54 +/- 3.36 7.015% * 0.6203% (0.14 1.0 0.20 0.02) = 0.207% kept HB3 ARG+ 22 - HG12 ILE 100 9.98 +/- 3.21 3.629% * 0.8818% (0.10 1.0 0.40 0.02) = 0.152% kept HG3 ARG+ 84 - QD2 LEU 67 11.18 +/- 2.25 0.733% * 0.3912% (0.90 1.0 0.02 0.02) = 0.014% HB3 LYS+ 81 - QD2 LEU 67 13.42 +/- 3.30 0.555% * 0.1218% (0.28 1.0 0.02 0.02) = 0.003% HG LEU 23 - QD2 LEU 67 11.56 +/- 2.32 0.772% * 0.0781% (0.18 1.0 0.02 0.02) = 0.003% HD3 LYS+ 55 - QD2 LEU 67 11.35 +/- 3.00 0.868% * 0.0691% (0.16 1.0 0.02 0.02) = 0.003% HG3 ARG+ 84 - HG12 ILE 100 15.70 +/- 4.68 0.861% * 0.0470% (0.11 1.0 0.02 0.02) = 0.002% HG12 ILE 101 - HG12 ILE 100 7.42 +/- 1.15 2.110% * 0.0073% (0.02 1.0 0.02 12.06) = 0.001% HD3 LYS+ 55 - HG12 ILE 100 14.87 +/- 5.10 1.855% * 0.0083% (0.02 1.0 0.02 0.02) = 0.001% HB2 LEU 67 - HG12 ILE 100 9.72 +/- 3.90 1.868% * 0.0073% (0.02 1.0 0.02 1.06) = 0.001% HG LEU 23 - HG12 ILE 100 12.55 +/- 2.57 0.483% * 0.0094% (0.02 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG12 ILE 100 18.75 +/- 4.72 0.165% * 0.0146% (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 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): 2 chemical-shift based assignments, quality = 0.173, support = 4.47, residual support = 39.2: HB ILE 68 - QD2 LEU 67 3.94 +/- 1.15 66.306% * 70.0974% (0.20 1.00 5.06 47.29) = 82.185% kept T HB ILE 68 - HG12 ILE 100 8.47 +/- 3.62 33.694% * 29.9026% (0.03 10.00 1.74 1.87) = 17.815% kept Distance limit 4.76 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): 3 chemical-shift based assignments, quality = 0.282, support = 3.94, residual support = 27.8: QD2 LEU 74 - QD2 LEU 67 4.28 +/- 2.77 40.363% * 63.8801% (0.25 4.75 25.43) = 70.012% kept QG2 ILE 68 - QD2 LEU 67 4.09 +/- 1.30 33.943% * 21.3760% (0.13 2.93 47.29) = 19.702% kept QD2 LEU 43 - QD2 LEU 67 5.30 +/- 1.64 25.695% * 14.7439% (0.80 0.34 6.24) = 10.287% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 2531 (-0.04, 0.81, 27.84 ppm): 2 chemical-shift based assignments, quality = 0.545, support = 3.48, residual support = 25.4: QD1 LEU 74 - QD2 LEU 67 4.47 +/- 2.07 67.084% * 99.9746% (0.55 3.48 25.43) = 99.988% kept QD1 LEU 74 - HG12 ILE 100 8.74 +/- 3.06 32.916% * 0.0254% (0.02 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 2 structures by 0.49 A, kept. Peak 2532 (8.47, 0.72, 27.60 ppm): 4 chemical-shift based assignments, quality = 0.591, support = 6.2, residual support = 93.9: HN LEU 74 - HG LEU 74 3.82 +/- 0.51 69.728% * 94.3773% (0.59 6.30 95.43) = 98.351% kept HN GLU- 18 - HG LEU 74 9.77 +/- 3.62 22.931% * 4.6625% (0.51 0.36 0.02) = 1.598% kept HN GLY 92 - HG LEU 74 11.61 +/- 2.83 6.480% * 0.4673% (0.92 0.02 0.02) = 0.045% HN GLU- 107 - HG LEU 74 20.28 +/- 5.83 0.861% * 0.4929% (0.98 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2533 (4.47, 2.05, 27.61 ppm): 18 chemical-shift based assignments, quality = 0.251, support = 5.16, residual support = 36.0: O HA PRO 86 - HG3 PRO 86 3.92 +/- 0.05 40.982% * 92.1298% (0.25 10.0 5.23 36.55) = 98.517% kept HA ILE 101 - HG3 ARG+ 53 15.81 +/- 5.19 10.109% * 2.5358% (0.38 1.0 0.37 0.02) = 0.669% kept HA GLU- 50 - HG3 ARG+ 53 8.99 +/- 1.91 5.849% * 2.3752% (0.27 1.0 0.47 1.41) = 0.363% kept HA ILE 101 - HG3 PRO 86 17.96 +/- 6.88 10.422% * 1.2462% (0.22 1.0 0.31 0.02) = 0.339% kept HA ILE 100 - HG3 PRO 86 18.32 +/- 6.49 4.316% * 0.4147% (0.23 1.0 0.10 0.02) = 0.047% HA ALA 103 - HG3 PRO 86 20.86 +/- 7.33 7.961% * 0.1018% (0.28 1.0 0.02 0.02) = 0.021% HA ALA 103 - HG3 ARG+ 53 16.90 +/- 7.51 2.393% * 0.1759% (0.48 1.0 0.02 0.02) = 0.011% HA GLU- 50 - HG3 PRO 86 15.60 +/- 7.51 5.475% * 0.0580% (0.16 1.0 0.02 0.15) = 0.008% HA VAL 99 - HG3 PRO 86 18.22 +/- 6.03 4.532% * 0.0414% (0.11 1.0 0.02 0.02) = 0.005% HA LYS+ 32 - HG3 ARG+ 53 18.31 +/- 3.79 0.926% * 0.1708% (0.46 1.0 0.02 0.02) = 0.004% HA SER 77 - HG3 ARG+ 53 19.97 +/- 7.27 2.277% * 0.0588% (0.16 1.0 0.02 0.02) = 0.003% HA ILE 100 - HG3 ARG+ 53 16.15 +/- 3.67 0.881% * 0.1456% (0.40 1.0 0.02 0.02) = 0.003% HA PRO 86 - HG3 ARG+ 53 21.22 +/- 5.99 0.644% * 0.1591% (0.43 1.0 0.02 0.02) = 0.003% HA LYS+ 32 - HG3 PRO 86 17.94 +/- 4.32 0.840% * 0.0989% (0.27 1.0 0.02 0.02) = 0.002% HA ASN 76 - HG3 ARG+ 53 21.05 +/- 5.25 0.596% * 0.1155% (0.31 1.0 0.02 0.02) = 0.002% HA ASN 76 - HG3 PRO 86 16.90 +/- 2.64 0.744% * 0.0669% (0.18 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG3 ARG+ 53 17.70 +/- 3.11 0.508% * 0.0715% (0.19 1.0 0.02 0.02) = 0.001% HA SER 77 - HG3 PRO 86 18.16 +/- 2.87 0.544% * 0.0340% (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 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): 9 chemical-shift based assignments, quality = 0.146, support = 0.985, residual support = 12.0: HA SER 85 - HG3 ARG+ 84 5.17 +/- 0.89 39.518% * 72.2236% (0.13 1.05 12.91) = 93.311% kept HA LEU 90 - HG3 ARG+ 84 9.27 +/- 3.02 16.380% * 5.5434% (0.51 0.02 0.02) = 2.969% kept HA ILE 29 - HG3 ARG+ 84 15.81 +/- 4.76 7.706% * 5.5434% (0.51 0.02 0.02) = 1.397% kept HA ALA 91 - HG3 ARG+ 84 9.41 +/- 3.99 21.640% * 1.5413% (0.14 0.02 0.02) = 1.090% kept HA PRO 104 - HG3 ARG+ 84 19.89 +/- 6.37 2.222% * 6.8616% (0.63 0.02 0.02) = 0.499% kept HA THR 106 - HG3 ARG+ 84 22.20 +/- 6.99 2.453% * 4.4784% (0.41 0.02 0.02) = 0.359% kept HA VAL 65 - HG3 ARG+ 84 16.94 +/- 4.47 7.739% * 1.0682% (0.10 0.02 0.02) = 0.270% kept HD3 PRO 59 - HG3 ARG+ 84 20.36 +/- 5.02 1.391% * 1.3700% (0.13 0.02 0.02) = 0.062% HA PRO 52 - HG3 ARG+ 84 20.51 +/- 4.63 0.951% * 1.3700% (0.13 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2536 (3.90, 2.14, 27.77 ppm): 4 chemical-shift based assignments, quality = 0.246, support = 0.02, residual support = 0.02: HA THR 96 - HG2 PRO 104 20.21 +/- 4.57 20.054% * 42.9913% (0.35 0.02 0.02) = 37.088% kept HD2 PRO 86 - HG2 PRO 104 20.42 +/- 6.70 25.090% * 31.8488% (0.26 0.02 0.02) = 34.375% kept HA LEU 74 - HG2 PRO 104 16.59 +/- 6.39 36.646% * 11.1327% (0.09 0.02 0.02) = 17.550% kept HB THR 96 - HG2 PRO 104 20.59 +/- 4.21 18.209% * 14.0272% (0.11 0.02 0.02) = 10.988% kept Distance limit 5.50 A violated in 18 structures by 7.32 A, eliminated. Peak unassigned. Peak 2537 (3.84, 2.02, 27.60 ppm): 10 chemical-shift based assignments, quality = 0.187, support = 4.34, residual support = 36.3: O HD3 PRO 86 - HG2 PRO 86 2.48 +/- 0.27 45.913% * 56.4964% (0.21 10.0 1.00 3.71 36.55) = 65.410% kept O T HD3 PRO 86 - HG3 PRO 86 2.71 +/- 0.27 36.057% * 37.2602% (0.14 10.0 10.00 5.61 36.55) = 33.878% kept HB2 SER 85 - HG2 PRO 86 5.45 +/- 0.73 4.631% * 3.1142% (0.15 1.0 1.00 1.57 2.79) = 0.364% kept HB2 SER 85 - HG3 PRO 86 5.55 +/- 0.73 4.561% * 2.9769% (0.10 1.0 1.00 2.28 2.79) = 0.342% kept HB3 SER 88 - HG2 PRO 86 7.68 +/- 1.68 2.604% * 0.0322% (0.12 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 88 - HG3 PRO 86 7.81 +/- 1.87 3.429% * 0.0212% (0.08 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 92 - HG2 PRO 86 12.66 +/- 3.63 1.553% * 0.0298% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 92 - HG3 PRO 86 12.59 +/- 3.43 0.930% * 0.0196% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 86 17.78 +/- 2.92 0.167% * 0.0298% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 86 17.75 +/- 2.84 0.156% * 0.0196% (0.07 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 2538 (3.61, 1.99, 27.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2539 (3.61, 1.93, 27.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2540 (3.29, 1.46, 27.64 ppm): 3 chemical-shift based assignments, quality = 0.245, support = 0.02, residual support = 0.02: HE3 LYS+ 63 - HG LEU 90 22.11 +/- 6.15 35.436% * 33.8587% (0.25 0.02 0.02) = 36.218% kept HA LEU 23 - HG LEU 90 20.37 +/- 4.76 37.596% * 30.9790% (0.23 0.02 0.02) = 35.157% kept HD3 ARG+ 53 - HG LEU 90 23.23 +/- 4.56 26.968% * 35.1623% (0.26 0.02 0.02) = 28.624% kept Distance limit 5.50 A violated in 20 structures by 11.00 A, eliminated. Peak unassigned. Peak 2542 (3.18, 1.66, 27.58 ppm): 6 chemical-shift based assignments, quality = 0.907, support = 1.98, residual support = 36.0: O HD3 ARG+ 84 - HG3 ARG+ 84 2.64 +/- 0.26 90.367% * 99.8766% (0.91 10.0 1.98 36.03) = 99.999% kept HB3 PHE 34 - HG3 ARG+ 84 17.98 +/- 3.30 0.528% * 0.0734% (0.66 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HG12 ILE 101 15.56 +/- 4.62 6.317% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% HB3 PHE 34 - HG12 ILE 101 13.89 +/- 3.06 1.426% * 0.0119% (0.11 1.0 0.02 0.02) = 0.000% HD3 ARG+ 84 - HG12 ILE 101 16.73 +/- 5.07 1.010% * 0.0164% (0.15 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 ARG+ 84 19.95 +/- 3.70 0.352% * 0.0187% (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 2546 (2.58, 2.14, 27.70 ppm): 2 chemical-shift based assignments, quality = 0.336, support = 0.02, residual support = 0.02: HB3 ASP- 36 - HG2 PRO 104 22.92 +/- 6.23 41.434% * 62.2459% (0.41 0.02 0.02) = 53.842% kept HB2 PHE 34 - HG2 PRO 104 19.68 +/- 4.33 58.566% * 37.7541% (0.25 0.02 0.02) = 46.158% kept Distance limit 5.50 A violated in 19 structures by 12.88 A, eliminated. Peak unassigned. Peak 2547 (2.58, 2.08, 27.66 ppm): 4 chemical-shift based assignments, quality = 0.585, support = 0.02, residual support = 0.02: HB2 PHE 34 - HG3 ARG+ 53 19.68 +/- 3.63 30.087% * 36.0341% (0.51 0.02 0.02) = 48.393% kept HB3 ASP- 36 - HG3 ARG+ 53 23.75 +/- 4.18 16.865% * 55.6691% (0.79 0.02 0.02) = 41.909% kept HB3 ASP- 36 - HG3 PRO 86 21.99 +/- 6.20 24.949% * 5.0366% (0.07 0.02 0.02) = 5.609% kept HB2 PHE 34 - HG3 PRO 86 19.24 +/- 4.00 28.099% * 3.2602% (0.05 0.02 0.02) = 4.089% kept Distance limit 5.49 A violated in 20 structures by 9.54 A, eliminated. Peak unassigned. Peak 2551 (2.30, 2.02, 27.54 ppm): 8 chemical-shift based assignments, quality = 0.0983, support = 5.39, residual support = 36.5: O HB2 PRO 86 - HG2 PRO 86 2.53 +/- 0.25 24.921% * 32.2023% (0.12 10.0 1.00 4.22 36.55) = 33.657% kept O HB2 PRO 86 - HG3 PRO 86 2.58 +/- 0.25 23.588% * 25.5539% (0.10 10.0 1.00 6.45 36.55) = 25.280% kept O HB3 PRO 86 - HG2 PRO 86 2.66 +/- 0.32 22.650% * 23.3837% (0.09 10.0 1.00 5.71 36.55) = 22.213% kept O HB3 PRO 86 - HG3 PRO 86 2.60 +/- 0.32 24.194% * 18.5559% (0.07 10.0 1.00 5.69 36.55) = 18.828% kept T HG3 GLU- 64 - HG3 PRO 86 20.05 +/- 7.34 1.707% * 0.2607% (0.10 1.0 10.00 0.02 0.02) = 0.019% HG3 GLU- 64 - HG2 PRO 86 20.01 +/- 7.31 2.405% * 0.0329% (0.12 1.0 1.00 0.02 0.02) = 0.003% HB2 TYR 83 - HG2 PRO 86 11.78 +/- 1.19 0.286% * 0.0060% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HG3 PRO 86 11.68 +/- 0.92 0.251% * 0.0047% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2557 (2.04, 1.63, 27.60 ppm): 22 chemical-shift based assignments, quality = 0.46, support = 1.65, residual support = 5.49: HB3 GLU- 75 - HG12 ILE 101 10.88 +/- 6.28 15.934% * 42.4583% (0.48 1.00 2.04 7.87) = 69.345% kept HG3 PRO 86 - HG3 ARG+ 84 8.36 +/- 1.73 7.523% * 13.5328% (0.45 1.00 0.71 0.02) = 10.435% kept HB3 GLU- 75 - HG3 ARG+ 84 11.68 +/- 2.74 5.576% * 16.6332% (0.28 1.00 1.37 0.19) = 9.507% kept HG3 PRO 86 - HG12 ILE 101 17.89 +/- 7.61 10.008% * 3.4443% (0.76 1.00 0.11 0.02) = 3.533% kept HB VAL 62 - HG3 ARG+ 84 18.64 +/- 5.83 2.618% * 10.4827% (0.45 1.00 0.55 0.51) = 2.813% kept HG3 ARG+ 53 - HG12 ILE 101 16.36 +/- 4.74 6.140% * 3.6083% (0.14 1.00 0.62 0.02) = 2.271% kept T HB2 LYS+ 44 - HG12 ILE 101 15.78 +/- 3.73 1.754% * 3.5179% (0.41 10.00 0.02 0.02) = 0.633% kept HB3 GLU- 107 - HG3 ARG+ 84 22.54 +/- 8.26 5.840% * 0.3509% (0.41 1.00 0.02 0.02) = 0.210% kept T HB2 LYS+ 44 - HG3 ARG+ 84 16.85 +/- 3.18 0.825% * 2.0583% (0.24 10.00 0.02 0.02) = 0.174% kept HB VAL 62 - HG12 ILE 101 15.79 +/- 5.57 2.120% * 0.6554% (0.76 1.00 0.02 0.02) = 0.142% kept HB3 GLU- 107 - HG12 ILE 101 14.91 +/- 3.96 2.244% * 0.5997% (0.70 1.00 0.02 0.02) = 0.138% kept HB3 PRO 31 - HG12 ILE 101 12.00 +/- 2.83 3.656% * 0.3518% (0.41 1.00 0.02 0.02) = 0.132% kept HG2 GLU- 64 - HG12 ILE 101 13.19 +/- 6.33 9.708% * 0.1323% (0.15 1.00 0.02 0.02) = 0.132% kept HB3 GLU- 45 - HG12 ILE 101 14.61 +/- 4.23 2.362% * 0.5110% (0.60 1.00 0.02 0.02) = 0.124% kept HB2 GLU- 45 - HG12 ILE 101 14.56 +/- 4.10 1.932% * 0.5354% (0.62 1.00 0.02 0.02) = 0.106% kept HB2 GLU- 18 - HG12 ILE 101 11.52 +/- 4.53 8.288% * 0.1032% (0.12 1.00 0.02 1.49) = 0.088% HB3 GLU- 45 - HG3 ARG+ 84 14.70 +/- 4.07 2.039% * 0.2990% (0.35 1.00 0.02 0.02) = 0.063% HB3 PRO 31 - HG3 ARG+ 84 15.11 +/- 3.83 2.833% * 0.2058% (0.24 1.00 0.02 0.02) = 0.060% HB2 GLU- 45 - HG3 ARG+ 84 15.10 +/- 3.66 1.366% * 0.3133% (0.36 1.00 0.02 0.02) = 0.044% HG2 GLU- 64 - HG3 ARG+ 84 18.77 +/- 4.96 3.929% * 0.0774% (0.09 1.00 0.02 0.02) = 0.031% HB2 GLU- 18 - HG3 ARG+ 84 15.26 +/- 5.10 2.803% * 0.0604% (0.07 1.00 0.02 0.02) = 0.017% HG3 ARG+ 53 - HG3 ARG+ 84 20.84 +/- 4.08 0.505% * 0.0685% (0.08 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Peak 2558 (2.03, 1.30, 27.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 6 chemical-shift based assignments, quality = 0.197, support = 0.02, residual support = 0.02: T HB3 PRO 59 - HG LEU 90 22.04 +/- 5.60 9.409% * 46.5450% (0.21 10.00 0.02 0.02) = 40.035% kept T HB2 PRO 59 - HG LEU 90 21.52 +/- 5.45 8.673% * 36.0485% (0.16 10.00 0.02 0.02) = 28.584% kept HB3 LYS+ 72 - HG LEU 90 10.17 +/- 2.60 36.956% * 5.2713% (0.24 1.00 0.02 0.02) = 17.809% kept HB2 LYS+ 66 - HG LEU 90 18.05 +/- 3.76 11.849% * 5.2713% (0.24 1.00 0.02 0.02) = 5.710% kept HB2 PRO 104 - HG LEU 90 23.89 +/- 4.94 8.480% * 5.1440% (0.23 1.00 0.02 0.02) = 3.988% kept HB VAL 73 - HG LEU 90 12.83 +/- 4.57 24.633% * 1.7199% (0.08 1.00 0.02 0.02) = 3.873% kept Distance limit 5.33 A violated in 17 structures by 3.66 A, eliminated. Peak unassigned. Peak 2570 (1.73, 2.03, 27.51 ppm): 15 chemical-shift based assignments, quality = 0.093, support = 0.845, residual support = 1.16: HB3 GLU- 50 - HG3 ARG+ 53 8.31 +/- 2.38 18.407% * 27.4313% (0.13 1.00 0.71 1.41) = 39.489% kept HB ILE 48 - HG3 PRO 86 11.86 +/- 7.28 11.578% * 37.3212% (0.10 1.00 1.24 1.26) = 33.793% kept HB ILE 48 - HG2 PRO 86 11.67 +/- 7.48 14.118% * 12.5799% (0.05 1.00 0.84 1.26) = 13.890% kept T HB2 ARG+ 84 - HG3 PRO 86 8.68 +/- 0.86 9.701% * 12.9927% (0.02 10.00 0.23 0.02) = 9.858% kept HB2 ARG+ 84 - HG2 PRO 86 8.79 +/- 0.84 8.367% * 1.5202% (0.01 1.00 0.55 0.02) = 0.995% kept T HB3 GLU- 18 - HG3 PRO 86 16.43 +/- 4.99 2.925% * 1.7916% (0.03 10.00 0.02 0.02) = 0.410% kept HB VAL 94 - HG2 PRO 86 13.47 +/- 3.51 4.193% * 1.0198% (0.01 1.00 0.26 0.02) = 0.334% kept T HB3 GLU- 18 - HG3 ARG+ 53 19.28 +/- 3.98 2.055% * 1.9762% (0.03 10.00 0.02 0.02) = 0.318% kept HB3 GLU- 50 - HG3 PRO 86 15.85 +/- 7.21 5.630% * 0.7043% (0.12 1.00 0.02 0.15) = 0.310% kept HB ILE 48 - HG3 ARG+ 53 12.02 +/- 2.95 5.520% * 0.6620% (0.11 1.00 0.02 0.02) = 0.286% kept HB3 GLU- 50 - HG2 PRO 86 15.67 +/- 7.40 4.701% * 0.3519% (0.06 1.00 0.02 0.15) = 0.129% kept T HB2 ARG+ 84 - HG3 ARG+ 53 20.66 +/- 4.45 0.804% * 1.2228% (0.02 10.00 0.02 0.02) = 0.077% HB3 GLU- 18 - HG2 PRO 86 16.35 +/- 5.18 7.198% * 0.0895% (0.01 1.00 0.02 0.02) = 0.050% HB VAL 94 - HG3 PRO 86 13.55 +/- 3.32 3.849% * 0.1600% (0.03 1.00 0.02 0.02) = 0.048% HB VAL 94 - HG3 ARG+ 53 21.73 +/- 3.36 0.956% * 0.1764% (0.03 1.00 0.02 0.02) = 0.013% Distance limit 4.42 A violated in 6 structures by 0.94 A, kept. Not enough quality. Peak unassigned. Peak 2571 (1.67, 1.46, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.204, support = 0.02, residual support = 0.02: T HG3 ARG+ 84 - HG LEU 90 10.60 +/- 3.83 41.775% * 54.4277% (0.22 10.00 0.02 0.02) = 76.592% kept T HB3 ARG+ 22 - HG LEU 90 19.74 +/- 4.61 15.829% * 30.8145% (0.13 10.00 0.02 0.02) = 16.430% kept HB3 LYS+ 81 - HG LEU 90 15.40 +/- 3.81 16.595% * 6.2607% (0.25 1.00 0.02 0.02) = 3.500% kept HB3 MET 97 - HG LEU 90 15.74 +/- 3.16 18.204% * 3.6484% (0.15 1.00 0.02 0.02) = 2.237% kept HD3 LYS+ 55 - HG LEU 90 22.38 +/- 4.25 7.598% * 4.8488% (0.20 1.00 0.02 0.02) = 1.241% kept Distance limit 4.21 A violated in 16 structures by 5.13 A, eliminated. Peak unassigned. Peak 2572 (1.63, 1.28, 27.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2573 (1.61, 0.91, 27.80 ppm): 8 chemical-shift based assignments, quality = 0.229, support = 4.34, residual support = 49.9: O HB2 LEU 67 - QD1 LEU 67 2.56 +/- 0.41 62.051% * 86.4387% (0.23 10.0 4.41 51.03) = 97.759% kept HB ILE 100 - QD1 LEU 67 8.69 +/- 3.45 10.343% * 7.7419% (0.23 1.0 1.79 1.06) = 1.459% kept HB3 LEU 17 - QD1 LEU 67 9.79 +/- 3.43 6.968% * 3.0584% (0.23 1.0 0.71 0.19) = 0.388% kept HG12 ILE 101 - QD1 LEU 67 9.04 +/- 4.00 8.458% * 2.4769% (0.23 1.0 0.57 0.02) = 0.382% kept HG3 LYS+ 78 - QD1 LEU 67 11.97 +/- 4.06 2.121% * 0.1109% (0.29 1.0 0.02 0.02) = 0.004% HD3 LYS+ 32 - QD1 LEU 67 10.84 +/- 2.98 2.333% * 0.0732% (0.19 1.0 0.02 0.02) = 0.003% HB3 LYS+ 32 - QD1 LEU 67 10.42 +/- 3.00 6.778% * 0.0224% (0.06 1.0 0.02 0.02) = 0.003% HG LEU 23 - QD1 LEU 67 11.57 +/- 2.28 0.947% * 0.0777% (0.21 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2574 (1.50, 2.03, 27.52 ppm): 18 chemical-shift based assignments, quality = 0.0913, support = 0.9, residual support = 0.02: HG3 LYS+ 72 - HG3 PRO 86 13.84 +/- 3.40 6.695% * 54.0735% (0.12 1.07 0.02) = 56.161% kept HB2 LYS+ 72 - HG2 PRO 86 13.54 +/- 2.71 5.121% * 28.6913% (0.06 1.07 0.02) = 22.793% kept QB ALA 70 - HG3 PRO 86 10.46 +/- 4.61 12.686% * 7.6853% (0.05 0.34 0.02) = 15.124% kept HG LEU 43 - HG3 ARG+ 53 14.55 +/- 3.20 7.553% * 0.7546% (0.09 0.02 0.02) = 0.884% kept HB2 LYS+ 72 - HG3 PRO 86 13.57 +/- 2.47 4.805% * 1.0706% (0.12 0.02 0.02) = 0.798% kept HG3 LYS+ 72 - HG2 PRO 86 13.86 +/- 3.41 6.901% * 0.5038% (0.06 0.02 0.02) = 0.539% kept QB ALA 70 - HG2 PRO 86 10.24 +/- 4.83 14.967% * 0.2244% (0.03 0.02 0.02) = 0.521% kept HD3 LYS+ 108 - HG3 ARG+ 53 21.03 +/- 8.08 2.816% * 1.1665% (0.13 0.02 0.02) = 0.510% kept HG LEU 43 - HG3 PRO 86 16.14 +/- 3.80 4.256% * 0.7065% (0.08 0.02 0.02) = 0.466% kept HD3 LYS+ 108 - HG3 PRO 86 25.61 +/- 8.37 2.547% * 1.0922% (0.12 0.02 0.02) = 0.432% kept HB2 LYS+ 72 - HG3 ARG+ 53 20.10 +/- 2.67 1.794% * 1.1434% (0.13 0.02 0.02) = 0.318% kept QB ALA 70 - HG3 ARG+ 53 16.14 +/- 3.49 4.201% * 0.4796% (0.05 0.02 0.02) = 0.313% kept HD3 LYS+ 108 - HG2 PRO 86 25.46 +/- 8.37 3.690% * 0.5458% (0.06 0.02 0.02) = 0.312% kept HG3 LYS+ 72 - HG3 ARG+ 53 21.12 +/- 2.75 1.522% * 1.0768% (0.12 0.02 0.02) = 0.254% kept HG LEU 43 - HG2 PRO 86 15.92 +/- 3.74 4.111% * 0.3531% (0.04 0.02 0.02) = 0.225% kept QG2 VAL 80 - HG3 PRO 86 13.01 +/- 1.94 6.433% * 0.1685% (0.02 0.02 0.02) = 0.168% kept QG2 VAL 80 - HG3 ARG+ 53 18.93 +/- 3.67 3.463% * 0.1800% (0.02 0.02 0.02) = 0.097% QG2 VAL 80 - HG2 PRO 86 13.13 +/- 1.86 6.437% * 0.0842% (0.01 0.02 0.02) = 0.084% Distance limit 4.97 A violated in 11 structures by 2.06 A, kept. Not enough quality. Peak unassigned. Peak 2575 (1.46, 1.68, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.252, support = 0.02, residual support = 0.02: T HG LEU 90 - HG3 ARG+ 84 10.60 +/- 3.83 34.704% * 66.6013% (0.20 10.00 0.02 0.02) = 75.444% kept HB3 LEU 67 - HG3 ARG+ 84 12.99 +/- 2.80 20.755% * 19.9194% (0.59 1.00 0.02 0.02) = 13.495% kept QB ALA 70 - HG3 ARG+ 84 10.38 +/- 3.08 36.502% * 8.0986% (0.24 1.00 0.02 0.02) = 9.649% kept HB3 LYS+ 60 - HG3 ARG+ 84 18.12 +/- 3.97 8.040% * 5.3806% (0.16 1.00 0.02 0.02) = 1.412% kept Distance limit 4.27 A violated in 17 structures by 3.38 A, eliminated. Peak unassigned. Peak 2576 (1.44, 0.81, 27.73 ppm): 8 chemical-shift based assignments, quality = 0.601, support = 0.039, residual support = 0.198: T HG LEU 90 - QD2 LEU 67 12.78 +/- 3.70 11.971% * 59.3400% (0.74 10.00 0.02 0.02) = 61.736% kept QB ALA 42 - QD2 LEU 67 5.94 +/- 2.13 28.818% * 5.1194% (0.13 1.00 0.10 0.02) = 12.821% kept HD3 LYS+ 44 - QD2 LEU 67 10.16 +/- 2.28 7.572% * 17.7299% (0.45 1.00 0.10 1.50) = 11.667% kept HB3 LYS+ 60 - QD2 LEU 67 10.11 +/- 2.68 11.208% * 5.9870% (0.74 1.00 0.02 0.02) = 5.832% kept HG3 LYS+ 55 - QD2 LEU 67 11.36 +/- 3.13 7.846% * 5.5267% (0.69 1.00 0.02 0.02) = 3.769% kept QG2 THR 38 - QD2 LEU 67 7.43 +/- 2.69 20.262% * 1.3329% (0.17 1.00 0.02 0.25) = 2.347% kept QB ALA 37 - QD2 LEU 67 9.74 +/- 2.64 10.314% * 1.3329% (0.17 1.00 0.02 0.02) = 1.195% kept HG3 LYS+ 108 - QD2 LEU 67 18.11 +/- 3.81 2.008% * 3.6313% (0.45 1.00 0.02 0.02) = 0.634% kept Distance limit 4.50 A violated in 4 structures by 0.86 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 2578 (1.17, 1.45, 27.52 ppm): 5 chemical-shift based assignments, quality = 0.62, support = 0.02, residual support = 0.02: HB2 LEU 74 - HG LEU 90 13.70 +/- 4.06 29.647% * 22.3292% (0.66 0.02 0.02) = 34.991% kept HB3 LYS+ 66 - HG LEU 90 17.51 +/- 3.72 16.817% * 21.5972% (0.64 0.02 0.02) = 19.198% kept QG2 THR 106 - HG LEU 90 22.90 +/- 6.08 14.508% * 24.0282% (0.71 0.02 0.02) = 18.427% kept HG3 PRO 59 - HG LEU 90 22.41 +/- 5.68 12.392% * 23.5524% (0.69 0.02 0.02) = 15.427% kept HB ILE 68 - HG LEU 90 14.35 +/- 3.51 26.636% * 8.4929% (0.25 0.02 0.02) = 11.957% kept Distance limit 4.31 A violated in 20 structures by 6.42 A, eliminated. Peak unassigned. Peak 2579 (0.92, 2.03, 27.57 ppm): 28 chemical-shift based assignments, quality = 0.0776, support = 4.85, residual support = 34.2: QG2 VAL 87 - HG3 PRO 86 3.88 +/- 1.02 21.547% * 42.1784% (0.09 4.80 35.76) = 48.975% kept QG2 VAL 87 - HG2 PRO 86 3.81 +/- 0.85 23.418% * 37.0456% (0.07 5.31 35.76) = 46.751% kept QD1 LEU 17 - HG3 PRO 86 10.87 +/- 4.88 5.947% * 6.4252% (0.11 0.56 0.02) = 2.059% kept QD1 LEU 17 - HG2 PRO 86 10.91 +/- 4.93 4.724% * 5.0987% (0.09 0.56 0.02) = 1.298% kept QG1 VAL 47 - HG3 PRO 86 11.43 +/- 4.66 1.814% * 2.9924% (0.07 0.44 0.02) = 0.292% kept QG2 VAL 73 - HG3 PRO 86 11.75 +/- 1.99 1.216% * 2.3302% (0.16 0.14 0.02) = 0.153% kept QG2 VAL 62 - HG2 PRO 86 16.03 +/- 6.15 4.084% * 0.4888% (0.04 0.12 0.02) = 0.108% kept QG2 VAL 62 - HG3 PRO 86 16.11 +/- 6.19 2.323% * 0.6160% (0.05 0.12 0.02) = 0.077% QG2 VAL 99 - HG3 PRO 86 16.14 +/- 5.60 4.160% * 0.3341% (0.16 0.02 0.02) = 0.075% QD1 LEU 67 - HG2 PRO 86 13.25 +/- 4.34 6.979% * 0.1291% (0.06 0.02 0.02) = 0.049% QG2 VAL 99 - HG2 PRO 86 16.25 +/- 5.60 2.051% * 0.2652% (0.13 0.02 0.02) = 0.029% QG2 VAL 73 - HG2 PRO 86 11.70 +/- 2.02 1.200% * 0.2646% (0.13 0.02 0.02) = 0.017% QG2 ILE 29 - HG3 PRO 86 12.88 +/- 4.79 3.779% * 0.0833% (0.04 0.02 0.02) = 0.017% QD1 LEU 67 - HG3 PRO 86 13.41 +/- 4.10 1.677% * 0.1626% (0.08 0.02 0.02) = 0.015% QG2 ILE 29 - HG2 PRO 86 12.83 +/- 5.11 3.345% * 0.0661% (0.03 0.02 0.02) = 0.012% QG2 VAL 105 - HG2 PRO 86 19.01 +/- 7.49 2.115% * 0.0995% (0.05 0.02 0.02) = 0.011% QG1 VAL 105 - HG2 PRO 86 18.92 +/- 7.63 1.079% * 0.1715% (0.08 0.02 0.02) = 0.010% QG1 VAL 47 - HG2 PRO 86 11.30 +/- 4.74 1.601% * 0.1090% (0.05 0.02 0.02) = 0.009% QG1 VAL 105 - HG3 PRO 86 18.98 +/- 7.52 0.763% * 0.2162% (0.11 0.02 0.02) = 0.009% QG2 VAL 105 - HG3 PRO 86 19.06 +/- 7.41 1.229% * 0.1254% (0.06 0.02 0.02) = 0.008% HG13 ILE 68 - HG3 PRO 86 14.87 +/- 2.66 0.550% * 0.1892% (0.09 0.02 0.02) = 0.006% HG12 ILE 29 - HG3 PRO 86 16.16 +/- 5.96 0.753% * 0.1140% (0.06 0.02 0.02) = 0.005% HG12 ILE 29 - HG2 PRO 86 16.15 +/- 6.23 0.929% * 0.0904% (0.04 0.02 0.02) = 0.005% HG13 ILE 68 - HG2 PRO 86 14.78 +/- 2.70 0.437% * 0.1501% (0.07 0.02 0.02) = 0.004% HG3 LYS+ 63 - HG2 PRO 86 20.54 +/- 7.36 0.866% * 0.0464% (0.02 0.02 0.02) = 0.002% HG12 ILE 68 - HG3 PRO 86 14.65 +/- 2.43 0.468% * 0.0833% (0.04 0.02 0.02) = 0.002% HG3 LYS+ 63 - HG3 PRO 86 20.62 +/- 7.36 0.526% * 0.0585% (0.03 0.02 0.02) = 0.002% HG12 ILE 68 - HG2 PRO 86 14.60 +/- 2.46 0.419% * 0.0661% (0.03 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.82, 1.45, 27.71 ppm): 7 chemical-shift based assignments, quality = 0.256, support = 1.62, residual support = 16.3: O QD2 LEU 90 - HG LEU 90 2.11 +/- 0.02 78.985% * 90.0773% (0.26 10.0 1.00 1.63 16.44) = 98.931% kept QD2 LEU 17 - HG LEU 90 9.58 +/- 6.43 10.737% * 5.0130% (0.26 1.0 1.00 0.89 7.32) = 0.748% kept QG1 VAL 94 - HG LEU 90 6.80 +/- 2.02 5.606% * 3.8418% (0.24 1.0 1.00 0.74 1.67) = 0.299% kept T QD2 LEU 67 - HG LEU 90 12.78 +/- 3.70 1.431% * 0.9041% (0.21 1.0 10.00 0.02 0.02) = 0.018% QB ALA 93 - HG LEU 90 8.18 +/- 1.31 1.786% * 0.0685% (0.16 1.0 1.00 0.02 1.88) = 0.002% QD1 ILE 29 - HG LEU 90 15.04 +/- 4.61 1.120% * 0.0639% (0.15 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 100 - HG LEU 90 15.11 +/- 3.20 0.335% * 0.0314% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2582 (0.84, 1.16, 27.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2583 (0.73, 1.27, 27.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2584 (0.72, 0.71, 27.66 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.96) kept Peak 2585 (0.56, 1.28, 27.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2586 (0.46, 0.72, 27.61 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 4.86, residual support = 95.4: O QD2 LEU 74 - HG LEU 74 2.11 +/- 0.01 89.359% * 99.8270% (0.91 10.0 4.86 95.43) = 99.990% kept QD2 LEU 43 - HG LEU 74 9.56 +/- 2.67 6.568% * 0.0903% (0.83 1.0 0.02 4.17) = 0.007% QG2 ILE 68 - HG LEU 74 7.15 +/- 1.57 4.073% * 0.0826% (0.76 1.0 0.02 12.25) = 0.004% 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): 1 diagonal assignment: HG LEU 90 - HG LEU 90 (0.63) kept Peak 2605 (1.45, 1.16, 27.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2611 (1.16, 1.15, 27.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2614 (0.90, 0.92, 27.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2617 (4.32, 1.57, 27.07 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 3.23, residual support = 7.08: T HA LEU 90 - HG LEU 17 8.72 +/- 7.96 39.700% * 55.4570% (0.23 10.00 3.15 7.32) = 63.761% kept HA ILE 29 - HG LEU 17 10.34 +/- 5.03 30.390% * 37.9337% (0.86 1.00 3.61 7.22) = 33.386% kept HA PRO 104 - HG LEU 17 18.22 +/- 6.56 16.909% * 4.9007% (0.62 1.00 0.64 0.02) = 2.400% kept HA VAL 94 - HG LEU 17 9.90 +/- 5.14 9.554% * 1.6187% (0.28 1.00 0.47 1.81) = 0.448% kept HB THR 61 - HG LEU 17 17.54 +/- 4.88 1.996% * 0.0555% (0.23 1.00 0.02 0.02) = 0.003% HA THR 106 - HG LEU 17 21.19 +/- 6.60 1.451% * 0.0343% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2618 (4.32, 0.99, 26.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 5 chemical-shift based assignments, quality = 0.303, support = 1.85, residual support = 7.21: T QG2 ILE 29 - HG LEU 17 8.47 +/- 4.60 38.514% * 54.5556% (0.32 10.00 1.79 7.22) = 80.482% kept T HG12 ILE 29 - HG LEU 17 11.74 +/- 4.55 11.192% * 45.2538% (0.24 10.00 2.13 7.22) = 19.400% kept HG12 ILE 68 - HG LEU 17 9.23 +/- 2.27 31.213% * 0.0611% (0.32 1.00 0.02 0.02) = 0.073% HG3 LYS+ 63 - HG LEU 17 19.04 +/- 5.11 7.443% * 0.0792% (0.41 1.00 0.02 0.02) = 0.023% QG2 VAL 62 - HG LEU 17 15.14 +/- 3.85 11.639% * 0.0502% (0.26 1.00 0.02 0.02) = 0.022% Distance limit 4.64 A violated in 12 structures by 4.04 A, kept. Peak 2633 (0.84, 1.56, 27.04 ppm): 7 chemical-shift based assignments, quality = 0.391, support = 3.87, residual support = 58.1: O T QD2 LEU 17 - HG LEU 17 2.11 +/- 0.02 56.926% * 29.3893% (0.35 10.0 10.00 4.26 65.85) = 86.839% kept T QD1 ILE 29 - HG LEU 17 10.49 +/- 4.15 2.424% * 58.4855% (0.89 1.0 10.00 1.58 7.22) = 7.359% kept T QD2 LEU 90 - HG LEU 17 9.29 +/- 6.49 7.831% * 9.8739% (0.26 1.0 10.00 0.91 7.32) = 4.013% kept QG1 VAL 94 - HG LEU 17 7.01 +/- 4.54 17.776% * 1.1644% (0.57 1.0 1.00 0.49 1.81) = 1.074% kept QD1 LEU 90 - HG LEU 17 9.43 +/- 6.65 13.416% * 1.0220% (0.23 1.0 1.00 1.05 7.32) = 0.712% kept HB ILE 101 - HG LEU 17 14.11 +/- 4.36 0.665% * 0.0475% (0.57 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 100 - HG LEU 17 10.72 +/- 2.46 0.962% * 0.0174% (0.21 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.86 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): 3 chemical-shift based assignments, quality = 0.155, support = 2.95, residual support = 18.1: O HB VAL 80 - HA VAL 80 2.80 +/- 0.25 98.615% * 99.6934% (0.16 10.0 2.95 18.10) = 99.998% kept HB2 PRO 86 - HA VAL 80 15.33 +/- 1.76 0.741% * 0.2180% (0.34 1.0 0.02 0.02) = 0.002% HG3 GLU- 64 - HA VAL 80 17.94 +/- 4.93 0.644% * 0.0886% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2647 (1.44, 0.86, 26.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2648 (1.32, 4.11, 67.63 ppm): 4 chemical-shift based assignments, quality = 0.0854, support = 1.93, residual support = 13.5: O QG2 THR 46 - HA THR 46 2.88 +/- 0.34 77.595% * 99.7762% (0.09 10.0 1.93 13.54) = 99.982% kept HB2 LYS+ 55 - HA THR 46 10.15 +/- 3.13 18.211% * 0.0591% (0.05 1.0 0.02 0.02) = 0.014% QB ALA 103 - HA THR 46 14.11 +/- 4.30 1.390% * 0.1118% (0.09 1.0 0.02 0.02) = 0.002% HB2 LEU 17 - HA THR 46 13.88 +/- 4.39 2.804% * 0.0530% (0.04 1.0 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2649 (0.91, 3.45, 67.57 ppm): 11 chemical-shift based assignments, quality = 0.179, support = 2.29, residual support = 18.0: O QG1 VAL 80 - HA VAL 80 2.26 +/- 0.27 70.125% * 96.0678% (0.18 10.0 2.30 18.10) = 99.400% kept QG2 VAL 73 - HA VAL 80 6.26 +/- 2.17 17.595% * 2.1781% (0.51 1.0 0.16 0.02) = 0.565% kept QG1 VAL 47 - HA VAL 80 12.23 +/- 4.01 3.713% * 0.2260% (0.42 1.0 0.02 0.02) = 0.012% QD1 LEU 67 - HA VAL 80 10.84 +/- 3.63 1.478% * 0.2492% (0.46 1.0 0.02 0.02) = 0.005% QD1 LEU 17 - HA VAL 80 12.50 +/- 3.78 2.615% * 0.1168% (0.21 1.0 0.02 0.02) = 0.005% QG2 VAL 105 - HA VAL 80 16.49 +/- 6.84 1.151% * 0.2138% (0.39 1.0 0.02 0.02) = 0.004% HG13 ILE 68 - HA VAL 80 13.46 +/- 2.95 0.702% * 0.2700% (0.50 1.0 0.02 0.02) = 0.003% QG2 VAL 99 - HA VAL 80 14.03 +/- 2.86 0.511% * 0.2700% (0.50 1.0 0.02 0.02) = 0.002% QG2 VAL 87 - HA VAL 80 13.47 +/- 1.73 0.505% * 0.2600% (0.48 1.0 0.02 0.02) = 0.002% QG1 VAL 105 - HA VAL 80 16.24 +/- 6.73 1.071% * 0.1062% (0.20 1.0 0.02 0.02) = 0.002% HG12 ILE 29 - HA VAL 80 17.07 +/- 3.63 0.534% * 0.0421% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.98 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 = 0.439, support = 4.23, residual support = 46.9: O HN VAL 47 - HA VAL 47 2.80 +/- 0.12 80.899% * 98.3397% (0.44 10.0 4.23 46.93) = 99.907% kept HZ2 TRP 51 - HA VAL 47 10.73 +/- 3.99 5.186% * 0.6261% (0.47 1.0 0.12 2.85) = 0.041% HZ PHE 34 - HA VAL 47 13.37 +/- 4.89 4.394% * 0.7302% (0.47 1.0 0.14 0.02) = 0.040% HN ARG+ 84 - HA VAL 47 14.05 +/- 4.58 4.641% * 0.0947% (0.42 1.0 0.02 0.02) = 0.006% QE PHE 34 - HA VAL 47 12.18 +/- 3.75 3.391% * 0.1047% (0.47 1.0 0.02 0.02) = 0.004% QD PHE 34 - HA VAL 47 13.24 +/- 2.94 1.488% * 0.1047% (0.47 1.0 0.02 0.02) = 0.002% 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): 10 chemical-shift based assignments, quality = 0.447, support = 3.9, residual support = 46.9: O QG2 VAL 47 - HA VAL 47 2.35 +/- 0.29 49.729% * 57.1627% (0.49 10.0 3.94 46.93) = 63.269% kept O QG1 VAL 47 - HA VAL 47 2.65 +/- 0.40 38.788% * 42.5358% (0.37 10.0 3.83 46.93) = 36.722% kept QG2 VAL 87 - HA VAL 47 11.71 +/- 5.96 5.156% * 0.0351% (0.30 1.0 0.02 0.02) = 0.004% QD1 LEU 67 - HA VAL 47 9.80 +/- 3.39 1.629% * 0.0376% (0.32 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HA VAL 47 11.25 +/- 3.05 1.524% * 0.0326% (0.28 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HA VAL 47 11.64 +/- 1.68 0.522% * 0.0537% (0.46 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - HA VAL 47 14.08 +/- 3.65 0.450% * 0.0614% (0.53 1.0 0.02 0.02) = 0.001% QG2 ILE 100 - HA VAL 47 12.72 +/- 3.05 1.367% * 0.0191% (0.16 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 47 15.70 +/- 4.98 0.417% * 0.0450% (0.39 1.0 0.02 0.02) = 0.000% QD1 LEU 90 - HA VAL 47 14.11 +/- 3.80 0.418% * 0.0172% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.18 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 = 0.555, support = 0.951, residual support = 0.805: HN LYS+ 32 - QD2 LEU 74 9.58 +/- 2.57 46.194% * 71.0710% (0.56 1.11 1.02) = 76.104% kept HN LYS+ 60 - QD2 LEU 74 11.85 +/- 3.80 36.437% * 27.7100% (0.54 0.45 0.11) = 23.405% kept HN ASN 57 - QD2 LEU 74 13.96 +/- 2.55 17.369% * 1.2190% (0.53 0.02 0.02) = 0.491% kept Distance limit 5.50 A violated in 14 structures by 2.56 A, kept. Peak 2668 (8.47, 0.45, 25.58 ppm): 4 chemical-shift based assignments, quality = 0.347, support = 6.72, residual support = 95.4: HN LEU 74 - QD2 LEU 74 2.57 +/- 0.95 80.775% * 98.8028% (0.35 6.72 95.43) = 99.920% kept HN GLU- 18 - QD2 LEU 74 8.08 +/- 2.53 12.125% * 0.2550% (0.30 0.02 0.02) = 0.039% HN GLY 92 - QD2 LEU 74 9.99 +/- 2.21 5.528% * 0.4585% (0.54 0.02 0.02) = 0.032% HN GLU- 107 - QD2 LEU 74 16.06 +/- 4.62 1.571% * 0.4837% (0.57 0.02 0.02) = 0.010% 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): 2 chemical-shift based assignments, quality = 0.176, support = 1.03, residual support = 4.16: HN LEU 43 - QD2 LEU 74 9.15 +/- 2.59 59.430% * 99.6609% (0.18 1.03 4.17) = 99.768% kept HN SER 27 - QD2 LEU 74 11.32 +/- 3.23 40.570% * 0.3391% (0.03 0.02 0.02) = 0.232% kept Distance limit 5.50 A violated in 14 structures by 2.63 A, kept. Peak 2671 (4.99, 0.45, 25.51 ppm): 2 chemical-shift based assignments, quality = 0.703, support = 3.7, residual support = 12.2: HA ILE 68 - QD2 LEU 74 5.65 +/- 2.16 80.623% * 99.6935% (0.70 3.71 12.25) = 99.926% kept HA PHE 34 - QD2 LEU 74 11.77 +/- 2.38 19.377% * 0.3065% (0.40 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 3 structures by 0.87 A, kept. Peak 2672 (3.72, 0.47, 25.58 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 2.3, residual support = 3.98: HA LEU 43 - QD2 LEU 74 7.86 +/- 2.53 63.938% * 92.1896% (0.28 2.39 4.17) = 95.439% kept HD3 PRO 104 - QD2 LEU 74 12.30 +/- 4.11 36.062% * 7.8104% (0.14 0.40 0.02) = 4.561% kept Distance limit 5.50 A violated in 9 structures by 1.61 A, kept. Peak 2673 (3.45, 0.48, 25.58 ppm): 8 chemical-shift based assignments, quality = 0.21, support = 0.819, residual support = 2.15: HA VAL 80 - QD2 LEU 74 7.43 +/- 1.39 17.547% * 36.9972% (0.31 0.60 0.58) = 40.846% kept HB2 SER 69 - QD2 LEU 74 7.55 +/- 2.27 17.716% * 31.0009% (0.12 1.34 5.52) = 34.556% kept HD3 PRO 31 - QD2 LEU 74 8.29 +/- 2.35 15.460% * 19.5063% (0.19 0.52 0.02) = 18.974% kept HB THR 79 - QD2 LEU 74 10.44 +/- 1.33 5.632% * 8.8141% (0.13 0.35 0.02) = 3.123% kept HA VAL 40 - QD2 LEU 74 10.55 +/- 3.13 10.580% * 1.1400% (0.28 0.02 0.02) = 0.759% kept HA ILE 48 - QD2 LEU 74 9.94 +/- 3.41 13.048% * 0.7989% (0.20 0.02 0.02) = 0.656% kept HA1 GLY 71 - QD2 LEU 74 8.47 +/- 1.31 11.308% * 0.7989% (0.20 0.02 0.02) = 0.568% kept HA VAL 62 - QD2 LEU 74 11.76 +/- 4.33 8.710% * 0.9438% (0.24 0.02 0.02) = 0.517% kept Distance limit 5.11 A violated in 1 structures by 0.41 A, kept. Peak 2674 (2.11, 0.48, 25.60 ppm): 9 chemical-shift based assignments, quality = 0.213, support = 3.21, residual support = 3.85: HB3 GLU- 75 - QD2 LEU 74 4.17 +/- 0.78 33.431% * 61.3859% (0.22 3.57 3.83) = 82.588% kept HB3 LEU 43 - QD2 LEU 74 8.19 +/- 2.66 11.020% * 26.1606% (0.23 1.48 4.17) = 11.602% kept HB2 LEU 43 - QD2 LEU 74 7.80 +/- 2.45 12.101% * 9.8974% (0.07 1.78 4.17) = 4.820% kept HB VAL 65 - QD2 LEU 74 8.19 +/- 3.89 13.020% * 1.5589% (0.15 0.13 0.02) = 0.817% kept HB2 ASP- 28 - QD2 LEU 74 9.55 +/- 3.26 11.569% * 0.1114% (0.07 0.02 0.02) = 0.052% HB VAL 47 - QD2 LEU 74 10.06 +/- 3.78 10.097% * 0.1114% (0.07 0.02 0.02) = 0.045% HB VAL 87 - QD2 LEU 74 13.48 +/- 3.40 2.397% * 0.3537% (0.23 0.02 0.02) = 0.034% HG3 GLU- 56 - QD2 LEU 74 12.97 +/- 3.10 2.122% * 0.3576% (0.23 0.02 0.02) = 0.031% HG3 GLN 102 - QD2 LEU 74 10.69 +/- 2.79 4.244% * 0.0632% (0.04 0.02 0.02) = 0.011% Distance limit 5.27 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): 8 chemical-shift based assignments, quality = 0.16, support = 3.3, residual support = 19.3: HB2 LEU 67 - QD2 LEU 74 5.27 +/- 3.67 30.727% * 53.6394% (0.16 3.93 25.43) = 73.534% kept HG3 ARG+ 84 - QD2 LEU 74 9.09 +/- 2.58 12.887% * 25.2692% (0.13 2.28 1.95) = 14.528% kept HG12 ILE 101 - QD2 LEU 74 8.07 +/- 4.32 15.126% * 11.3308% (0.16 0.83 3.68) = 7.647% kept HB3 MET 97 - QD2 LEU 74 8.19 +/- 2.08 10.014% * 8.6846% (0.19 0.54 0.02) = 3.880% kept HB3 ARG+ 22 - QD2 LEU 74 10.50 +/- 3.36 13.653% * 0.3525% (0.21 0.02 0.02) = 0.215% kept HB ILE 100 - QD2 LEU 74 7.93 +/- 3.01 11.561% * 0.2730% (0.16 0.02 0.02) = 0.141% kept HG LEU 23 - QD2 LEU 74 12.46 +/- 1.99 2.364% * 0.3065% (0.18 0.02 0.02) = 0.032% HG3 LYS+ 78 - QD2 LEU 74 8.96 +/- 1.64 3.668% * 0.1440% (0.09 0.02 0.02) = 0.024% Distance limit 4.34 A violated in 1 structures by 0.15 A, kept. Peak 2677 (1.46, 0.47, 25.55 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 4.24, residual support = 25.3: T HB3 LEU 67 - QD2 LEU 74 4.97 +/- 3.34 52.176% * 98.2476% (0.33 10.00 4.26 25.43) = 99.463% kept HB3 LYS+ 60 - QD2 LEU 74 11.46 +/- 3.59 13.330% * 1.1191% (0.20 1.00 0.37 0.11) = 0.289% kept QB ALA 70 - QD2 LEU 74 7.72 +/- 1.22 22.792% * 0.5284% (0.09 1.00 0.39 0.02) = 0.234% kept HG LEU 90 - QD2 LEU 74 11.98 +/- 3.51 8.618% * 0.0712% (0.24 1.00 0.02 0.02) = 0.012% HG3 LYS+ 55 - QD2 LEU 74 13.07 +/- 3.33 3.084% * 0.0337% (0.11 1.00 0.02 0.02) = 0.002% Distance limit 5.28 A violated in 3 structures by 0.33 A, kept. Peak 2679 (1.19, 0.47, 25.61 ppm): 5 chemical-shift based assignments, quality = 0.295, support = 4.69, residual support = 71.7: O HB2 LEU 74 - QD2 LEU 74 2.76 +/- 0.44 61.878% * 38.6013% (0.26 10.0 1.00 4.50 95.43) = 71.597% kept T HB ILE 68 - QD2 LEU 74 6.20 +/- 2.13 15.323% * 59.5383% (0.40 1.0 10.00 5.33 12.25) = 27.346% kept HB3 LYS+ 66 - QD2 LEU 74 7.26 +/- 3.81 19.384% * 1.8156% (0.27 1.0 1.00 0.89 0.02) = 1.055% kept QG2 THR 106 - QD2 LEU 74 14.20 +/- 3.72 2.162% * 0.0314% (0.21 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 59 - QD2 LEU 74 13.26 +/- 3.55 1.253% * 0.0133% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.83 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): 10 chemical-shift based assignments, quality = 0.218, support = 5.36, residual support = 20.3: QD1 LEU 67 - QD2 LEU 74 4.43 +/- 3.32 31.642% * 45.5727% (0.22 5.79 25.43) = 67.174% kept HG13 ILE 68 - QD2 LEU 74 6.58 +/- 2.15 14.992% * 37.5111% (0.19 5.39 12.25) = 26.197% kept QG1 VAL 80 - QD2 LEU 74 6.83 +/- 1.26 7.265% * 12.5890% (0.32 1.10 0.58) = 4.260% kept QG1 VAL 47 - QD2 LEU 74 8.19 +/- 3.61 13.378% * 3.5045% (0.25 0.40 0.02) = 2.184% kept QG2 VAL 47 - QD2 LEU 74 9.05 +/- 3.50 7.763% * 0.1989% (0.28 0.02 0.02) = 0.072% QG2 ILE 100 - QD2 LEU 74 7.23 +/- 2.73 14.361% * 0.0572% (0.08 0.02 0.02) = 0.038% QG1 VAL 40 - QD2 LEU 74 10.09 +/- 2.52 3.721% * 0.1836% (0.26 0.02 0.02) = 0.032% QG2 VAL 105 - QD2 LEU 74 11.54 +/- 4.01 2.877% * 0.1836% (0.26 0.02 0.02) = 0.025% QG2 VAL 87 - QD2 LEU 74 11.10 +/- 2.64 2.027% * 0.1483% (0.21 0.02 0.02) = 0.014% QD1 LEU 90 - QD2 LEU 74 10.18 +/- 2.85 1.974% * 0.0511% (0.07 0.02 0.02) = 0.005% Distance limit 4.38 A violated in 1 structures by 0.08 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 (0.40) kept Peak 2691 (-0.06, 0.47, 25.59 ppm): 1 chemical-shift based assignment, quality = 0.354, support = 4.68, residual support = 95.4: O T QD1 LEU 74 - QD2 LEU 74 2.04 +/- 0.06 100.000% *100.0000% (0.35 10.0 10.00 4.68 95.43) = 100.000% kept Distance limit 4.32 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 = 0.107, support = 0.281, residual support = 0.0739: HN THR 39 - QD1 LEU 17 11.60 +/- 3.09 14.124% * 35.7068% (0.09 0.35 0.12) = 53.276% kept HN VAL 80 - QD1 LEU 90 14.11 +/- 2.34 4.979% * 48.7097% (0.13 0.35 0.02) = 25.622% kept HN LYS+ 20 - QD1 LEU 17 8.41 +/- 1.54 21.618% * 2.8846% (0.13 0.02 0.02) = 6.588% kept HN LYS+ 20 - QD1 LEU 90 13.36 +/- 3.41 9.207% * 4.2608% (0.19 0.02 0.02) = 4.144% kept HN VAL 73 - QD1 LEU 90 9.70 +/- 3.01 17.982% * 2.1159% (0.10 0.02 0.02) = 4.019% kept HN VAL 73 - QD1 LEU 17 9.44 +/- 3.87 19.551% * 1.4325% (0.06 0.02 0.02) = 2.959% kept HN THR 39 - QD1 LEU 90 15.69 +/- 4.67 7.609% * 2.9859% (0.13 0.02 0.02) = 2.400% kept HN VAL 80 - QD1 LEU 17 14.29 +/- 3.68 4.930% * 1.9038% (0.09 0.02 0.02) = 0.992% kept Distance limit 5.32 A violated in 4 structures by 0.94 A, kept. Not enough quality. Peak unassigned. Peak 2694 (7.84, 1.40, 25.25 ppm): 6 chemical-shift based assignments, quality = 0.22, support = 0.02, residual support = 0.122: HN LYS+ 63 - HG3 LYS+ 108 22.15 +/- 7.91 18.245% * 39.5060% (0.31 0.02 0.02) = 54.632% kept HN LYS+ 63 - HG3 LYS+ 55 10.48 +/- 2.75 41.837% * 5.3462% (0.04 0.02 0.62) = 16.953% kept HD22 ASN 89 - HG3 LYS+ 108 27.60 +/- 8.67 4.995% * 29.7256% (0.23 0.02 0.02) = 11.254% kept HN THR 38 - HG3 LYS+ 108 24.17 +/- 5.21 6.839% * 18.8488% (0.15 0.02 0.02) = 9.771% kept HD22 ASN 89 - HG3 LYS+ 55 22.32 +/- 7.82 17.587% * 4.0227% (0.03 0.02 0.02) = 5.362% kept HN THR 38 - HG3 LYS+ 55 20.44 +/- 4.49 10.496% * 2.5508% (0.02 0.02 0.02) = 2.029% kept Distance limit 5.50 A violated in 16 structures by 3.63 A, eliminated. Peak unassigned. Peak 2695 (4.04, 0.90, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.117, support = 0.453, residual support = 0.155: T HB THR 38 - QD1 LEU 17 11.19 +/- 3.48 17.240% * 64.7654% (0.08 10.00 0.44 0.02) = 59.046% kept HB3 SER 85 - QD1 LEU 17 8.89 +/- 4.55 25.536% * 17.8295% (0.15 1.00 0.64 0.58) = 24.077% kept HB3 SER 85 - QD1 LEU 90 7.25 +/- 2.47 28.080% * 9.0441% (0.23 1.00 0.22 0.02) = 13.430% kept HB THR 38 - QD1 LEU 90 15.42 +/- 5.25 7.003% * 6.9915% (0.12 1.00 0.32 0.02) = 2.589% kept HB2 SER 49 - QD1 LEU 17 12.90 +/- 4.76 12.225% * 1.1447% (0.04 1.00 0.15 0.02) = 0.740% kept HB2 SER 49 - QD1 LEU 90 14.25 +/- 4.99 9.917% * 0.2247% (0.06 1.00 0.02 0.02) = 0.118% kept Distance limit 5.42 A violated in 6 structures by 1.08 A, kept. Not enough quality. Peak unassigned. Peak 2696 (3.50, 1.95, 25.37 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 3.23, residual support = 4.2: HA1 GLY 30 - HG3 PRO 31 4.97 +/- 0.63 48.181% * 70.6760% (0.60 3.77 5.16) = 77.555% kept HB3 SER 69 - HG3 PRO 31 6.56 +/- 2.10 33.658% * 29.2277% (0.69 1.35 0.90) = 22.405% kept HA LYS+ 44 - HG3 PRO 31 9.97 +/- 3.02 18.161% * 0.0962% (0.15 0.02 0.21) = 0.040% Distance limit 5.44 A violated in 0 structures by 0.01 A, kept. Peak 2697 (3.49, 1.77, 25.40 ppm): 4 chemical-shift based assignments, quality = 0.234, support = 4.2, residual support = 20.2: O T HD3 PRO 31 - HG2 PRO 31 2.65 +/- 0.29 67.354% * 37.6596% (0.13 10.0 10.00 4.10 25.68) = 74.817% kept HA1 GLY 30 - HG2 PRO 31 5.01 +/- 0.57 12.443% * 47.2646% (0.57 1.0 1.00 5.60 5.16) = 17.348% kept HB3 SER 69 - HG2 PRO 31 6.44 +/- 1.91 17.654% * 15.0423% (0.51 1.0 1.00 1.98 0.90) = 7.833% kept HA1 GLY 71 - HG2 PRO 31 9.26 +/- 2.28 2.549% * 0.0335% (0.11 1.0 1.00 0.02 0.02) = 0.003% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2698 (2.27, 0.90, 25.33 ppm): 6 chemical-shift based assignments, quality = 0.0381, support = 0.662, residual support = 0.359: T HB2 PRO 86 - QD1 LEU 17 11.51 +/- 5.10 21.838% * 43.9536% (0.02 10.00 0.35 0.02) = 47.499% kept HB2 PRO 86 - QD1 LEU 90 8.09 +/- 2.86 37.271% * 18.2688% (0.03 1.00 1.22 1.03) = 33.695% kept HB VAL 80 - QD1 LEU 90 13.80 +/- 2.34 9.310% * 26.9728% (0.09 1.00 0.56 0.02) = 12.427% kept HB VAL 80 - QD1 LEU 17 14.21 +/- 3.65 12.104% * 10.1059% (0.08 1.00 0.25 0.02) = 6.053% kept HG2 GLU- 56 - QD1 LEU 17 15.97 +/- 4.75 13.275% * 0.3180% (0.03 1.00 0.02 0.02) = 0.209% kept HG2 GLU- 56 - QD1 LEU 90 18.35 +/- 4.45 6.203% * 0.3808% (0.04 1.00 0.02 0.02) = 0.117% kept Distance limit 5.13 A violated in 9 structures by 1.87 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): 5 chemical-shift based assignments, quality = 0.503, support = 3.16, residual support = 25.7: O T HG3 PRO 31 - HG2 PRO 31 1.75 +/- 0.00 77.898% * 98.8947% (0.50 10.0 10.00 3.16 25.68) = 99.915% kept T HB3 LYS+ 55 - HG2 PRO 31 13.67 +/- 4.31 6.491% * 0.9565% (0.49 1.0 10.00 0.02 0.02) = 0.081% HB ILE 29 - HG2 PRO 31 5.91 +/- 2.16 14.503% * 0.0193% (0.10 1.0 1.00 0.02 0.20) = 0.004% HB2 GLU- 75 - HG2 PRO 31 12.21 +/- 3.82 0.895% * 0.0757% (0.39 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HG2 PRO 31 16.97 +/- 4.15 0.213% * 0.0537% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.12 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): 2 chemical-shift based assignments, quality = 0.611, support = 0.02, residual support = 0.0838: HB ILE 48 - QD2 LEU 17 11.41 +/- 4.41 58.239% * 60.5077% (0.69 0.02 0.11) = 68.119% kept HB3 GLU- 50 - QD2 LEU 17 12.86 +/- 3.52 41.761% * 39.4923% (0.45 0.02 0.02) = 31.881% kept Distance limit 5.09 A violated in 15 structures by 5.10 A, eliminated. Peak unassigned. Peak 2705 (0.73, 3.44, 66.58 ppm): 16 chemical-shift based assignments, quality = 0.26, support = 2.19, residual support = 21.3: O QG2 VAL 40 - HA VAL 40 2.67 +/- 0.47 50.061% * 76.1472% (0.25 10.0 2.24 21.95) = 96.457% kept HG3 LYS+ 66 - HA VAL 62 10.17 +/- 3.26 7.365% * 8.6021% (0.75 1.0 0.75 0.27) = 1.603% kept QG2 ILE 48 - HA VAL 62 10.00 +/- 4.80 7.170% * 7.0340% (0.43 1.0 1.05 6.26) = 1.276% kept QD1 ILE 68 - HA VAL 62 12.36 +/- 3.14 2.697% * 5.4197% (0.89 1.0 0.39 0.02) = 0.370% kept HG3 LYS+ 44 - HA VAL 40 6.59 +/- 1.56 6.089% * 0.9584% (0.04 1.0 1.51 1.76) = 0.148% kept HG3 LYS+ 44 - HA VAL 62 15.26 +/- 5.13 3.694% * 0.9185% (0.14 1.0 0.43 0.02) = 0.086% QG2 VAL 40 - HA VAL 62 15.29 +/- 5.01 3.486% * 0.2535% (0.82 1.0 0.02 0.02) = 0.022% QD1 ILE 68 - HA VAL 40 6.85 +/- 1.46 6.658% * 0.0825% (0.27 1.0 0.02 0.02) = 0.014% HG LEU 74 - HA VAL 40 13.23 +/- 3.53 4.225% * 0.0661% (0.21 1.0 0.02 0.02) = 0.007% QG2 ILE 101 - HA VAL 62 12.22 +/- 4.81 2.697% * 0.1031% (0.34 1.0 0.02 0.02) = 0.007% HG LEU 74 - HA VAL 62 14.76 +/- 5.03 0.933% * 0.2199% (0.72 1.0 0.02 0.02) = 0.005% HG3 LYS+ 66 - HA VAL 40 12.37 +/- 2.71 1.124% * 0.0689% (0.22 1.0 0.02 0.02) = 0.002% HG2 PRO 59 - HA VAL 62 10.37 +/- 1.67 1.193% * 0.0424% (0.14 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HA VAL 40 12.41 +/- 3.15 1.290% * 0.0310% (0.10 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HA VAL 40 11.46 +/- 1.87 0.930% * 0.0402% (0.13 1.0 0.02 0.02) = 0.001% HG2 PRO 59 - HA VAL 40 18.71 +/- 5.01 0.387% * 0.0127% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2706 (0.69, 1.77, 25.28 ppm): 8 chemical-shift based assignments, quality = 0.334, support = 1.07, residual support = 3.28: QD1 ILE 19 - HG2 PRO 31 5.55 +/- 1.75 23.893% * 65.1833% (0.34 1.33 3.47) = 71.270% kept HG12 ILE 19 - HG2 PRO 31 5.84 +/- 1.87 21.368% * 23.6442% (0.34 0.48 3.47) = 23.120% kept HG LEU 67 - HG2 PRO 31 8.73 +/- 2.35 12.010% * 7.4414% (0.22 0.23 0.02) = 4.090% kept QG2 VAL 94 - HG2 PRO 31 7.59 +/- 3.00 18.707% * 0.9856% (0.34 0.02 0.02) = 0.844% kept QG2 ILE 101 - HG2 PRO 31 10.41 +/- 1.85 4.486% * 1.2905% (0.11 0.08 0.02) = 0.265% kept HG2 PRO 59 - HG2 PRO 31 17.08 +/- 4.43 8.977% * 0.5978% (0.21 0.02 0.02) = 0.246% kept QG1 VAL 62 - HG2 PRO 31 14.08 +/- 3.16 3.117% * 0.6376% (0.22 0.02 0.02) = 0.091% QG2 ILE 48 - HG2 PRO 31 9.33 +/- 2.10 7.443% * 0.2194% (0.08 0.02 0.14) = 0.075% 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 = 0.0429, support = 2.82, residual support = 11.9: HN PHE 21 - HG2 LYS+ 20 4.12 +/- 0.74 53.962% * 30.4538% (0.03 3.72 16.37) = 64.281% kept HN MET 97 - HG2 LYS+ 20 8.10 +/- 1.84 14.551% * 39.0821% (0.09 1.35 6.08) = 22.244% kept HN ARG+ 22 - HG2 LYS+ 20 6.99 +/- 1.22 12.678% * 17.2659% (0.04 1.31 0.37) = 8.562% kept HN LEU 17 - HG2 LYS+ 20 9.32 +/- 2.23 13.661% * 6.7726% (0.09 0.23 0.02) = 3.619% kept HN THR 96 - HG2 LYS+ 20 10.41 +/- 2.10 5.147% * 6.4256% (0.03 0.58 0.02) = 1.294% 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): 4 chemical-shift based assignments, quality = 0.0841, support = 0.02, residual support = 0.02: HN ASN 76 - HG3 LYS+ 108 22.31 +/- 7.74 25.325% * 41.6332% (0.12 0.02 0.02) = 40.838% kept HN GLU- 50 - HG3 LYS+ 108 20.83 +/- 7.03 29.197% * 25.2518% (0.07 0.02 0.02) = 28.556% kept HN VAL 99 - HG3 LYS+ 108 20.20 +/- 5.69 27.755% * 20.2650% (0.06 0.02 0.02) = 21.785% kept HN ALA 91 - HG3 LYS+ 108 25.98 +/- 8.10 17.723% * 12.8500% (0.04 0.02 0.02) = 8.821% kept Distance limit 5.50 A violated in 19 structures by 8.81 A, eliminated. Peak unassigned. Peak 2712 (4.79, 0.90, 24.99 ppm): 2 chemical-shift based assignments, quality = 0.0343, support = 0.02, residual support = 0.02: HA GLU- 107 - QD1 LEU 17 18.52 +/- 6.18 58.423% * 48.7724% (0.03 0.02 0.02) = 57.225% kept HA GLU- 107 - QD1 LEU 90 22.98 +/- 7.32 41.577% * 51.2276% (0.04 0.02 0.02) = 42.775% kept Distance limit 5.50 A violated in 18 structures by 11.54 A, eliminated. Peak unassigned. Peak 2713 (4.52, 1.41, 25.08 ppm): 6 chemical-shift based assignments, quality = 0.467, support = 0.02, residual support = 0.02: HA LYS+ 78 - HG3 LYS+ 108 23.42 +/- 9.70 13.182% * 35.2768% (0.80 0.02 0.02) = 28.351% kept HA LYS+ 55 - HG3 LYS+ 108 20.86 +/- 8.50 21.606% * 17.5180% (0.40 0.02 0.02) = 23.075% kept HB THR 46 - HG3 LYS+ 108 21.28 +/- 6.30 17.235% * 17.5180% (0.40 0.02 0.02) = 18.406% kept HA LEU 17 - HG3 LYS+ 108 21.90 +/- 6.64 20.235% * 12.2763% (0.28 0.02 0.02) = 15.145% kept HA THR 79 - HG3 LYS+ 108 24.37 +/- 9.88 14.896% * 11.1081% (0.25 0.02 0.02) = 10.088% kept HA SER 77 - HG3 LYS+ 108 22.68 +/- 8.85 12.845% * 6.3029% (0.14 0.02 0.02) = 4.936% kept Distance limit 5.50 A violated in 19 structures by 7.55 A, eliminated. Peak unassigned. Peak 2714 (4.50, 1.28, 25.06 ppm): 10 chemical-shift based assignments, quality = 0.537, support = 0.671, residual support = 0.47: HB THR 46 - HG2 LYS+ 32 12.38 +/- 4.38 18.261% * 29.8959% (0.87 0.32 0.02) = 40.843% kept HA SER 77 - HG2 LYS+ 81 11.08 +/- 2.70 14.437% * 27.4840% (0.20 1.30 1.02) = 29.685% kept HA ASN 76 - HG2 LYS+ 81 9.71 +/- 2.76 19.416% * 10.9712% (0.13 0.77 0.99) = 15.937% kept HA LYS+ 55 - HG2 LYS+ 32 18.04 +/- 4.53 5.502% * 26.4417% (0.87 0.28 0.02) = 10.885% kept HA LYS+ 78 - HG2 LYS+ 81 9.41 +/- 1.53 16.613% * 0.8903% (0.06 0.14 0.02) = 1.107% kept HA SER 77 - HG2 LYS+ 32 17.62 +/- 3.67 4.081% * 1.7078% (0.79 0.02 0.02) = 0.521% kept HA ASN 76 - HG2 LYS+ 32 17.58 +/- 4.12 4.782% * 1.1550% (0.54 0.02 0.02) = 0.413% kept HB THR 46 - HG2 LYS+ 81 18.84 +/- 4.95 7.951% * 0.4623% (0.22 0.02 0.02) = 0.275% kept HA LYS+ 78 - HG2 LYS+ 32 19.04 +/- 4.36 4.815% * 0.5295% (0.25 0.02 0.02) = 0.191% kept HA LYS+ 55 - HG2 LYS+ 81 22.83 +/- 5.14 4.141% * 0.4623% (0.22 0.02 0.02) = 0.143% kept Distance limit 5.50 A violated in 12 structures by 1.63 A, kept. Peak 2715 (4.35, 1.44, 25.03 ppm): 9 chemical-shift based assignments, quality = 0.294, support = 0.02, residual support = 0.02: T HA ALA 37 - HG3 LYS+ 108 25.21 +/- 5.57 9.155% * 40.2953% (0.16 10.00 0.02 0.02) = 34.850% kept HA1 GLY 26 - HG3 LYS+ 108 21.53 +/- 7.53 13.386% * 13.0265% (0.53 1.00 0.02 0.02) = 16.472% kept HA2 GLY 26 - HG3 LYS+ 108 21.35 +/- 7.31 13.037% * 10.4540% (0.42 1.00 0.02 0.02) = 12.874% kept HB THR 61 - HG3 LYS+ 108 21.91 +/- 7.42 11.051% * 8.9679% (0.36 1.00 0.02 0.02) = 9.362% kept HA VAL 94 - HG3 LYS+ 108 26.05 +/- 7.02 9.039% * 7.9185% (0.32 1.00 0.02 0.02) = 6.761% kept HA THR 38 - HG3 LYS+ 108 24.11 +/- 4.66 9.369% * 6.3548% (0.26 1.00 0.02 0.02) = 5.624% kept HA LYS+ 60 - HG3 LYS+ 108 21.43 +/- 7.78 11.157% * 4.8999% (0.20 1.00 0.02 0.02) = 5.164% kept HA ASN 57 - HG3 LYS+ 108 21.26 +/- 9.21 14.423% * 3.6299% (0.15 1.00 0.02 0.02) = 4.945% kept HA SER 88 - HG3 LYS+ 108 26.39 +/- 7.58 9.382% * 4.4533% (0.18 1.00 0.02 0.02) = 3.947% kept Distance limit 5.41 A violated in 20 structures by 6.55 A, eliminated. Peak unassigned. Peak 2716 (4.36, 1.33, 25.04 ppm): 20 chemical-shift based assignments, quality = 0.341, support = 0.57, residual support = 0.0212: HA2 GLY 26 - HG3 LYS+ 20 10.55 +/- 1.81 11.554% * 69.1925% (0.36 1.00 0.67 0.02) = 84.668% kept T HA SER 88 - HG3 LYS+ 20 16.94 +/- 3.30 4.050% * 12.7782% (0.23 10.00 0.02 0.02) = 5.481% kept HA1 GLY 26 - HG3 LYS+ 20 11.06 +/- 2.09 10.622% * 1.9448% (0.34 1.00 0.02 0.02) = 2.188% kept T HA SER 88 - HG3 LYS+ 81 17.68 +/- 2.34 2.657% * 4.5099% (0.08 10.00 0.02 0.02) = 1.269% kept HA THR 38 - HG3 LYS+ 20 13.68 +/- 2.52 6.738% * 1.6101% (0.28 1.00 0.02 0.02) = 1.149% kept HA LYS+ 60 - HG3 LYS+ 20 14.98 +/- 3.85 5.921% * 1.3629% (0.24 1.00 0.02 0.02) = 0.855% kept HA ALA 37 - HG3 LYS+ 20 14.64 +/- 2.85 6.272% * 1.1928% (0.21 1.00 0.02 0.02) = 0.792% kept HA ASN 57 - HG3 LYS+ 20 17.25 +/- 4.46 6.157% * 1.1084% (0.20 1.00 0.02 0.02) = 0.723% kept HA VAL 94 - HG3 LYS+ 20 12.75 +/- 2.66 8.563% * 0.7186% (0.13 1.00 0.02 0.21) = 0.652% kept HB THR 61 - HG3 LYS+ 20 15.39 +/- 4.52 6.197% * 0.8661% (0.15 1.00 0.02 0.02) = 0.568% kept HA TRP 51 - HG3 LYS+ 20 13.64 +/- 2.28 6.521% * 0.6502% (0.11 1.00 0.02 0.02) = 0.449% kept HA1 GLY 26 - HG3 LYS+ 81 23.00 +/- 6.62 4.387% * 0.6864% (0.12 1.00 0.02 0.02) = 0.319% kept HA2 GLY 26 - HG3 LYS+ 81 22.67 +/- 6.20 3.714% * 0.7288% (0.13 1.00 0.02 0.02) = 0.287% kept HA VAL 94 - HG3 LYS+ 81 16.66 +/- 3.57 4.319% * 0.2536% (0.04 1.00 0.02 0.02) = 0.116% kept HA LYS+ 60 - HG3 LYS+ 81 20.60 +/- 4.92 2.142% * 0.4810% (0.08 1.00 0.02 0.02) = 0.109% kept HB THR 61 - HG3 LYS+ 81 20.84 +/- 6.43 3.265% * 0.3057% (0.05 1.00 0.02 0.02) = 0.106% kept HA THR 38 - HG3 LYS+ 81 22.01 +/- 4.59 1.634% * 0.5682% (0.10 1.00 0.02 0.02) = 0.098% HA TRP 51 - HG3 LYS+ 81 23.51 +/- 4.89 2.952% * 0.2295% (0.04 1.00 0.02 0.02) = 0.072% HA ASN 57 - HG3 LYS+ 81 25.36 +/- 5.72 1.234% * 0.3912% (0.07 1.00 0.02 0.02) = 0.051% HA ALA 37 - HG3 LYS+ 81 23.79 +/- 4.41 1.102% * 0.4210% (0.07 1.00 0.02 0.02) = 0.049% Distance limit 5.49 A violated in 14 structures by 2.16 A, kept. Peak 2717 (4.30, 0.91, 25.09 ppm): 20 chemical-shift based assignments, quality = 0.311, support = 1.39, residual support = 6.44: HA LEU 90 - QD1 LEU 17 7.91 +/- 6.94 19.790% * 52.4355% (0.35 1.68 7.32) = 64.474% kept HA ILE 29 - QD1 LEU 17 9.13 +/- 4.27 15.499% * 23.9895% (0.27 1.00 7.22) = 23.101% kept HA SER 85 - QD1 LEU 17 9.18 +/- 4.84 10.730% * 8.7160% (0.11 0.90 0.58) = 5.811% kept HA PRO 104 - QD1 LEU 17 15.35 +/- 5.66 8.547% * 8.1596% (0.37 0.25 0.02) = 4.333% kept HA ARG+ 84 - QD1 LEU 17 9.61 +/- 4.89 5.793% * 3.4137% (0.08 0.50 1.34) = 1.229% kept HA ALA 91 - QD1 LEU 17 9.07 +/- 5.84 7.184% * 1.7564% (0.12 0.16 0.89) = 0.784% kept HA THR 106 - QD1 LEU 17 17.65 +/- 6.02 3.940% * 0.5313% (0.30 0.02 0.02) = 0.130% kept HA PRO 52 - QD1 LEU 17 16.12 +/- 5.26 5.168% * 0.1933% (0.11 0.02 0.02) = 0.062% HA VAL 65 - QD1 LEU 17 13.74 +/- 4.01 2.354% * 0.1548% (0.09 0.02 0.02) = 0.023% HA PRO 104 - HG3 LYS+ 63 17.83 +/- 6.78 2.308% * 0.0889% (0.05 0.02 0.02) = 0.013% HD3 PRO 59 - QD1 LEU 17 17.35 +/- 5.54 0.684% * 0.1933% (0.11 0.02 0.02) = 0.008% HA PRO 52 - HG3 LYS+ 63 13.58 +/- 5.13 4.205% * 0.0261% (0.01 0.02 0.02) = 0.007% HD3 PRO 59 - HG3 LYS+ 63 10.71 +/- 2.82 3.659% * 0.0261% (0.01 0.02 0.02) = 0.006% HA LEU 90 - HG3 LYS+ 63 19.70 +/- 5.72 0.840% * 0.0843% (0.05 0.02 0.02) = 0.004% HA VAL 65 - HG3 LYS+ 63 8.16 +/- 1.08 2.804% * 0.0209% (0.01 0.02 0.02) = 0.004% HA ARG+ 84 - HG3 LYS+ 63 18.82 +/- 6.06 2.890% * 0.0186% (0.01 0.02 0.02) = 0.003% HA ALA 91 - HG3 LYS+ 63 19.50 +/- 5.90 1.806% * 0.0290% (0.02 0.02 0.02) = 0.003% HA THR 106 - HG3 LYS+ 63 20.96 +/- 7.34 0.548% * 0.0718% (0.04 0.02 0.02) = 0.002% HA ILE 29 - HG3 LYS+ 63 17.23 +/- 3.45 0.405% * 0.0646% (0.04 0.02 0.02) = 0.002% HA SER 85 - HG3 LYS+ 63 18.97 +/- 6.42 0.845% * 0.0261% (0.01 0.02 0.02) = 0.001% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2718 (4.27, 1.43, 25.01 ppm): 12 chemical-shift based assignments, quality = 0.287, support = 3.34, residual support = 39.7: O HA LYS+ 108 - HG3 LYS+ 108 2.77 +/- 0.55 85.699% * 92.1831% (0.29 10.0 3.35 39.90) = 99.480% kept HA THR 106 - HG3 LYS+ 108 8.48 +/- 1.04 6.435% * 6.2167% (0.24 1.0 1.61 0.15) = 0.504% kept HD3 PRO 59 - HG3 LYS+ 108 21.73 +/- 9.33 1.480% * 0.1784% (0.56 1.0 0.02 0.02) = 0.003% HA VAL 65 - HG3 LYS+ 108 21.97 +/- 6.18 1.235% * 0.1898% (0.59 1.0 0.02 0.02) = 0.003% HA SER 85 - HG3 LYS+ 108 24.12 +/- 8.00 0.908% * 0.1784% (0.56 1.0 0.02 0.02) = 0.002% HA PRO 52 - HG3 LYS+ 108 21.20 +/- 7.50 0.810% * 0.1784% (0.56 1.0 0.02 0.02) = 0.002% HA GLU- 56 - HG3 LYS+ 108 20.79 +/- 7.80 0.823% * 0.1717% (0.53 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HG3 LYS+ 108 21.72 +/- 7.01 0.537% * 0.2015% (0.63 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HG3 LYS+ 108 23.77 +/- 7.93 0.453% * 0.1945% (0.61 1.0 0.02 0.02) = 0.001% HA PRO 59 - HG3 LYS+ 108 22.39 +/- 8.68 0.912% * 0.0845% (0.26 1.0 0.02 0.02) = 0.001% HA ALA 91 - HG3 LYS+ 108 26.01 +/- 7.47 0.326% * 0.1717% (0.53 1.0 0.02 0.02) = 0.001% HA LEU 90 - HG3 LYS+ 108 26.18 +/- 8.39 0.383% * 0.0513% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 2719 (3.44, 3.44, 66.51 ppm): 2 diagonal assignments: HA VAL 62 - HA VAL 62 (0.96) kept HA VAL 40 - HA VAL 40 (0.07) kept Peak 2720 (3.45, 0.89, 25.09 ppm): 16 chemical-shift based assignments, quality = 0.122, support = 0.271, residual support = 0.0487: T HA VAL 80 - QD1 LEU 17 12.50 +/- 3.78 6.056% * 40.3504% (0.12 10.00 0.34 0.02) = 37.800% kept T HA ILE 48 - QD1 LEU 17 12.34 +/- 4.71 9.449% * 20.4390% (0.07 10.00 0.28 0.11) = 29.875% kept T HA VAL 40 - QD1 LEU 17 11.09 +/- 2.82 7.060% * 15.8294% (0.12 10.00 0.14 0.02) = 17.289% kept HA VAL 80 - QD1 LEU 90 12.47 +/- 2.21 4.336% * 11.6591% (0.29 1.00 0.40 0.02) = 7.820% kept T HA VAL 62 - QD1 LEU 17 15.46 +/- 4.20 5.888% * 1.7499% (0.09 10.00 0.02 0.02) = 1.594% kept HA VAL 40 - QD1 LEU 90 15.15 +/- 3.79 3.328% * 2.7662% (0.28 1.00 0.10 0.02) = 1.424% kept HA VAL 62 - QD1 LEU 90 17.26 +/- 4.81 3.089% * 2.0726% (0.21 1.00 0.10 0.02) = 0.990% kept HB THR 79 - QD1 LEU 90 14.41 +/- 2.69 2.578% * 2.3352% (0.11 1.00 0.21 0.02) = 0.931% kept HB2 SER 69 - QD1 LEU 90 12.00 +/- 3.92 3.612% * 0.7656% (0.10 1.00 0.08 0.02) = 0.428% kept HD3 PRO 31 - QD1 LEU 17 7.99 +/- 2.87 15.182% * 0.1559% (0.08 1.00 0.02 0.22) = 0.366% kept HA1 GLY 71 - QD1 LEU 17 9.12 +/- 3.83 13.916% * 0.1655% (0.08 1.00 0.02 0.02) = 0.356% kept HA1 GLY 71 - QD1 LEU 90 9.51 +/- 3.21 5.690% * 0.3997% (0.20 1.00 0.02 0.02) = 0.352% kept HD3 PRO 31 - QD1 LEU 90 13.44 +/- 4.93 4.677% * 0.3764% (0.19 1.00 0.02 0.02) = 0.272% kept HA ILE 48 - QD1 LEU 90 12.97 +/- 4.48 3.949% * 0.3529% (0.18 1.00 0.02 0.02) = 0.216% kept HB THR 79 - QD1 LEU 17 14.83 +/- 3.95 2.236% * 0.4999% (0.05 1.00 0.11 0.02) = 0.173% kept HB2 SER 69 - QD1 LEU 17 9.47 +/- 2.83 8.955% * 0.0822% (0.04 1.00 0.02 0.02) = 0.114% kept Distance limit 5.24 A violated in 2 structures by 0.47 A, kept. Not enough quality. Peak unassigned. Peak 2721 (2.96, 1.42, 25.07 ppm): 2 chemical-shift based assignments, quality = 0.393, support = 0.02, residual support = 0.02: HB2 PHE 21 - HG3 LYS+ 108 20.81 +/- 5.30 53.953% * 77.3235% (0.46 0.02 0.02) = 79.981% kept HB3 ASN 76 - HG3 LYS+ 108 23.31 +/- 8.46 46.047% * 22.6765% (0.13 0.02 0.02) = 20.019% kept Distance limit 5.41 A violated in 20 structures by 11.82 A, eliminated. Peak unassigned. Peak 2722 (2.92, 1.34, 25.00 ppm): 8 chemical-shift based assignments, quality = 0.172, support = 2.57, residual support = 63.8: O HE3 LYS+ 81 - HG3 LYS+ 81 2.44 +/- 0.34 69.165% * 75.7039% (0.17 10.0 2.53 68.27) = 93.052% kept HB2 HIS+ 98 - HG3 LYS+ 20 6.11 +/- 2.32 17.454% * 19.6770% (0.25 1.0 3.46 3.10) = 6.104% kept HG3 MET 97 - HG3 LYS+ 20 7.51 +/- 2.41 11.737% * 4.0281% (0.34 1.0 0.52 6.08) = 0.840% kept HE3 LYS+ 60 - HG3 LYS+ 20 14.37 +/- 3.44 0.844% * 0.1563% (0.34 1.0 0.02 0.02) = 0.002% HE3 LYS+ 60 - HG3 LYS+ 81 21.27 +/- 3.67 0.195% * 0.1245% (0.27 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HG3 LYS+ 81 20.59 +/- 3.18 0.183% * 0.1245% (0.27 1.0 0.02 0.02) = 0.000% HE3 LYS+ 81 - HG3 LYS+ 20 21.15 +/- 4.30 0.233% * 0.0950% (0.21 1.0 0.02 0.02) = 0.000% HB2 HIS+ 98 - HG3 LYS+ 81 22.48 +/- 4.37 0.189% * 0.0906% (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 2723 (2.90, 1.29, 24.93 ppm): 10 chemical-shift based assignments, quality = 0.494, support = 2.76, residual support = 68.3: O HE3 LYS+ 81 - HG2 LYS+ 81 3.09 +/- 0.54 79.928% * 99.4029% (0.49 10.0 2.76 68.27) = 99.981% kept HB2 HIS+ 98 - HG2 LYS+ 32 10.16 +/- 2.43 6.905% * 0.1161% (0.58 1.0 0.02 0.02) = 0.010% HG3 MET 97 - HG2 LYS+ 32 8.85 +/- 2.78 9.026% * 0.0502% (0.25 1.0 0.02 0.02) = 0.006% HE3 LYS+ 60 - HG2 LYS+ 32 16.73 +/- 4.43 1.042% * 0.0600% (0.30 1.0 0.02 0.02) = 0.001% HE3 LYS+ 81 - HG2 LYS+ 32 22.15 +/- 5.30 0.422% * 0.1266% (0.63 1.0 0.02 0.02) = 0.001% HB2 HIS+ 98 - HG2 LYS+ 81 21.84 +/- 4.08 0.509% * 0.0912% (0.45 1.0 0.02 0.02) = 0.001% HB3 ASN 57 - HG2 LYS+ 32 20.86 +/- 5.50 0.974% * 0.0372% (0.18 1.0 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 LYS+ 81 20.81 +/- 3.06 0.417% * 0.0471% (0.23 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HG2 LYS+ 81 19.99 +/- 3.29 0.476% * 0.0394% (0.20 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HG2 LYS+ 81 25.22 +/- 5.23 0.301% * 0.0292% (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 2727 (2.06, 3.43, 66.46 ppm): 14 chemical-shift based assignments, quality = 0.371, support = 3.11, residual support = 45.7: O T HB VAL 62 - HA VAL 62 2.48 +/- 0.28 70.368% * 96.0233% (0.37 10.0 10.00 3.11 46.02) = 99.200% kept T HB2 LEU 43 - HA VAL 40 4.91 +/- 0.94 17.178% * 3.1022% (0.01 1.0 10.00 2.46 6.32) = 0.782% kept HB2 GLU- 45 - HA VAL 62 13.57 +/- 4.41 2.146% * 0.1604% (0.63 1.0 1.00 0.02 0.02) = 0.005% HG3 ARG+ 53 - HA VAL 62 14.33 +/- 4.22 1.539% * 0.2209% (0.86 1.0 1.00 0.02 0.02) = 0.005% HB3 GLU- 75 - HA VAL 62 15.19 +/- 6.25 1.217% * 0.1981% (0.77 1.0 1.00 0.02 0.02) = 0.004% T HB VAL 62 - HA VAL 40 17.24 +/- 5.42 1.119% * 0.0728% (0.03 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 86 - HA VAL 62 19.55 +/- 6.52 0.552% * 0.0960% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 43 - HA VAL 62 14.23 +/- 4.04 1.004% * 0.0409% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HA VAL 62 21.30 +/- 7.47 1.058% * 0.0316% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 40 14.33 +/- 4.70 1.352% * 0.0150% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HA VAL 40 9.66 +/- 1.23 1.363% * 0.0122% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA VAL 40 15.94 +/- 3.67 0.645% * 0.0168% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 40 17.74 +/- 4.04 0.318% * 0.0073% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HA VAL 40 21.87 +/- 4.14 0.141% * 0.0024% (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 2739 (1.67, 1.43, 24.98 ppm): 5 chemical-shift based assignments, quality = 0.351, support = 0.02, residual support = 0.02: HD3 LYS+ 55 - HG3 LYS+ 108 21.09 +/- 7.85 26.213% * 28.9576% (0.41 0.02 0.02) = 38.354% kept HB3 LYS+ 81 - HG3 LYS+ 108 26.12 +/- 9.73 15.677% * 33.4575% (0.48 0.02 0.02) = 26.503% kept HG3 ARG+ 84 - HG3 LYS+ 108 23.98 +/- 8.06 15.965% * 18.2399% (0.26 0.02 0.02) = 14.713% kept HB3 MET 97 - HG3 LYS+ 108 21.87 +/- 5.45 19.450% * 10.7004% (0.15 0.02 0.02) = 10.516% kept HB3 ARG+ 22 - HG3 LYS+ 108 20.80 +/- 5.97 22.695% * 8.6447% (0.12 0.02 0.02) = 9.913% kept Distance limit 3.02 A violated in 20 structures by 10.70 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): 6 chemical-shift based assignments, quality = 0.0826, support = 0.02, residual support = 0.0851: QG2 THR 106 - HG3 LYS+ 108 7.98 +/- 1.46 47.883% * 17.9527% (0.08 0.02 0.15) = 48.919% kept HG3 PRO 59 - HG3 LYS+ 108 22.32 +/- 9.40 13.175% * 29.5990% (0.13 0.02 0.02) = 22.192% kept QB ALA 33 - HG3 LYS+ 108 18.24 +/- 7.07 13.716% * 12.8066% (0.06 0.02 0.02) = 9.996% kept HB3 LYS+ 66 - HG3 LYS+ 108 21.70 +/- 6.04 9.282% * 12.8066% (0.06 0.02 0.02) = 6.765% kept HG3 LYS+ 32 - HG3 LYS+ 108 21.19 +/- 7.89 8.611% * 12.8066% (0.06 0.02 0.02) = 6.275% kept HB2 LEU 74 - HG3 LYS+ 108 22.41 +/- 6.41 7.333% * 14.0283% (0.06 0.02 0.02) = 5.854% kept Distance limit 4.01 A violated in 17 structures by 3.41 A, eliminated. Peak unassigned. Peak 2783 (1.04, 1.03, 24.97 ppm): 1 chemical-shift based assignment, quality = 0.0289, support = 3.86, residual support = 24.0: HG13 ILE 100 - HG2 LYS+ 20 3.71 +/- 2.84 100.000% *100.0000% (0.03 3.86 23.99) = 100.000% kept Distance limit 3.46 A violated in 1 structures by 0.79 A, kept. Peak 2798 (0.87, 0.86, 25.07 ppm): 1 diagonal assignment: QD1 LEU 90 - QD1 LEU 90 (0.94) kept Peak 2813 (0.42, 3.44, 66.50 ppm): 4 chemical-shift based assignments, quality = 0.428, support = 2.55, residual support = 6.25: T QD1 ILE 48 - HA VAL 62 9.55 +/- 5.51 38.507% * 94.8165% (0.43 10.00 2.59 6.26) = 97.626% kept HG12 ILE 48 - HA VAL 62 11.85 +/- 5.69 16.862% * 5.0572% (0.43 1.00 1.07 6.26) = 2.280% kept T QD1 ILE 48 - HA VAL 40 10.59 +/- 1.83 29.048% * 0.1148% (0.05 10.00 0.02 0.02) = 0.089% HG12 ILE 48 - HA VAL 40 12.84 +/- 2.03 15.583% * 0.0115% (0.05 1.00 0.02 0.02) = 0.005% Distance limit 5.46 A violated in 12 structures by 4.17 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): 2 chemical-shift based assignments, quality = 0.155, support = 3.73, residual support = 43.0: O HA LYS+ 72 - HG3 LYS+ 72 2.78 +/- 0.62 99.624% * 99.8252% (0.15 10.0 3.73 42.95) = 99.999% kept HA ASP- 25 - HG3 LYS+ 72 21.15 +/- 3.57 0.376% * 0.1748% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2827 (4.54, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2828 (4.48, 1.13, 24.84 ppm): 11 chemical-shift based assignments, quality = 0.52, support = 3.73, residual support = 42.8: O HA LYS+ 32 - HG3 LYS+ 32 3.46 +/- 0.52 64.483% * 99.0000% (0.52 10.0 3.73 42.80) = 99.908% kept HB THR 46 - HG3 LYS+ 32 12.43 +/- 4.41 11.003% * 0.3824% (0.13 1.0 0.32 0.02) = 0.066% HA ILE 100 - HG3 LYS+ 32 11.80 +/- 3.58 11.119% * 0.0772% (0.41 1.0 0.02 0.02) = 0.013% HA ILE 101 - HG3 LYS+ 32 13.95 +/- 4.22 3.588% * 0.0717% (0.38 1.0 0.02 0.53) = 0.004% HA ALA 103 - HG3 LYS+ 32 18.03 +/- 4.79 1.171% * 0.1042% (0.55 1.0 0.02 0.02) = 0.002% HA ASN 76 - HG3 LYS+ 32 17.87 +/- 4.52 1.054% * 0.1092% (0.57 1.0 0.02 0.02) = 0.002% HA VAL 99 - HG3 LYS+ 32 11.95 +/- 2.73 2.829% * 0.0304% (0.16 1.0 0.02 0.56) = 0.001% HA PRO 86 - HG3 LYS+ 32 18.07 +/- 4.35 0.967% * 0.0882% (0.46 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HG3 LYS+ 32 14.46 +/- 3.43 1.308% * 0.0465% (0.24 1.0 0.02 0.02) = 0.001% HA SER 77 - HG3 LYS+ 32 17.89 +/- 4.04 0.777% * 0.0664% (0.35 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HG3 LYS+ 32 18.15 +/- 4.83 1.700% * 0.0239% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2829 (3.13, 1.50, 24.80 ppm): 5 chemical-shift based assignments, quality = 0.504, support = 2.12, residual support = 42.9: O T HE3 LYS+ 72 - HG3 LYS+ 72 3.17 +/- 0.50 93.991% * 98.9051% (0.50 10.0 10.00 2.12 42.95) = 99.990% kept T HE3 LYS+ 108 - HG3 LYS+ 72 24.48 +/- 6.84 0.651% * 0.9781% (0.50 1.0 10.00 0.02 0.02) = 0.007% HB3 HIS+ 98 - HG3 LYS+ 72 13.04 +/- 2.60 3.457% * 0.0605% (0.31 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 35 - HG3 LYS+ 72 14.08 +/- 2.17 1.444% * 0.0222% (0.11 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HG3 LYS+ 72 21.48 +/- 2.65 0.456% * 0.0340% (0.17 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): 3 chemical-shift based assignments, quality = 0.642, support = 2.96, residual support = 42.8: O HE3 LYS+ 32 - HG3 LYS+ 32 3.12 +/- 0.59 94.890% * 99.8688% (0.64 10.0 2.96 42.80) = 99.997% kept HB3 ASN 89 - HG3 LYS+ 32 16.01 +/- 5.67 3.996% * 0.0396% (0.25 1.0 0.02 0.02) = 0.002% HA2 GLY 58 - HG3 LYS+ 32 20.84 +/- 5.56 1.114% * 0.0916% (0.59 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2834 (1.57, 1.28, 24.86 ppm): 20 chemical-shift based assignments, quality = 0.498, support = 3.13, residual support = 56.2: O HD3 LYS+ 81 - HG2 LYS+ 81 2.67 +/- 0.27 27.031% * 50.6856% (0.65 10.0 1.00 1.72 68.27) = 52.743% kept O T HB3 LYS+ 32 - HG2 LYS+ 32 2.81 +/- 0.24 23.806% * 36.9049% (0.41 10.0 10.00 5.08 42.80) = 33.821% kept O HD3 LYS+ 32 - HG2 LYS+ 32 2.56 +/- 0.29 30.852% * 11.2898% (0.12 10.0 1.00 3.77 42.80) = 13.409% kept HB3 LEU 90 - HG2 LYS+ 32 14.91 +/- 6.82 9.277% * 0.0278% (0.31 1.0 1.00 0.02 0.18) = 0.010% HG LEU 17 - HG2 LYS+ 32 9.79 +/- 3.82 2.516% * 0.0540% (0.60 1.0 1.00 0.02 0.56) = 0.005% HB ILE 19 - HG2 LYS+ 32 7.37 +/- 1.78 2.201% * 0.0551% (0.61 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 60 - HG2 LYS+ 32 16.94 +/- 4.39 0.949% * 0.0559% (0.62 1.0 1.00 0.02 0.02) = 0.002% T HB3 LYS+ 32 - HG2 LYS+ 81 21.51 +/- 4.92 0.092% * 0.4402% (0.49 1.0 10.00 0.02 0.02) = 0.002% HD3 LYS+ 60 - HG2 LYS+ 32 17.23 +/- 4.89 0.415% * 0.0512% (0.56 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 24 - HG2 LYS+ 81 20.28 +/- 6.15 0.880% * 0.0189% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG LEU 17 - HG2 LYS+ 81 16.67 +/- 4.40 0.223% * 0.0644% (0.71 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 29 - HG2 LYS+ 32 10.43 +/- 1.78 0.629% * 0.0214% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - HG2 LYS+ 81 15.00 +/- 3.08 0.259% * 0.0331% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 81 18.84 +/- 2.28 0.097% * 0.0657% (0.72 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG2 LYS+ 81 21.04 +/- 3.59 0.072% * 0.0667% (0.74 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 81 20.32 +/- 3.14 0.077% * 0.0610% (0.67 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - HG2 LYS+ 32 21.38 +/- 4.90 0.090% * 0.0495% (0.55 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HG2 LYS+ 81 20.02 +/- 4.90 0.165% * 0.0255% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 32 15.20 +/- 2.55 0.245% * 0.0159% (0.18 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG2 LYS+ 81 21.39 +/- 5.38 0.123% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2839 (1.27, 1.13, 24.80 ppm): 6 chemical-shift based assignments, quality = 0.623, support = 4.63, residual support = 42.8: O HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 95.859% * 99.7587% (0.62 10.0 4.63 42.80) = 99.999% kept QG2 THR 46 - HG3 LYS+ 32 10.77 +/- 3.48 2.331% * 0.0201% (0.13 1.0 0.02 0.02) = 0.000% HB3 LEU 74 - HG3 LYS+ 32 13.99 +/- 3.59 0.578% * 0.0739% (0.46 1.0 0.02 1.02) = 0.000% HB2 LYS+ 55 - HG3 LYS+ 32 17.45 +/- 5.15 0.790% * 0.0382% (0.24 1.0 0.02 0.02) = 0.000% HG2 LYS+ 81 - HG3 LYS+ 32 21.04 +/- 5.37 0.115% * 0.0913% (0.57 1.0 0.02 0.02) = 0.000% QB ALA 103 - HG3 LYS+ 32 15.23 +/- 3.88 0.327% * 0.0178% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.01 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): 8 chemical-shift based assignments, quality = 0.605, support = 1.98, residual support = 6.42: HB3 LEU 67 - HA ILE 48 9.71 +/- 3.89 11.183% * 63.4660% (0.63 3.04 12.60) = 46.133% kept QB ALA 70 - HA ILE 48 10.33 +/- 4.96 21.067% * 28.3241% (0.74 1.15 1.50) = 38.784% kept QB ALA 70 - HB2 SER 69 4.11 +/- 0.79 36.942% * 5.9904% (0.20 0.90 0.11) = 14.384% kept HB3 LEU 67 - HB2 SER 69 8.34 +/- 1.14 5.113% * 1.9384% (0.17 0.35 0.76) = 0.644% kept HB2 LYS+ 72 - HB2 SER 69 7.30 +/- 2.95 21.957% * 0.0246% (0.04 0.02 0.59) = 0.035% HB2 LYS+ 72 - HA ILE 48 13.65 +/- 3.79 2.535% * 0.0914% (0.14 0.02 0.02) = 0.015% HD3 LYS+ 108 - HA ILE 48 22.28 +/- 7.47 0.467% * 0.1301% (0.20 0.02 0.02) = 0.004% HD3 LYS+ 108 - HB2 SER 69 22.47 +/- 5.21 0.736% * 0.0350% (0.05 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2848 (1.42, 0.87, 24.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2851 (0.72, 3.43, 65.93 ppm): 8 chemical-shift based assignments, quality = 0.782, support = 7.22, residual support = 133.2: O QG2 ILE 48 - HA ILE 48 2.52 +/- 0.42 74.028% * 97.6732% (0.78 10.0 7.23 133.42) = 99.799% kept HG LEU 67 - HA ILE 48 10.43 +/- 4.29 8.748% * 1.1872% (0.37 1.0 0.51 12.60) = 0.143% kept QD1 ILE 68 - HA ILE 48 9.97 +/- 2.46 4.337% * 0.7312% (0.72 1.0 0.16 0.02) = 0.044% HG LEU 74 - HA ILE 48 13.00 +/- 4.03 2.490% * 0.1126% (0.90 1.0 0.02 0.02) = 0.004% QG2 ILE 101 - HA ILE 48 12.30 +/- 4.28 2.979% * 0.0861% (0.69 1.0 0.02 0.02) = 0.004% HG2 PRO 59 - HA ILE 48 13.25 +/- 4.55 3.241% * 0.0505% (0.40 1.0 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA ILE 48 12.55 +/- 5.14 3.128% * 0.0505% (0.40 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HA ILE 48 12.95 +/- 1.93 1.050% * 0.1087% (0.87 1.0 0.02 0.02) = 0.002% 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): 2 chemical-shift based assignments, quality = 0.0349, support = 0.485, residual support = 0.629: HD2 PRO 31 - HB3 SER 69 7.38 +/- 2.15 62.704% * 46.0943% (0.02 0.64 0.90) = 58.977% kept HA LYS+ 44 - HB3 SER 69 10.20 +/- 2.91 37.296% * 53.9057% (0.06 0.27 0.24) = 41.023% kept Distance limit 4.20 A violated in 14 structures by 2.32 A, kept. Not enough quality. 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 = 2.79, residual support = 11.0: HN ILE 29 - QD2 LEU 23 5.01 +/- 1.57 100.000% *100.0000% (0.29 2.79 10.96) = 100.000% kept Distance limit 5.50 A violated in 4 structures by 0.51 A, kept. Peak 2866 (4.79, 0.29, 23.83 ppm): 2 chemical-shift based assignments, quality = 0.313, support = 0.02, residual support = 0.0534: HA GLU- 107 - QD2 LEU 23 16.19 +/- 4.49 39.455% * 74.3962% (0.41 0.02 0.02) = 65.440% kept HA MET 97 - QD2 LEU 23 11.95 +/- 2.33 60.545% * 25.6038% (0.14 0.02 0.12) = 34.560% kept Distance limit 5.50 A violated in 20 structures by 5.26 A, eliminated. Peak unassigned. Peak 2867 (4.78, 0.84, 23.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2868 (4.27, 4.28, 64.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2870 (1.91, 0.29, 23.82 ppm): 9 chemical-shift based assignments, quality = 0.809, support = 3.84, residual support = 39.9: O T HB2 LEU 23 - QD2 LEU 23 2.83 +/- 0.36 52.691% * 56.4297% (0.86 10.0 10.00 4.23 48.33) = 77.408% kept T HB ILE 29 - QD2 LEU 23 4.75 +/- 1.31 20.374% * 41.9903% (0.64 1.0 10.00 2.51 10.96) = 22.273% kept HB3 GLN 102 - QD2 LEU 23 10.36 +/- 4.43 8.537% * 1.3257% (0.86 1.0 1.00 0.47 0.80) = 0.295% kept HB3 GLU- 54 - QD2 LEU 23 9.52 +/- 2.74 12.698% * 0.0548% (0.83 1.0 1.00 0.02 0.02) = 0.018% HB3 GLU- 56 - QD2 LEU 23 10.08 +/- 2.76 2.574% * 0.0578% (0.88 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 63 - QD2 LEU 23 14.63 +/- 3.82 0.832% * 0.0610% (0.93 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QD2 LEU 23 16.01 +/- 2.70 0.481% * 0.0511% (0.78 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 18 - QD2 LEU 23 12.52 +/- 1.83 0.901% * 0.0189% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QD2 LEU 23 13.16 +/- 3.43 0.912% * 0.0107% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2874 (1.63, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.834, support = 3.71, residual support = 47.7: O HG LEU 23 - QD2 LEU 23 2.12 +/- 0.01 80.299% * 85.9957% (0.84 10.0 1.00 3.74 48.33) = 98.614% kept HB3 ARG+ 22 - QD2 LEU 23 5.11 +/- 0.88 8.747% * 7.4620% (0.60 1.0 1.00 2.41 6.06) = 0.932% kept T HG12 ILE 101 - QD2 LEU 23 10.96 +/- 3.34 5.236% * 5.9503% (0.78 1.0 10.00 0.15 0.02) = 0.445% kept T HG3 ARG+ 84 - QD2 LEU 23 14.70 +/- 4.62 0.850% * 0.3271% (0.32 1.0 10.00 0.02 0.02) = 0.004% HB ILE 100 - QD2 LEU 23 9.57 +/- 2.20 1.701% * 0.0801% (0.78 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 67 - QD2 LEU 23 9.98 +/- 1.74 1.086% * 0.0801% (0.78 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - QD2 LEU 23 10.86 +/- 2.46 1.075% * 0.0543% (0.53 1.0 1.00 0.02 0.12) = 0.001% HG3 LYS+ 78 - QD2 LEU 23 15.42 +/- 4.18 1.007% * 0.0504% (0.49 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.63 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): 8 chemical-shift based assignments, quality = 0.196, support = 3.18, residual support = 16.3: HA LEU 90 - QD2 LEU 90 2.83 +/- 0.56 58.458% * 86.2200% (0.21 3.28 16.44) = 94.047% kept HA ALA 91 - QD2 LEU 90 4.87 +/- 1.26 26.954% * 11.7387% (0.05 1.72 14.66) = 5.904% kept HA SER 85 - QD2 LEU 90 7.46 +/- 2.38 10.751% * 0.1206% (0.05 0.02 0.02) = 0.024% HA ILE 29 - QD2 LEU 90 14.59 +/- 4.25 0.824% * 0.5751% (0.22 0.02 0.02) = 0.009% HA THR 106 - QD2 LEU 90 22.32 +/- 5.60 0.878% * 0.4176% (0.16 0.02 0.02) = 0.007% HA PRO 104 - QD2 LEU 90 20.45 +/- 3.99 0.428% * 0.6870% (0.27 0.02 0.02) = 0.005% HA PRO 52 - QD2 LEU 90 19.12 +/- 4.40 1.228% * 0.1206% (0.05 0.02 0.02) = 0.003% HD3 PRO 59 - QD2 LEU 90 19.49 +/- 4.69 0.480% * 0.1206% (0.05 0.02 0.02) = 0.001% Distance limit 4.65 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 = 3.28, residual support = 8.69: HN THR 24 - QG2 THR 24 2.88 +/- 0.70 100.000% *100.0000% (0.78 3.28 8.69) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2964 (9.26, 1.00, 23.14 ppm): 2 chemical-shift based assignments, quality = 0.501, support = 4.1, residual support = 11.3: HN ILE 100 - QG1 VAL 99 3.35 +/- 0.60 91.974% * 93.4421% (0.50 4.12 11.39) = 99.391% kept HN LEU 23 - QG1 VAL 99 11.49 +/- 2.89 8.026% * 6.5579% (0.27 0.55 2.70) = 0.609% 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): 10 chemical-shift based assignments, quality = 0.0616, support = 1.61, residual support = 2.65: HN ASN 89 - HB3 SER 88 3.46 +/- 0.60 55.814% * 38.1846% (0.02 2.07 3.51) = 74.924% kept HN ASN 89 - HB2 SER 85 5.87 +/- 1.54 21.942% * 22.5073% (0.09 0.32 0.11) = 17.362% kept HN ALA 91 - HB2 SER 85 8.44 +/- 1.81 7.994% * 23.6418% (0.37 0.09 0.02) = 6.644% kept HN ASP- 28 - HB2 SER 85 15.78 +/- 5.17 2.634% * 3.3930% (0.23 0.02 0.02) = 0.314% kept HN VAL 99 - HB2 SER 85 16.60 +/- 4.04 1.148% * 5.5447% (0.37 0.02 0.02) = 0.224% kept HN ALA 91 - HB3 SER 88 8.43 +/- 1.21 4.098% * 1.4523% (0.10 0.02 0.51) = 0.209% kept HN ASN 76 - HB2 SER 85 13.79 +/- 3.45 2.112% * 2.2998% (0.15 0.02 0.02) = 0.171% kept HN VAL 99 - HB3 SER 88 16.89 +/- 3.25 1.307% * 1.4686% (0.10 0.02 0.02) = 0.067% HN ASP- 28 - HB3 SER 88 16.88 +/- 5.42 2.134% * 0.8987% (0.06 0.02 0.02) = 0.067% HN ASN 76 - HB3 SER 88 17.27 +/- 3.26 0.816% * 0.6091% (0.04 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2970 (8.29, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2971 (6.90, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2972 (4.80, 1.54, 23.11 ppm): 2 chemical-shift based assignments, quality = 0.64, support = 0.02, residual support = 0.02: HA GLU- 107 - QG2 THR 24 18.66 +/- 6.23 45.876% * 64.0556% (0.78 0.02 0.02) = 60.167% kept HA MET 97 - QG2 THR 24 16.67 +/- 1.72 54.124% * 35.9444% (0.43 0.02 0.02) = 39.833% kept Distance limit 5.50 A violated in 20 structures by 8.72 A, eliminated. Peak unassigned. Peak 2973 (4.72, 1.01, 23.11 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 0.87, residual support = 0.375: HA PRO 31 - QG1 VAL 99 9.80 +/- 2.13 39.979% * 96.6612% (0.99 0.89 0.38) = 97.456% kept HA2 GLY 30 - QG1 VAL 99 10.90 +/- 3.33 34.098% * 1.7509% (0.80 0.02 0.02) = 1.506% kept HA THR 39 - QG1 VAL 99 13.53 +/- 2.97 25.923% * 1.5878% (0.72 0.02 0.02) = 1.038% kept Distance limit 5.50 A violated in 14 structures by 3.00 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): 9 chemical-shift based assignments, quality = 0.778, support = 1.26, residual support = 8.69: O HB THR 24 - QG2 THR 24 2.16 +/- 0.01 94.119% * 99.3412% (0.78 10.0 1.26 8.69) = 99.994% kept HA GLU- 50 - QG2 THR 24 8.49 +/- 2.15 2.906% * 0.1223% (0.60 1.0 0.02 1.04) = 0.004% HA VAL 99 - QG2 THR 24 15.72 +/- 2.22 0.313% * 0.1514% (0.75 1.0 0.02 0.02) = 0.001% HA ILE 101 - QG2 THR 24 14.87 +/- 3.05 0.503% * 0.0848% (0.42 1.0 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 24 15.94 +/- 5.00 0.724% * 0.0472% (0.23 1.0 0.02 0.02) = 0.000% HA ILE 100 - QG2 THR 24 14.60 +/- 1.97 0.372% * 0.0777% (0.38 1.0 0.02 0.02) = 0.000% HA PRO 86 - QG2 THR 24 18.11 +/- 6.27 0.413% * 0.0645% (0.32 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 THR 24 15.45 +/- 2.16 0.314% * 0.0584% (0.29 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 THR 24 15.47 +/- 2.37 0.336% * 0.0526% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2976 (4.38, 3.85, 64.58 ppm): 16 chemical-shift based assignments, quality = 0.166, support = 2.04, residual support = 13.2: O T HA SER 88 - HB3 SER 88 2.74 +/- 0.25 64.366% * 55.5004% (0.13 10.0 10.00 2.23 14.75) = 89.424% kept T HA SER 88 - HB2 SER 85 6.51 +/- 1.48 9.768% * 43.0113% (0.47 1.0 10.00 0.43 0.02) = 10.517% kept HA LYS+ 60 - HB2 SER 85 16.90 +/- 6.12 2.601% * 0.1975% (0.47 1.0 1.00 0.02 0.02) = 0.013% HA TRP 51 - HB3 SER 88 17.40 +/- 7.51 7.303% * 0.0517% (0.12 1.0 1.00 0.02 0.02) = 0.009% HA THR 38 - HB2 SER 85 17.13 +/- 4.59 1.430% * 0.1860% (0.44 1.0 1.00 0.02 0.02) = 0.007% HA ALA 37 - HB3 SER 88 18.49 +/- 5.55 3.756% * 0.0559% (0.13 1.0 1.00 0.02 0.02) = 0.005% HA2 GLY 26 - HB2 SER 85 17.26 +/- 6.15 1.498% * 0.1304% (0.31 1.0 1.00 0.02 0.02) = 0.005% HA ASN 57 - HB2 SER 85 20.84 +/- 7.38 0.907% * 0.2015% (0.47 1.0 1.00 0.02 0.02) = 0.005% HA TRP 51 - HB2 SER 85 16.79 +/- 6.64 0.821% * 0.1860% (0.44 1.0 1.00 0.02 0.02) = 0.004% HA THR 38 - HB3 SER 88 17.20 +/- 5.25 2.694% * 0.0517% (0.12 1.0 1.00 0.02 0.02) = 0.003% HA ALA 37 - HB2 SER 85 18.91 +/- 4.45 0.498% * 0.2011% (0.47 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 26 - HB2 SER 85 17.74 +/- 6.01 1.124% * 0.0622% (0.15 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 60 - HB3 SER 88 18.09 +/- 6.91 1.121% * 0.0549% (0.13 1.0 1.00 0.02 0.02) = 0.002% HA ASN 57 - HB3 SER 88 21.57 +/- 8.38 1.078% * 0.0560% (0.13 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 26 - HB3 SER 88 18.24 +/- 6.06 0.564% * 0.0362% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 26 - HB3 SER 88 18.75 +/- 5.65 0.471% * 0.0173% (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 2977 (4.37, 3.72, 64.56 ppm): 8 chemical-shift based assignments, quality = 0.057, support = 2.3, residual support = 7.54: HA2 GLY 26 - HB3 SER 27 4.49 +/- 0.33 40.592% * 53.6155% (0.07 1.96 7.57) = 57.871% kept HA1 GLY 26 - HB3 SER 27 4.59 +/- 0.41 36.992% * 42.4771% (0.04 2.78 7.57) = 41.782% kept HA TRP 51 - HB3 SER 27 10.81 +/- 3.99 16.180% * 0.5464% (0.07 0.02 0.02) = 0.235% kept HA LYS+ 60 - HB3 SER 27 15.96 +/- 3.63 1.642% * 0.6809% (0.09 0.02 0.02) = 0.030% HA ASN 57 - HB3 SER 27 17.07 +/- 4.42 1.278% * 0.6586% (0.08 0.02 0.02) = 0.022% HA THR 38 - HB3 SER 27 18.35 +/- 3.49 1.179% * 0.6763% (0.09 0.02 0.02) = 0.021% HA ALA 37 - HB3 SER 27 19.39 +/- 4.52 1.137% * 0.6689% (0.09 0.02 0.02) = 0.020% HA SER 88 - HB3 SER 27 20.19 +/- 5.46 1.000% * 0.6763% (0.09 0.02 0.02) = 0.018% 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): 6 chemical-shift based assignments, quality = 0.679, support = 0.0875, residual support = 0.02: HA VAL 105 - QG2 THR 24 17.21 +/- 5.48 12.839% * 67.0213% (0.76 0.13 0.02) = 63.040% kept HA THR 46 - QG2 THR 24 10.27 +/- 2.53 26.342% * 6.9306% (0.50 0.02 0.02) = 13.375% kept HA ALA 70 - QG2 THR 24 16.12 +/- 4.10 11.089% * 13.1437% (0.94 0.02 0.02) = 10.677% kept HA ARG+ 53 - QG2 THR 24 9.43 +/- 2.83 32.826% * 2.9328% (0.21 0.02 0.02) = 7.053% kept HB THR 106 - QG2 THR 24 18.48 +/- 5.96 10.820% * 4.0658% (0.29 0.02 0.02) = 3.223% kept HA LYS+ 63 - QG2 THR 24 17.70 +/- 3.58 6.085% * 5.9058% (0.42 0.02 0.02) = 2.633% kept Distance limit 5.07 A violated in 12 structures by 2.78 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 2982 (4.02, 3.86, 64.56 ppm): 6 chemical-shift based assignments, quality = 0.108, support = 0.998, residual support = 8.75: O HB3 SER 85 - HB2 SER 85 1.75 +/- 0.00 80.631% * 96.4467% (0.11 10.0 1.00 8.77) = 99.801% kept HB THR 38 - HB3 SER 88 16.73 +/- 5.91 7.240% * 1.9661% (0.17 1.0 0.13 0.02) = 0.183% kept HB3 SER 85 - HB3 SER 88 5.85 +/- 1.98 11.071% * 0.0597% (0.03 1.0 0.02 0.02) = 0.008% HB THR 38 - HB2 SER 85 16.86 +/- 5.02 0.517% * 0.9554% (0.54 1.0 0.02 0.02) = 0.006% HB THR 39 - HB2 SER 85 16.32 +/- 3.96 0.224% * 0.4370% (0.24 1.0 0.02 0.02) = 0.001% HB THR 39 - HB3 SER 88 16.55 +/- 4.21 0.317% * 0.1352% (0.08 1.0 0.02 0.02) = 0.001% Distance limit 4.95 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): 8 chemical-shift based assignments, quality = 0.855, support = 1.0, residual support = 13.9: O HB VAL 99 - QG1 VAL 99 2.12 +/- 0.02 81.261% * 99.0651% (0.86 10.0 1.00 13.89) = 99.964% kept HB3 PRO 104 - QG1 VAL 99 11.52 +/- 3.10 7.237% * 0.2264% (0.98 1.0 0.02 0.02) = 0.020% HG2 PRO 104 - QG1 VAL 99 11.02 +/- 3.27 4.969% * 0.0939% (0.41 1.0 0.02 0.02) = 0.006% HG2 GLN 102 - QG1 VAL 99 8.83 +/- 1.36 1.621% * 0.1981% (0.86 1.0 0.02 0.02) = 0.004% HB3 GLU- 75 - QG1 VAL 99 9.81 +/- 3.48 3.197% * 0.0689% (0.30 1.0 0.02 0.02) = 0.003% HB2 ASP- 82 - QG1 VAL 99 13.83 +/- 4.16 0.796% * 0.2048% (0.88 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - QG1 VAL 99 14.99 +/- 4.38 0.604% * 0.0570% (0.25 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - QG1 VAL 99 15.94 +/- 3.27 0.317% * 0.0857% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 5.33 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): 9 chemical-shift based assignments, quality = 0.611, support = 0.498, residual support = 0.346: HD3 LYS+ 32 - QG1 VAL 99 11.92 +/- 2.86 8.978% * 38.1841% (0.75 0.73 0.56) = 30.718% kept HB3 LYS+ 32 - QG1 VAL 99 11.09 +/- 2.55 11.562% * 23.6725% (0.78 0.44 0.56) = 24.525% kept HB3 LEU 17 - QG1 VAL 99 10.83 +/- 3.51 13.769% * 16.6274% (0.67 0.35 0.02) = 20.513% kept HD3 LYS+ 60 - QG1 VAL 99 12.98 +/- 4.11 9.642% * 8.1442% (0.17 0.70 0.02) = 7.036% kept HG LEU 17 - QG1 VAL 99 10.80 +/- 3.66 13.741% * 5.1469% (0.21 0.35 0.02) = 6.337% kept HB ILE 19 - QG1 VAL 99 8.07 +/- 1.36 21.793% * 3.1427% (0.23 0.19 0.51) = 6.137% kept HG3 LYS+ 60 - QG1 VAL 99 12.79 +/- 3.90 11.031% * 4.5505% (0.26 0.25 0.02) = 4.498% kept HG3 LYS+ 78 - QG1 VAL 99 14.65 +/- 3.46 5.695% * 0.3262% (0.23 0.02 0.02) = 0.166% kept HD3 LYS+ 81 - QG1 VAL 99 17.63 +/- 3.21 3.790% * 0.2055% (0.15 0.02 0.02) = 0.070% Distance limit 5.50 A violated in 6 structures by 1.16 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 2999 (1.55, 1.54, 23.11 ppm): 1 diagonal assignment: QG2 THR 24 - QG2 THR 24 (0.93) kept Peak 3002 (1.58, 1.02, 23.15 ppm): 9 chemical-shift based assignments, quality = 0.494, support = 0.462, residual support = 0.295: HB3 LYS+ 32 - QG1 VAL 99 11.09 +/- 2.55 11.351% * 22.8997% (0.73 0.44 0.56) = 23.052% kept HD3 LYS+ 60 - QG1 VAL 99 12.98 +/- 4.11 9.534% * 20.0343% (0.40 0.70 0.02) = 16.939% kept HD3 LYS+ 32 - QG1 VAL 99 11.92 +/- 2.86 8.966% * 20.7273% (0.40 0.73 0.56) = 16.480% kept HB ILE 19 - QG1 VAL 99 8.07 +/- 1.36 21.421% * 6.7658% (0.49 0.19 0.51) = 12.853% kept HG LEU 17 - QG1 VAL 99 10.80 +/- 3.66 12.068% * 11.5844% (0.46 0.35 0.02) = 12.398% kept HG3 LYS+ 60 - QG1 VAL 99 12.79 +/- 3.90 10.890% * 9.3709% (0.52 0.25 0.02) = 9.050% kept HB3 LEU 17 - QG1 VAL 99 10.83 +/- 3.51 12.698% * 7.8991% (0.31 0.35 0.02) = 8.895% kept HD3 LYS+ 81 - QG1 VAL 99 17.63 +/- 3.21 3.698% * 0.5284% (0.37 0.02 0.02) = 0.173% kept HB3 LEU 90 - QG1 VAL 99 13.74 +/- 4.47 9.373% * 0.1901% (0.13 0.02 0.02) = 0.158% kept Distance limit 5.50 A violated in 6 structures by 1.15 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 3004 (1.46, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3015 (1.00, 1.01, 23.12 ppm): 1 diagonal assignment: QG1 VAL 99 - QG1 VAL 99 (0.88) kept Peak 3016 (0.95, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3020 (0.74, 1.01, 23.14 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 0.549, residual support = 0.906: HG3 LYS+ 66 - QG1 VAL 99 7.73 +/- 5.57 30.419% * 29.0928% (0.95 0.28 0.13) = 43.066% kept QD1 ILE 68 - QG1 VAL 99 6.82 +/- 1.88 12.112% * 48.0721% (0.86 0.51 0.13) = 28.333% kept QG2 ILE 101 - QG1 VAL 99 4.27 +/- 1.33 29.525% * 19.0471% (0.17 1.04 2.97) = 27.367% kept HG LEU 74 - QG1 VAL 99 8.18 +/- 3.39 14.785% * 1.1051% (0.50 0.02 0.02) = 0.795% kept QG2 ILE 48 - QG1 VAL 99 10.71 +/- 3.65 10.119% * 0.5237% (0.24 0.02 0.02) = 0.258% kept QG2 VAL 40 - QG1 VAL 99 11.21 +/- 2.63 2.115% * 1.4428% (0.65 0.02 0.02) = 0.148% kept HG3 LYS+ 44 - QG1 VAL 99 14.13 +/- 2.52 0.924% * 0.7165% (0.33 0.02 0.02) = 0.032% Distance limit 4.69 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 = 0.434, support = 1.22, residual support = 2.97: T QD1 ILE 101 - QG1 VAL 99 2.68 +/- 0.58 88.453% * 88.3489% (0.43 10.00 1.22 2.97) = 98.308% kept QD1 LEU 23 - QG1 VAL 99 10.21 +/- 2.55 11.547% * 11.6511% (0.73 1.00 0.95 2.70) = 1.692% kept Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 3025 (0.57, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3026 (0.12, 1.01, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3027 (0.11, 0.95, 23.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3028 (0.11, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 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 = 0.321, support = 1.99, residual support = 13.0: O HN ARG+ 22 - HA PHE 21 2.37 +/- 0.16 62.487% * 50.6592% (0.35 10.0 1.53 5.74) = 65.165% kept O HN PHE 21 - HA PHE 21 2.90 +/- 0.03 34.439% * 49.1296% (0.26 10.0 2.87 26.69) = 34.831% kept HN MET 97 - HA PHE 21 9.78 +/- 2.18 1.340% * 0.0821% (0.44 1.0 0.02 0.02) = 0.002% HN LEU 17 - HA PHE 21 10.70 +/- 2.04 1.001% * 0.0695% (0.37 1.0 0.02 0.02) = 0.001% HN THR 96 - HA PHE 21 11.96 +/- 2.47 0.732% * 0.0596% (0.32 1.0 0.02 0.02) = 0.001% Distance limit 4.98 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): 10 chemical-shift based assignments, quality = 0.124, support = 1.78, residual support = 40.4: HG12 ILE 29 - HA PHE 21 4.54 +/- 1.19 30.817% * 58.3122% (0.13 2.15 43.46) = 70.280% kept QG2 ILE 29 - HA PHE 21 5.12 +/- 1.13 22.100% * 24.7794% (0.11 1.05 43.46) = 21.417% kept HG12 ILE 68 - HA PHE 21 7.37 +/- 3.03 16.427% * 10.1771% (0.11 0.43 6.92) = 6.538% kept HG13 ILE 68 - HA PHE 21 7.40 +/- 2.70 9.410% * 3.6557% (0.02 0.73 6.92) = 1.345% kept QG2 VAL 99 - HA PHE 21 9.44 +/- 2.40 9.168% * 0.4458% (0.11 0.02 0.02) = 0.160% kept QD1 LEU 17 - HA PHE 21 10.17 +/- 2.87 4.151% * 0.6490% (0.16 0.02 0.02) = 0.105% kept QG2 VAL 62 - HA PHE 21 13.96 +/- 4.08 3.886% * 0.5197% (0.13 0.02 0.02) = 0.079% QG2 VAL 73 - HA PHE 21 11.71 +/- 2.73 1.974% * 0.4199% (0.10 0.02 0.02) = 0.032% QG1 VAL 105 - HA PHE 21 14.82 +/- 2.84 1.027% * 0.6476% (0.16 0.02 0.02) = 0.026% HG3 LYS+ 63 - HA PHE 21 17.14 +/- 4.00 1.040% * 0.3937% (0.09 0.02 0.02) = 0.016% 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 = 4.52, residual support = 31.8: O HN ILE 29 - HA ASP- 28 2.41 +/- 0.15 76.936% * 99.4003% (0.65 10.0 4.53 31.81) = 99.819% kept HN LEU 23 - HA ASP- 28 5.07 +/- 1.68 23.064% * 0.5997% (0.29 1.0 0.27 0.27) = 0.181% kept Distance limit 5.13 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): 2 chemical-shift based assignments, quality = 0.696, support = 3.74, residual support = 37.5: O T HB3 ASP- 28 - HA ASP- 28 2.73 +/- 0.21 97.592% * 99.8918% (0.70 10.0 10.00 3.74 37.54) = 99.997% kept HB2 LYS+ 78 - HA ASP- 28 16.50 +/- 5.04 2.408% * 0.1082% (0.75 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 3166 (2.14, 5.98, 53.56 ppm): 9 chemical-shift based assignments, quality = 0.928, support = 3.0, residual support = 37.5: O T HB2 ASP- 28 - HA ASP- 28 2.42 +/- 0.27 78.703% * 99.5515% (0.93 10.0 10.00 3.00 37.54) = 99.990% kept HB3 LEU 43 - HA ASP- 28 8.71 +/- 2.77 12.327% * 0.0176% (0.16 1.0 1.00 0.02 0.02) = 0.003% HG3 GLN 102 - HA ASP- 28 12.71 +/- 3.60 1.853% * 0.0985% (0.92 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - HA ASP- 28 13.69 +/- 4.43 1.921% * 0.0759% (0.71 1.0 1.00 0.02 0.02) = 0.002% HB VAL 47 - HA ASP- 28 11.77 +/- 2.33 1.218% * 0.0996% (0.93 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 78 - HA ASP- 28 17.29 +/- 5.32 1.101% * 0.0804% (0.75 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 56 - HA ASP- 28 14.22 +/- 3.36 2.045% * 0.0199% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB VAL 87 - HA ASP- 28 17.96 +/- 4.96 0.445% * 0.0343% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HA ASP- 28 17.02 +/- 4.00 0.387% * 0.0224% (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 = 5.21, residual support = 47.3: O HN ILE 68 - HA LEU 67 2.60 +/- 0.30 97.028% * 99.7849% (0.38 10.0 5.21 47.29) = 99.998% kept HN ASP- 36 - HA LEU 67 14.99 +/- 3.05 0.764% * 0.1759% (0.68 1.0 0.02 0.02) = 0.001% HN GLN 102 - HA LEU 67 11.11 +/- 2.87 2.207% * 0.0392% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.33 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): 1 chemical-shift based assignment, quality = 0.305, support = 5.71, residual support = 47.3: HB ILE 68 - HA LEU 67 4.54 +/- 0.29 100.000% *100.0000% (0.30 5.71 47.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3174 (0.91, 5.57, 52.81 ppm): 11 chemical-shift based assignments, quality = 0.674, support = 4.95, residual support = 49.4: QD1 LEU 67 - HA LEU 67 3.42 +/- 0.41 39.792% * 48.3071% (0.67 5.15 51.03) = 78.031% kept HG13 ILE 68 - HA LEU 67 5.66 +/- 0.82 10.986% * 45.3778% (0.71 4.59 47.29) = 20.237% kept QG2 VAL 99 - HA LEU 67 8.65 +/- 3.25 7.121% * 4.9224% (0.57 0.62 0.02) = 1.423% kept QG1 VAL 47 - HA LEU 67 8.53 +/- 3.71 15.371% * 0.1748% (0.62 0.02 0.02) = 0.109% kept QG2 VAL 47 - HA LEU 67 9.25 +/- 3.42 4.971% * 0.4934% (0.13 0.27 0.02) = 0.100% QG2 VAL 73 - HA LEU 67 8.82 +/- 3.02 8.670% * 0.1675% (0.60 0.02 2.13) = 0.059% QD1 LEU 17 - HA LEU 67 10.26 +/- 2.95 8.808% * 0.0582% (0.21 0.02 0.19) = 0.021% QG2 VAL 87 - HA LEU 67 13.86 +/- 3.05 1.074% * 0.1931% (0.69 0.02 0.02) = 0.008% QG1 VAL 80 - HA LEU 67 11.60 +/- 3.25 1.789% * 0.0860% (0.31 0.02 0.02) = 0.006% QG2 VAL 105 - HA LEU 67 14.95 +/- 2.76 0.711% * 0.1675% (0.60 0.02 0.02) = 0.005% QG1 VAL 105 - HA LEU 67 14.95 +/- 2.99 0.709% * 0.0522% (0.19 0.02 0.02) = 0.002% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 3178 (-0.10, 5.28, 51.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3182 (9.54, 5.30, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3183 (8.71, 5.26, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3184 (6.10, 5.31, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3191 (1.59, 5.30, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3192 (1.21, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3193 (0.78, 5.28, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3194 (0.01, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3196 (5.54, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3197 (2.97, 5.32, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3198 (6.87, 5.30, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3199 (4.70, 5.29, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3200 (3.30, 5.32, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3201 (0.89, 5.29, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3202 (8.72, 5.32, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3203 (9.28, 5.30, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3204 (7.82, 5.29, 42.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3216 (8.27, 5.30, 41.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3220 (6.60, 5.30, 39.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3221 (7.72, 5.34, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3222 (6.25, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3229 (1.99, 5.29, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3231 (4.85, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3244 (7.02, 5.34, 34.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3249 (8.28, 5.33, 72.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3250 (4.93, 5.30, 71.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3260 (9.49, 5.29, 29.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3273 (4.73, 5.29, 27.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3274 (9.50, 5.33, 26.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3298 (0.82, 0.82, 21.27 ppm): 1 diagonal assignment: QG1 VAL 94 - QG1 VAL 94 (0.46) kept Peak 3299 (0.70, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3300 (0.91, 0.91, 20.89 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.65) kept QG2 VAL 105 - QG2 VAL 105 (0.40) kept Peak 3301 (0.84, 0.83, 20.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3302 (1.38, 1.37, 18.84 ppm): 1 diagonal assignment: QB ALA 91 - QB ALA 91 (0.63) kept Peak 3303 (0.86, 0.86, 17.88 ppm): 1 diagonal assignment: QG2 ILE 100 - QG2 ILE 100 (0.72) kept Peak 3304 (2.06, 0.71, 17.86 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 2.57, residual support = 6.91: HB3 GLU- 75 - QG2 ILE 101 8.47 +/- 5.81 31.862% * 77.3430% (0.51 2.86 7.87) = 87.804% kept HG3 ARG+ 53 - QG2 ILE 101 13.44 +/- 4.77 14.233% * 15.8873% (0.57 0.52 0.02) = 8.057% kept HG3 PRO 86 - QG2 ILE 101 14.92 +/- 6.15 17.872% * 6.0365% (0.20 0.56 0.02) = 3.844% kept HB2 GLU- 45 - QG2 ILE 101 11.99 +/- 3.75 10.001% * 0.3800% (0.35 0.02 0.02) = 0.135% kept HB VAL 62 - QG2 ILE 101 12.73 +/- 4.82 11.592% * 0.2137% (0.20 0.02 0.02) = 0.088% HB2 LEU 43 - QG2 ILE 101 9.86 +/- 2.58 14.440% * 0.1395% (0.13 0.02 0.02) = 0.072% Distance limit 4.79 A violated in 6 structures by 1.08 A, kept. Peak 3305 (9.31, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.75, support = 6.12, residual support = 70.3: HN ILE 29 - HG12 ILE 29 2.81 +/- 0.82 42.971% * 37.2734% (0.67 6.43 74.43) = 54.697% kept HN ILE 29 - QG2 ILE 29 3.60 +/- 0.36 21.867% * 51.9640% (0.92 6.47 74.43) = 38.804% kept HN LEU 23 - HG12 ILE 29 4.31 +/- 1.30 21.899% * 5.5072% (0.38 1.67 10.96) = 4.119% kept HN LEU 23 - QG2 ILE 29 5.02 +/- 1.19 13.264% * 5.2554% (0.53 1.15 10.96) = 2.380% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3306 (0.91, 3.93, 56.31 ppm): 12 chemical-shift based assignments, quality = 0.692, support = 2.76, residual support = 22.4: QG2 VAL 73 - HA LEU 74 4.10 +/- 0.76 30.763% * 52.0655% (0.72 3.12 22.92) = 78.062% kept QD1 LEU 67 - HA LEU 74 7.38 +/- 3.65 13.398% * 22.1468% (0.59 1.60 25.43) = 14.461% kept HG13 ILE 68 - HA LEU 74 9.44 +/- 2.45 6.232% * 22.0519% (0.65 1.46 12.25) = 6.698% kept QG1 VAL 47 - HA LEU 74 11.44 +/- 3.82 4.068% * 1.6300% (0.53 0.13 0.02) = 0.323% kept QG2 VAL 62 - HA LEU 74 13.21 +/- 5.12 2.815% * 0.8163% (0.11 0.33 0.02) = 0.112% kept QD1 LEU 17 - HA LEU 74 10.14 +/- 4.33 12.736% * 0.1488% (0.32 0.02 0.02) = 0.092% QG2 VAL 99 - HA LEU 74 9.66 +/- 2.98 5.721% * 0.3245% (0.70 0.02 0.02) = 0.090% QG1 VAL 80 - HA LEU 74 6.51 +/- 1.91 15.150% * 0.1006% (0.22 0.02 0.58) = 0.074% QG2 VAL 105 - HA LEU 74 15.23 +/- 5.39 4.863% * 0.2341% (0.50 0.02 0.02) = 0.055% QG2 VAL 87 - HA LEU 74 13.66 +/- 2.22 1.095% * 0.2898% (0.62 0.02 0.02) = 0.015% QG1 VAL 105 - HA LEU 74 14.90 +/- 5.41 1.976% * 0.1358% (0.29 0.02 0.02) = 0.013% HG12 ILE 29 - HA LEU 74 14.28 +/- 2.85 1.185% * 0.0558% (0.12 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): 3 chemical-shift based assignments, quality = 0.48, support = 0.02, residual support = 0.02: HB2 LYS+ 78 - HA LEU 74 8.06 +/- 1.89 62.833% * 48.6039% (0.53 0.02 0.02) = 74.335% kept HB3 ASP- 28 - HA LEU 74 13.83 +/- 3.64 26.825% * 31.7229% (0.35 0.02 0.02) = 20.713% kept HG3 GLU- 50 - HA LEU 74 16.16 +/- 2.43 10.342% * 19.6732% (0.22 0.02 0.02) = 4.952% kept Distance limit 5.50 A violated in 15 structures by 2.23 A, eliminated. Peak unassigned. Peak 3308 (4.00, 0.69, 14.32 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 0.886, residual support = 0.846: HB THR 95 - QD1 ILE 19 7.87 +/- 2.63 17.426% * 63.8899% (0.51 1.16 1.16) = 61.089% kept HB THR 39 - QD1 ILE 19 6.98 +/- 2.75 20.705% * 31.4627% (0.60 0.49 0.39) = 35.744% kept HB THR 38 - QD1 ILE 19 6.59 +/- 1.67 17.717% * 2.4283% (0.15 0.15 0.02) = 2.361% kept HB THR 38 - QD1 ILE 68 8.53 +/- 2.22 11.901% * 0.4037% (0.03 0.12 0.02) = 0.264% kept HB THR 39 - QD1 ILE 68 7.78 +/- 2.27 13.734% * 0.2638% (0.12 0.02 0.02) = 0.199% kept HA1 GLY 92 - QD1 ILE 19 12.79 +/- 1.63 2.390% * 1.1020% (0.51 0.02 0.02) = 0.145% kept HB THR 95 - QD1 ILE 68 8.76 +/- 2.47 11.245% * 0.2248% (0.10 0.02 0.02) = 0.139% kept HA1 GLY 92 - QD1 ILE 68 11.53 +/- 2.81 4.881% * 0.2248% (0.10 0.02 0.02) = 0.060% Distance limit 5.50 A violated in 1 structures by 0.11 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): 4 chemical-shift based assignments, quality = 0.299, support = 1.38, residual support = 2.27: HB2 HIS+ 98 - QD1 ILE 100 3.85 +/- 1.06 62.379% * 39.4433% (0.17 1.75 3.08) = 63.613% kept HG3 MET 97 - QD1 ILE 100 6.48 +/- 1.80 24.768% * 53.7773% (0.53 0.77 0.92) = 34.437% kept HE3 LYS+ 60 - QD1 ILE 100 12.70 +/- 3.00 11.602% * 6.4663% (0.46 0.11 0.02) = 1.940% kept HE3 LYS+ 81 - QD1 ILE 100 18.25 +/- 4.46 1.251% * 0.3132% (0.12 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 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): 5 chemical-shift based assignments, quality = 0.335, support = 2.44, residual support = 25.3: O HG3 PRO 104 - HD2 PRO 104 2.59 +/- 0.29 91.372% * 99.8642% (0.33 10.0 2.44 25.30) = 99.997% kept HB2 LYS+ 108 - HD2 PRO 104 11.69 +/- 3.12 2.371% * 0.0611% (0.20 1.0 0.02 0.02) = 0.002% HB2 GLU- 75 - HD2 PRO 104 14.50 +/- 7.08 4.244% * 0.0155% (0.05 1.0 0.02 0.83) = 0.001% HB3 LYS+ 55 - HD2 PRO 104 15.91 +/- 6.26 1.129% * 0.0280% (0.09 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HD2 PRO 104 15.88 +/- 3.61 0.884% * 0.0311% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.444, support = 4.1, residual support = 26.1: T QD2 LEU 74 - HB3 LEU 67 4.97 +/- 3.34 47.393% * 88.2659% (0.45 10.00 4.26 25.43) = 93.320% kept QG2 ILE 68 - HB3 LEU 67 5.38 +/- 0.87 24.651% * 8.6592% (0.41 1.00 2.17 47.29) = 4.762% kept QD2 LEU 43 - HB3 LEU 67 6.43 +/- 2.23 27.956% * 3.0749% (0.31 1.00 1.01 6.24) = 1.918% 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 = 4.55, residual support = 51.0: O HA LEU 67 - HB3 LEU 67 2.61 +/- 0.26 100.000% *100.0000% (0.06 10.0 4.55 51.03) = 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): 9 chemical-shift based assignments, quality = 0.328, support = 2.51, residual support = 8.08: HD3 LYS+ 20 - HB2 ASP- 28 5.72 +/- 2.07 25.619% * 45.4958% (0.36 2.88 8.10) = 44.882% kept HB3 LYS+ 20 - HB2 ASP- 28 4.79 +/- 1.18 27.694% * 29.1582% (0.25 2.73 8.10) = 31.095% kept HB2 LYS+ 20 - HB2 ASP- 28 5.04 +/- 1.12 25.474% * 24.3600% (0.36 1.54 8.10) = 23.895% kept QG2 THR 39 - HB2 ASP- 28 12.05 +/- 1.96 3.501% * 0.2943% (0.34 0.02 0.02) = 0.040% QG2 THR 38 - HB2 ASP- 28 11.68 +/- 3.03 7.243% * 0.1202% (0.14 0.02 0.02) = 0.034% QB ALA 42 - HB2 ASP- 28 10.78 +/- 2.13 4.864% * 0.1449% (0.17 0.02 0.02) = 0.027% QB ALA 37 - HB2 ASP- 28 14.16 +/- 3.22 2.189% * 0.1202% (0.14 0.02 0.02) = 0.010% HG2 LYS+ 78 - HB2 ASP- 28 18.19 +/- 5.08 1.135% * 0.2280% (0.26 0.02 0.02) = 0.010% QB ALA 91 - HB2 ASP- 28 13.26 +/- 3.73 2.282% * 0.0785% (0.09 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3328 (1.02, 2.13, 45.41 ppm): 3 chemical-shift based assignments, quality = 0.26, support = 2.31, residual support = 6.69: HG2 LYS+ 20 - HB2 ASP- 28 5.23 +/- 1.57 56.631% * 70.1481% (0.23 2.70 8.10) = 82.052% kept HG13 ILE 100 - HB2 ASP- 28 7.28 +/- 3.59 32.615% * 25.0631% (0.40 0.56 0.31) = 16.884% kept QG1 VAL 99 - HB2 ASP- 28 10.20 +/- 2.47 10.754% * 4.7889% (0.34 0.12 0.02) = 1.064% kept Distance limit 5.50 A violated in 2 structures by 0.37 A, kept. Peak 3329 (1.39, 2.38, 45.41 ppm): 9 chemical-shift based assignments, quality = 0.324, support = 2.53, residual support = 8.09: HB2 LYS+ 20 - HB3 ASP- 28 5.14 +/- 0.81 25.857% * 46.0757% (0.36 2.90 8.10) = 46.387% kept HB3 LYS+ 20 - HB3 ASP- 28 4.88 +/- 1.06 28.626% * 28.8278% (0.25 2.69 8.10) = 32.130% kept HD3 LYS+ 20 - HB3 ASP- 28 6.10 +/- 2.14 22.759% * 24.1062% (0.36 1.52 8.10) = 21.361% kept QG2 THR 39 - HB3 ASP- 28 12.10 +/- 1.73 2.501% * 0.2956% (0.34 0.02 0.02) = 0.029% QG2 THR 38 - HB3 ASP- 28 11.78 +/- 2.52 5.254% * 0.1207% (0.14 0.02 0.02) = 0.025% QB ALA 42 - HB3 ASP- 28 10.66 +/- 1.84 4.082% * 0.1455% (0.17 0.02 0.02) = 0.023% QB ALA 91 - HB3 ASP- 28 13.09 +/- 3.89 6.840% * 0.0788% (0.09 0.02 0.02) = 0.021% QB ALA 37 - HB3 ASP- 28 14.31 +/- 2.99 2.817% * 0.1207% (0.14 0.02 0.02) = 0.013% HG2 LYS+ 78 - HB3 ASP- 28 18.00 +/- 4.85 1.263% * 0.2290% (0.26 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3330 (1.02, 2.38, 45.41 ppm): 3 chemical-shift based assignments, quality = 0.2, support = 2.17, residual support = 6.17: HG2 LYS+ 20 - HB3 ASP- 28 5.37 +/- 1.86 57.963% * 59.6777% (0.14 2.70 8.10) = 75.311% kept HG13 ILE 100 - HB3 ASP- 28 7.54 +/- 3.55 30.399% * 35.4320% (0.40 0.56 0.31) = 23.450% kept QG1 VAL 99 - HB3 ASP- 28 10.44 +/- 2.44 11.638% * 4.8903% (0.25 0.12 0.02) = 1.239% kept Distance limit 5.50 A violated in 3 structures by 0.51 A, kept. Peak 3331 (0.68, 3.46, 45.57 ppm): 8 chemical-shift based assignments, quality = 0.53, support = 1.74, residual support = 1.69: QG2 VAL 94 - HA1 GLY 71 4.33 +/- 1.61 37.987% * 33.9712% (0.54 1.83 1.93) = 57.164% kept QD1 ILE 19 - HA1 GLY 71 6.89 +/- 2.52 21.245% * 29.6765% (0.52 1.66 1.38) = 27.928% kept HG12 ILE 19 - HA1 GLY 71 8.52 +/- 2.54 10.660% * 29.8264% (0.54 1.59 1.38) = 14.084% kept QG2 ILE 101 - HA1 GLY 71 12.24 +/- 2.32 2.025% * 5.5338% (0.12 1.31 2.65) = 0.496% kept QG2 ILE 48 - HA1 GLY 71 10.37 +/- 3.46 13.680% * 0.3192% (0.08 0.11 0.02) = 0.193% kept HG LEU 67 - HA1 GLY 71 10.90 +/- 2.50 9.561% * 0.1992% (0.29 0.02 0.02) = 0.084% QG1 VAL 62 - HA1 GLY 71 15.78 +/- 3.98 2.373% * 0.2894% (0.42 0.02 0.02) = 0.030% HG2 PRO 59 - HA1 GLY 71 19.90 +/- 5.58 2.469% * 0.1843% (0.27 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.01 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): 10 chemical-shift based assignments, quality = 0.0686, support = 5.14, residual support = 34.2: HB2 LEU 67 - HB ILE 68 5.38 +/- 0.86 19.941% * 57.2864% (0.05 6.66 47.29) = 71.529% kept HB ILE 100 - HB ILE 68 9.03 +/- 3.35 15.259% * 16.4493% (0.05 1.91 1.87) = 15.716% kept HD3 LYS+ 32 - HB ILE 68 9.45 +/- 2.37 7.885% * 13.2724% (0.31 0.25 0.02) = 6.553% kept HG12 ILE 101 - HB ILE 68 10.57 +/- 3.12 7.615% * 9.9783% (0.05 1.16 0.02) = 4.758% kept HB3 LYS+ 32 - HB ILE 68 9.19 +/- 2.46 8.104% * 0.9312% (0.27 0.02 0.02) = 0.473% kept HB3 LEU 17 - HB ILE 68 9.37 +/- 2.70 7.449% * 0.9999% (0.29 0.02 0.02) = 0.466% kept HB ILE 19 - HB ILE 68 5.54 +/- 1.81 21.318% * 0.2206% (0.06 0.02 10.82) = 0.295% kept HG3 LYS+ 78 - HB ILE 68 14.12 +/- 4.15 3.406% * 0.4184% (0.12 0.02 0.02) = 0.089% HG LEU 17 - HB ILE 68 9.37 +/- 2.25 5.536% * 0.1953% (0.06 0.02 0.02) = 0.068% HG3 LYS+ 60 - HB ILE 68 12.84 +/- 2.72 3.485% * 0.2482% (0.07 0.02 0.02) = 0.054% 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): 1 chemical-shift based assignment, quality = 0.499, support = 6.08, residual support = 43.5: T QD PHE 21 - HB ILE 29 3.30 +/- 0.88 100.000% *100.0000% (0.50 10.00 6.08 43.46) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3337 (5.29, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3338 (5.29, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3339 (7.43, 2.28, 37.56 ppm): 2 chemical-shift based assignments, quality = 0.147, support = 2.21, residual support = 5.14: HN GLU- 64 - HG3 GLU- 64 3.58 +/- 0.76 61.128% * 48.2163% (0.06 3.24 7.56) = 59.419% kept HN THR 61 - HG3 GLU- 64 4.43 +/- 1.07 38.872% * 51.7837% (0.28 0.71 1.59) = 40.581% 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): 9 chemical-shift based assignments, quality = 0.0655, support = 2.59, residual support = 37.1: O T HA GLU- 75 - HB3 GLU- 75 2.62 +/- 0.23 89.135% * 86.8567% (0.07 10.0 10.00 2.59 37.15) = 99.809% kept T HA GLU- 18 - HB3 GLU- 75 13.10 +/- 3.55 1.582% * 2.7098% (0.20 1.0 10.00 0.02 0.02) = 0.055% T HA PRO 59 - HB3 GLU- 75 15.76 +/- 6.07 1.400% * 2.8016% (0.21 1.0 10.00 0.02 0.02) = 0.051% T HA SER 49 - HB3 GLU- 75 14.31 +/- 3.60 1.084% * 2.8016% (0.21 1.0 10.00 0.02 0.02) = 0.039% T HA GLU- 56 - HB3 GLU- 75 16.86 +/- 4.40 1.032% * 1.5206% (0.11 1.0 10.00 0.02 0.02) = 0.020% T HA LYS+ 108 - HB3 GLU- 75 21.64 +/- 6.64 0.398% * 2.7098% (0.20 1.0 10.00 0.02 0.02) = 0.014% HA ALA 42 - HB3 GLU- 75 13.94 +/- 5.11 2.904% * 0.1644% (0.12 1.0 1.00 0.02 0.02) = 0.006% HB3 SER 49 - HB3 GLU- 75 13.93 +/- 3.93 1.975% * 0.1401% (0.11 1.0 1.00 0.02 0.02) = 0.004% HA GLU- 54 - HB3 GLU- 75 18.72 +/- 4.47 0.491% * 0.2955% (0.22 1.0 1.00 0.02 0.02) = 0.002% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 3343 (4.37, 4.36, 72.92 ppm): 8 chemical-shift based assignments, quality = 0.271, support = 2.65, residual support = 14.9: HA LYS+ 60 - HB THR 61 5.01 +/- 0.55 36.548% * 70.8058% (0.27 1.00 2.94 16.82) = 88.471% kept HA SER 88 - HB THR 61 18.91 +/- 7.97 14.048% * 12.4940% (0.27 1.00 0.53 0.02) = 6.000% kept HA ASN 57 - HB THR 61 10.18 +/- 2.50 10.400% * 8.9632% (0.26 1.00 0.39 0.02) = 3.187% kept T HA2 GLY 26 - HB THR 61 16.45 +/- 5.32 10.820% * 4.0524% (0.23 10.00 0.02 0.02) = 1.499% kept T HA1 GLY 26 - HB THR 61 17.13 +/- 5.17 6.509% * 2.3615% (0.13 10.00 0.02 0.02) = 0.525% kept HA THR 38 - HB THR 61 18.79 +/- 5.39 9.544% * 0.4841% (0.27 1.00 0.02 0.02) = 0.158% kept HA TRP 51 - HB THR 61 12.99 +/- 4.08 10.482% * 0.3708% (0.21 1.00 0.02 0.02) = 0.133% kept HA ALA 37 - HB THR 61 20.78 +/- 4.68 1.649% * 0.4682% (0.27 1.00 0.02 0.02) = 0.026% Distance limit 3.97 A violated in 0 structures by 0.52 A, kept. Peak 3344 (4.72, 4.36, 72.92 ppm): 4 chemical-shift based assignments, quality = 0.0425, support = 3.72, residual support = 28.4: O HA THR 61 - HB THR 61 2.53 +/- 0.26 96.943% * 98.1709% (0.04 10.0 3.72 28.38) = 99.980% kept HA THR 39 - HB THR 61 17.32 +/- 5.06 1.621% * 0.6237% (0.27 1.0 0.02 0.02) = 0.011% HA2 GLY 30 - HB THR 61 16.46 +/- 4.62 0.799% * 0.6348% (0.27 1.0 0.02 0.02) = 0.005% HA PRO 31 - HB THR 61 16.30 +/- 4.28 0.637% * 0.5706% (0.25 1.0 0.02 0.02) = 0.004% Distance limit 5.07 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 = 0.0545, support = 5.49, residual support = 28.3: HN VAL 62 - HB THR 61 3.42 +/- 0.37 93.875% * 96.1150% (0.05 5.50 28.37) = 99.917% kept HN THR 95 - HB THR 61 18.59 +/- 5.38 2.562% * 1.3509% (0.21 0.02 0.02) = 0.038% HN SER 69 - HB THR 61 14.52 +/- 3.41 2.754% * 1.0008% (0.16 0.02 0.02) = 0.031% HN PHE 34 - HB THR 61 19.54 +/- 3.31 0.809% * 1.5333% (0.24 0.02 0.02) = 0.014% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 3346 (1.46, 0.39, 29.23 ppm): 10 chemical-shift based assignments, quality = 0.586, support = 2.24, residual support = 10.5: HB3 LEU 67 - HG12 ILE 48 8.17 +/- 4.11 13.822% * 43.0049% (0.79 2.18 12.60) = 41.748% kept HB3 LEU 67 - HG13 ILE 48 8.17 +/- 4.18 15.431% * 36.9117% (0.53 2.81 12.60) = 40.004% kept QB ALA 70 - HG12 ILE 48 9.13 +/- 4.85 12.604% * 8.3381% (0.26 1.27 1.50) = 7.381% kept QB ALA 70 - HG13 ILE 48 8.85 +/- 5.00 17.067% * 5.8539% (0.18 1.34 1.50) = 7.017% kept HB3 LYS+ 60 - HG12 ILE 48 9.81 +/- 5.30 12.195% * 2.9951% (0.32 0.37 0.02) = 2.565% kept HB3 LYS+ 60 - HG13 ILE 48 10.18 +/- 5.38 7.173% * 1.8307% (0.22 0.34 0.02) = 0.922% kept HG3 LYS+ 55 - HG12 ILE 48 11.10 +/- 3.95 3.982% * 0.6873% (0.17 0.17 0.02) = 0.192% kept HG LEU 90 - HG13 ILE 48 13.59 +/- 5.70 9.223% * 0.1293% (0.26 0.02 0.02) = 0.084% HG LEU 90 - HG12 ILE 48 13.74 +/- 5.85 5.591% * 0.1940% (0.39 0.02 0.02) = 0.076% HG3 LYS+ 55 - HG13 ILE 48 11.41 +/- 4.17 2.911% * 0.0551% (0.11 0.02 0.02) = 0.011% Distance limit 5.17 A violated in 2 structures by 0.36 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 = 4.25, residual support = 46.9: O HB VAL 47 - HA VAL 47 2.83 +/- 0.25 73.569% * 99.4652% (0.44 10.0 4.25 46.93) = 99.968% kept HB3 LYS+ 78 - HA VAL 47 15.41 +/- 6.33 13.743% * 0.1231% (0.55 1.0 0.02 0.02) = 0.023% HB3 GLU- 75 - HA VAL 47 13.95 +/- 4.89 2.670% * 0.0838% (0.37 1.0 0.02 0.02) = 0.003% HB2 ASP- 28 - HA VAL 47 12.84 +/- 2.78 1.285% * 0.0995% (0.44 1.0 0.02 0.02) = 0.002% HG3 GLN 102 - HA VAL 47 15.54 +/- 4.66 0.844% * 0.1175% (0.52 1.0 0.02 0.02) = 0.001% HB VAL 87 - HA VAL 47 14.59 +/- 7.13 5.079% * 0.0168% (0.08 1.0 0.02 0.02) = 0.001% HG2 PRO 104 - HA VAL 47 17.71 +/- 4.73 1.054% * 0.0605% (0.27 1.0 0.02 0.02) = 0.001% HG2 GLN 102 - HA VAL 47 14.90 +/- 4.91 1.140% * 0.0168% (0.08 1.0 0.02 0.02) = 0.000% HB VAL 99 - HA VAL 47 17.15 +/- 3.64 0.616% * 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): 18 chemical-shift based assignments, quality = 0.822, support = 3.39, residual support = 45.8: O QG2 VAL 62 - HA VAL 62 2.96 +/- 0.30 50.510% * 90.9492% (0.82 10.0 3.42 46.02) = 98.231% kept HG3 LYS+ 63 - HA VAL 62 5.82 +/- 1.00 9.795% * 8.2784% (0.68 1.0 2.20 33.49) = 1.734% kept HG12 ILE 68 - HA VAL 62 14.80 +/- 3.52 2.362% * 0.0855% (0.77 1.0 0.02 0.02) = 0.004% HG12 ILE 29 - HA VAL 62 16.33 +/- 4.25 2.014% * 0.0932% (0.84 1.0 0.02 0.02) = 0.004% QG1 VAL 105 - HA VAL 62 16.20 +/- 5.70 1.768% * 0.0966% (0.88 1.0 0.02 0.02) = 0.004% QG2 ILE 29 - HA VAL 62 12.98 +/- 3.27 1.863% * 0.0855% (0.77 1.0 0.02 0.02) = 0.003% HG12 ILE 68 - HA VAL 40 7.56 +/- 1.62 5.939% * 0.0257% (0.23 1.0 0.02 0.02) = 0.003% QG2 ILE 29 - HA VAL 40 8.59 +/- 2.38 5.699% * 0.0257% (0.23 1.0 0.02 0.02) = 0.003% QD1 LEU 17 - HA VAL 62 15.46 +/- 4.20 1.330% * 0.0951% (0.86 1.0 0.02 0.02) = 0.003% HG12 ILE 29 - HA VAL 40 10.53 +/- 3.13 3.938% * 0.0280% (0.25 1.0 0.02 0.02) = 0.002% QG2 VAL 99 - HA VAL 62 14.38 +/- 4.63 1.974% * 0.0518% (0.47 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HA VAL 40 11.09 +/- 2.82 2.941% * 0.0286% (0.26 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HA VAL 40 12.15 +/- 4.23 4.817% * 0.0144% (0.13 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HA VAL 62 14.62 +/- 4.22 1.061% * 0.0480% (0.43 1.0 0.02 0.15) = 0.001% QG2 VAL 62 - HA VAL 40 14.12 +/- 4.33 1.631% * 0.0273% (0.25 1.0 0.02 0.02) = 0.001% HG3 LYS+ 63 - HA VAL 40 17.84 +/- 4.91 0.870% * 0.0226% (0.20 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 40 16.92 +/- 3.27 0.636% * 0.0290% (0.26 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 40 12.59 +/- 1.98 0.850% * 0.0156% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 3350 (0.90, 0.89, 25.09 ppm): 20 chemical-shift based assignments, quality = 0.189, support = 0.671, residual support = 0.196: QG2 VAL 87 - QD1 LEU 90 6.78 +/- 2.29 12.410% * 21.7153% (0.26 0.68 0.24) = 44.396% kept QG1 VAL 47 - QD1 LEU 17 9.89 +/- 3.56 7.418% * 16.1383% (0.12 1.12 0.32) = 19.723% kept QG1 VAL 40 - QD1 LEU 17 10.01 +/- 2.74 6.697% * 5.7190% (0.07 0.67 0.02) = 6.310% kept QG1 VAL 80 - QD1 LEU 90 11.46 +/- 2.18 2.031% * 18.8542% (0.27 0.56 0.02) = 6.309% kept QD1 LEU 67 - QD1 LEU 17 9.15 +/- 2.80 5.063% * 6.7537% (0.11 0.50 0.19) = 5.633% kept QG2 VAL 87 - QD1 LEU 17 8.79 +/- 4.13 6.866% * 3.3645% (0.11 0.26 0.02) = 3.806% kept QG2 VAL 47 - QD1 LEU 17 10.73 +/- 3.20 3.271% * 5.0078% (0.08 0.51 0.32) = 2.698% kept HG13 ILE 68 - QD1 LEU 90 12.37 +/- 3.31 2.025% * 7.4731% (0.25 0.24 0.02) = 2.494% kept HG13 ILE 68 - QD1 LEU 17 8.30 +/- 1.61 4.113% * 3.2122% (0.10 0.25 0.02) = 2.177% kept QG2 VAL 105 - QD1 LEU 17 13.39 +/- 5.53 8.062% * 1.2121% (0.12 0.08 0.02) = 1.610% kept QG1 VAL 80 - QD1 LEU 17 11.33 +/- 2.98 2.451% * 3.5022% (0.11 0.25 0.02) = 1.414% kept QG1 VAL 40 - QD1 LEU 90 13.83 +/- 3.24 2.924% * 2.0869% (0.17 0.10 0.02) = 1.005% kept QD1 LEU 67 - QD1 LEU 90 11.60 +/- 2.77 2.165% * 2.5374% (0.26 0.08 0.02) = 0.905% kept QG1 VAL 47 - QD1 LEU 90 10.98 +/- 3.14 4.403% * 0.6939% (0.28 0.02 0.02) = 0.503% kept QG2 VAL 47 - QD1 LEU 90 11.28 +/- 3.39 4.585% * 0.4745% (0.19 0.02 0.02) = 0.358% kept QG2 VAL 73 - QD1 LEU 90 9.20 +/- 3.11 7.575% * 0.2039% (0.08 0.02 0.02) = 0.255% kept QG2 VAL 99 - QD1 LEU 90 12.73 +/- 4.01 4.847% * 0.1829% (0.07 0.02 0.02) = 0.146% kept QG2 VAL 105 - QD1 LEU 90 17.48 +/- 5.05 0.819% * 0.7079% (0.28 0.02 0.02) = 0.096% QG2 VAL 73 - QD1 LEU 17 8.62 +/- 3.24 6.510% * 0.0845% (0.03 0.02 0.02) = 0.091% QG2 VAL 99 - QD1 LEU 17 9.79 +/- 2.83 5.765% * 0.0757% (0.03 0.02 0.02) = 0.072% Distance limit 2.40 A violated in 11 structures by 1.42 A, kept. Not enough quality. Peak unassigned. 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 = 0.257, support = 6.01, residual support = 116.0: O HN ILE 48 - HA ILE 48 2.80 +/- 0.12 53.782% * 46.2689% (0.16 10.0 6.30 133.42) = 84.728% kept HN VAL 47 - HA ILE 48 5.19 +/- 0.25 8.707% * 50.7221% (0.79 1.0 4.50 19.49) = 15.037% kept HN VAL 47 - HB2 SER 69 11.48 +/- 3.40 2.372% * 1.6457% (0.26 1.0 0.44 0.02) = 0.133% kept QD PHE 34 - HB2 SER 69 8.64 +/- 2.66 8.040% * 0.0762% (0.27 1.0 0.02 0.02) = 0.021% QE PHE 34 - HB2 SER 69 8.32 +/- 2.51 9.335% * 0.0615% (0.22 1.0 0.02 0.02) = 0.020% HN ARG+ 84 - HA ILE 48 12.77 +/- 4.23 1.785% * 0.2212% (0.78 1.0 0.02 0.02) = 0.013% HZ PHE 34 - HB2 SER 69 9.68 +/- 3.13 6.222% * 0.0615% (0.22 1.0 0.02 0.02) = 0.013% HZ2 TRP 51 - HA ILE 48 11.98 +/- 3.18 1.671% * 0.1872% (0.66 1.0 0.02 0.02) = 0.011% HN ARG+ 84 - HB2 SER 69 11.79 +/- 3.28 2.675% * 0.0727% (0.26 1.0 0.02 0.02) = 0.007% QE PHE 34 - HA ILE 48 12.99 +/- 2.97 0.880% * 0.1872% (0.66 1.0 0.02 0.02) = 0.006% HZ PHE 34 - HA ILE 48 14.24 +/- 3.96 0.870% * 0.1872% (0.66 1.0 0.02 0.02) = 0.006% QD PHE 34 - HA ILE 48 14.14 +/- 2.34 0.540% * 0.2317% (0.81 1.0 0.02 0.02) = 0.004% HZ2 TRP 51 - HB2 SER 69 15.61 +/- 4.36 0.738% * 0.0615% (0.22 1.0 0.02 0.02) = 0.002% HN ILE 48 - HB2 SER 69 10.97 +/- 3.27 2.381% * 0.0152% (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 3356 (3.43, 3.43, 65.81 ppm): 2 diagonal assignments: HA ILE 48 - HA ILE 48 (0.79) kept HB2 SER 69 - HB2 SER 69 (0.26) kept Peak 3357 (8.75, 3.44, 66.51 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 4.18, residual support = 46.0: O HN VAL 62 - HA VAL 62 2.75 +/- 0.08 78.179% * 99.7267% (0.87 10.0 4.18 46.02) = 99.992% kept HN GLU- 56 - HA VAL 62 10.84 +/- 3.65 4.542% * 0.0719% (0.62 1.0 0.02 1.03) = 0.004% HN PHE 34 - HA VAL 40 8.52 +/- 2.49 9.183% * 0.0109% (0.09 1.0 0.02 0.02) = 0.001% HN ILE 101 - HA VAL 62 15.62 +/- 4.78 0.919% * 0.0764% (0.66 1.0 0.02 0.02) = 0.001% HN PHE 34 - HA VAL 62 20.27 +/- 4.16 0.395% * 0.0807% (0.70 1.0 0.02 0.02) = 0.000% HN VAL 62 - HA VAL 40 16.47 +/- 4.70 2.202% * 0.0134% (0.12 1.0 0.02 0.02) = 0.000% HN GLU- 56 - HA VAL 40 15.76 +/- 3.97 2.768% * 0.0097% (0.08 1.0 0.02 0.02) = 0.000% HN ILE 101 - HA VAL 40 13.87 +/- 3.80 1.811% * 0.0103% (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 3358 (0.56, 1.63, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 3.2, residual support = 38.6: O T QD1 ILE 101 - HG12 ILE 101 2.14 +/- 0.02 34.672% * 79.3413% (0.77 10.0 10.00 3.45 38.65) = 68.544% kept O HG13 ILE 101 - HG12 ILE 101 1.75 +/- 0.00 63.229% * 19.9606% (0.19 10.0 1.00 2.66 38.65) = 31.447% kept T QD1 LEU 23 - HG12 ILE 101 11.24 +/- 3.39 1.028% * 0.1402% (0.14 1.0 10.00 0.02 0.02) = 0.004% T QD1 ILE 101 - HG3 ARG+ 84 13.46 +/- 3.49 0.304% * 0.4642% (0.45 1.0 10.00 0.02 0.02) = 0.004% T QD1 LEU 23 - HG3 ARG+ 84 15.03 +/- 4.61 0.555% * 0.0820% (0.08 1.0 10.00 0.02 0.02) = 0.001% HG13 ILE 101 - HG3 ARG+ 84 16.50 +/- 4.63 0.213% * 0.0117% (0.11 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 3359 (8.01, 3.84, 64.57 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 0.02, residual support = 0.02: HN SER 27 - HB2 SER 85 16.55 +/- 5.41 23.870% * 67.2554% (0.38 0.02 0.02) = 67.240% kept HN LEU 43 - HB2 SER 85 13.46 +/- 3.51 32.498% * 11.8047% (0.07 0.02 0.02) = 16.068% kept HN SER 27 - HB3 SER 88 17.58 +/- 5.57 17.847% * 17.8133% (0.10 0.02 0.02) = 13.315% kept HN LEU 43 - HB3 SER 88 14.14 +/- 3.96 25.786% * 3.1266% (0.02 0.02 0.02) = 3.377% kept Distance limit 5.50 A violated in 19 structures by 5.33 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): 9 chemical-shift based assignments, quality = 0.706, support = 1.52, residual support = 10.7: QG2 ILE 29 - QD1 LEU 23 3.98 +/- 1.15 32.860% * 49.5608% (0.71 1.74 10.96) = 60.320% kept HG12 ILE 29 - QD1 LEU 23 4.26 +/- 1.24 29.692% * 33.9361% (0.72 1.18 10.96) = 37.322% kept QG2 VAL 99 - QD1 LEU 23 10.55 +/- 2.42 3.380% * 13.7109% (0.22 1.54 2.70) = 1.717% kept HG12 ILE 68 - QD1 LEU 23 9.36 +/- 3.03 13.787% * 0.5705% (0.71 0.02 0.02) = 0.291% kept QD1 LEU 17 - QD1 LEU 23 10.52 +/- 3.74 10.625% * 0.4609% (0.58 0.02 0.02) = 0.181% kept QG1 VAL 105 - QD1 LEU 23 11.67 +/- 3.32 4.657% * 0.4808% (0.60 0.02 0.02) = 0.083% QG2 VAL 62 - QD1 LEU 23 11.59 +/- 2.92 2.256% * 0.5756% (0.72 0.02 0.02) = 0.048% HG3 LYS+ 63 - QD1 LEU 23 14.27 +/- 3.49 1.478% * 0.5445% (0.68 0.02 0.02) = 0.030% QG2 VAL 73 - QD1 LEU 23 12.30 +/- 2.30 1.265% * 0.1600% (0.20 0.02 0.02) = 0.008% Distance limit 4.75 A violated in 0 structures by 0.03 A, kept. Peak 3372 (1.64, 0.59, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.601, support = 2.66, residual support = 48.0: O HG LEU 23 - QD1 LEU 23 2.11 +/- 0.02 86.014% * 90.7736% (0.60 10.0 1.00 2.67 48.33) = 99.319% kept HB3 ARG+ 22 - QD1 LEU 23 6.16 +/- 1.27 6.619% * 7.6639% (0.52 1.0 1.00 1.94 6.06) = 0.645% kept T HG12 ILE 101 - QD1 LEU 23 11.24 +/- 3.39 2.358% * 0.8305% (0.55 1.0 10.00 0.02 0.02) = 0.025% T HG3 ARG+ 84 - QD1 LEU 23 15.03 +/- 4.61 1.272% * 0.4468% (0.30 1.0 10.00 0.02 0.02) = 0.007% HB ILE 100 - QD1 LEU 23 9.94 +/- 2.47 1.507% * 0.0831% (0.55 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 67 - QD1 LEU 23 10.20 +/- 1.65 1.016% * 0.0831% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - QD1 LEU 23 11.51 +/- 1.75 0.675% * 0.0703% (0.47 1.0 1.00 0.02 0.12) = 0.001% HG3 LYS+ 78 - QD1 LEU 23 16.10 +/- 4.01 0.540% * 0.0487% (0.32 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 3373 (1.91, 0.59, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.55, support = 3.06, residual support = 42.8: O T HB2 LEU 23 - QD1 LEU 23 2.47 +/- 0.39 65.670% * 58.5352% (0.58 10.0 10.00 3.11 48.33) = 85.479% kept T HB ILE 29 - QD1 LEU 23 5.07 +/- 1.37 16.193% * 38.4604% (0.38 1.0 10.00 2.89 10.96) = 13.849% kept HB3 GLN 102 - QD1 LEU 23 10.35 +/- 5.14 10.940% * 2.7171% (0.71 1.0 1.00 0.75 0.80) = 0.661% kept HB3 GLU- 54 - QD1 LEU 23 8.61 +/- 2.39 3.000% * 0.0717% (0.71 1.0 1.00 0.02 0.02) = 0.005% HB3 GLU- 56 - QD1 LEU 23 9.36 +/- 2.38 2.063% * 0.0611% (0.60 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 63 - QD1 LEU 23 14.29 +/- 3.90 1.103% * 0.0717% (0.71 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 18 - QD1 LEU 23 13.12 +/- 1.82 0.670% * 0.0328% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 LEU 23 16.77 +/- 2.45 0.362% * 0.0502% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3374 (2.18, 0.59, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.624, support = 1.45, residual support = 2.04: T HB VAL 99 - QD1 LEU 23 12.42 +/- 2.82 12.339% * 78.8417% (0.62 10.00 1.96 2.70) = 65.765% kept T HG2 GLN 102 - QD1 LEU 23 9.59 +/- 5.38 25.259% * 18.9295% (0.62 10.00 0.47 0.80) = 32.325% kept HB2 ASP- 82 - QD1 LEU 23 15.67 +/- 5.12 13.040% * 2.0125% (0.65 1.00 0.48 0.16) = 1.774% kept HG3 GLU- 54 - QD1 LEU 23 9.17 +/- 2.69 21.598% * 0.0349% (0.27 1.00 0.02 0.02) = 0.051% HB3 PRO 104 - QD1 LEU 23 13.45 +/- 3.27 7.064% * 0.0921% (0.71 1.00 0.02 0.02) = 0.044% HB3 GLU- 75 - QD1 LEU 23 13.37 +/- 2.87 10.829% * 0.0280% (0.22 1.00 0.02 0.02) = 0.021% HG2 PRO 104 - QD1 LEU 23 13.34 +/- 3.58 4.947% * 0.0382% (0.30 1.00 0.02 0.02) = 0.013% HA1 GLY 58 - QD1 LEU 23 12.87 +/- 2.39 4.924% * 0.0232% (0.18 1.00 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 10 structures by 2.81 A, kept. Peak 3375 (2.76, 0.59, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.329, support = 1.01, residual support = 1.45: HB3 PHE 21 - QD1 LEU 23 5.20 +/- 1.20 62.609% * 46.3452% (0.27 1.13 1.94) = 64.368% kept HE3 LYS+ 20 - QD1 LEU 23 8.77 +/- 2.25 30.062% * 53.3593% (0.44 0.81 0.57) = 35.584% kept HB3 ASN 89 - QD1 LEU 23 15.14 +/- 5.34 7.329% * 0.2955% (0.10 0.02 0.02) = 0.048% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 3376 (4.79, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.253, support = 0.02, residual support = 0.0519: HA GLU- 107 - QD1 LEU 23 15.94 +/- 4.66 41.174% * 74.3962% (0.32 0.02 0.02) = 67.038% kept HA MET 97 - QD1 LEU 23 12.62 +/- 1.65 58.826% * 25.6038% (0.11 0.02 0.12) = 32.962% kept Distance limit 5.46 A violated in 20 structures by 5.72 A, eliminated. Peak unassigned. Peak 3377 (6.72, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.271, support = 3.95, residual support = 32.6: HZ3 TRP 51 - QD1 LEU 23 2.69 +/- 0.73 97.111% * 89.2285% (0.27 3.96 32.74) = 99.642% kept QE TYR 83 - QD1 LEU 23 12.50 +/- 2.41 2.889% * 10.7715% (0.55 0.23 0.02) = 0.358% kept 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 = 0.655, support = 4.61, residual support = 32.7: HH2 TRP 51 - QD1 LEU 23 2.51 +/- 0.71 66.214% * 84.2929% (0.68 4.89 32.74) = 91.318% kept HN TRP 51 - QD1 LEU 23 4.38 +/- 1.33 33.786% * 15.7071% (0.38 1.64 32.74) = 8.682% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3379 (2.93, 0.59, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.538, support = 1.37, residual support = 0.879: HB2 HIS+ 98 - QD1 LEU 23 10.76 +/- 2.19 26.294% * 51.7219% (0.44 2.13 1.60) = 53.240% kept HG3 MET 97 - QD1 LEU 23 11.72 +/- 2.15 22.739% * 24.1326% (0.71 0.61 0.12) = 21.482% kept HE3 LYS+ 60 - QD1 LEU 23 9.42 +/- 3.53 34.153% * 13.8247% (0.70 0.36 0.02) = 18.484% kept HE3 LYS+ 81 - QD1 LEU 23 19.35 +/- 5.51 16.814% * 10.3208% (0.35 0.53 0.02) = 6.794% kept Distance limit 5.50 A violated in 12 structures by 1.97 A, kept. Peak 3380 (7.35, 0.59, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 3.14, residual support = 30.6: HZ2 TRP 51 - QD1 LEU 23 3.04 +/- 0.66 65.198% * 78.0921% (0.38 3.32 32.74) = 93.329% kept HE22 GLN 102 - QD1 LEU 23 10.40 +/- 5.36 17.524% * 20.3572% (0.44 0.75 0.80) = 6.539% kept HE ARG+ 53 - QD1 LEU 23 8.05 +/- 2.28 6.227% * 0.4709% (0.38 0.02 0.02) = 0.054% QE PHE 34 - QD1 LEU 23 9.37 +/- 1.80 4.511% * 0.4709% (0.38 0.02 0.02) = 0.039% HZ PHE 34 - QD1 LEU 23 10.28 +/- 2.28 3.673% * 0.4709% (0.38 0.02 0.02) = 0.032% QD PHE 34 - QD1 LEU 23 10.38 +/- 1.62 2.867% * 0.1381% (0.11 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3381 (7.51, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.547, support = 2.13, residual support = 32.4: HE3 TRP 51 - QD1 LEU 23 3.33 +/- 0.72 92.449% * 87.3036% (0.55 2.15 32.74) = 98.826% kept HN ASP- 82 - QD1 LEU 23 16.31 +/- 4.64 7.551% * 12.6964% (0.27 0.64 0.16) = 1.174% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3382 (9.31, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.459, support = 3.74, residual support = 34.6: HN LEU 23 - QD1 LEU 23 3.22 +/- 0.84 73.613% * 38.1824% (0.35 3.91 48.33) = 63.277% kept HN ILE 29 - QD1 LEU 23 5.66 +/- 1.45 26.387% * 61.8176% (0.65 3.44 10.96) = 36.723% 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): 9 chemical-shift based assignments, quality = 0.126, support = 0.943, residual support = 6.79: T HG LEU 17 - QD2 LEU 90 9.29 +/- 6.49 24.406% * 67.4492% (0.11 10.00 0.91 7.32) = 79.584% kept HB3 LEU 17 - QD2 LEU 90 10.15 +/- 6.66 17.394% * 15.4651% (0.16 1.00 1.41 7.32) = 13.005% kept HB3 LYS+ 32 - QD2 LEU 90 14.33 +/- 5.59 8.514% * 9.6181% (0.27 1.00 0.53 0.18) = 3.959% kept HD3 LYS+ 32 - QD2 LEU 90 14.39 +/- 5.39 9.712% * 6.8385% (0.20 1.00 0.52 0.18) = 3.211% kept HB ILE 19 - QD2 LEU 90 12.52 +/- 3.30 8.172% * 0.1622% (0.12 1.00 0.02 0.02) = 0.064% HG3 LYS+ 60 - QD2 LEU 90 17.95 +/- 4.24 6.692% * 0.1761% (0.13 1.00 0.02 0.02) = 0.057% HD3 LYS+ 81 - QD2 LEU 90 13.10 +/- 2.75 9.406% * 0.1117% (0.08 1.00 0.02 0.02) = 0.051% HD3 LYS+ 60 - QD2 LEU 90 17.62 +/- 4.80 8.128% * 0.1234% (0.09 1.00 0.02 0.02) = 0.048% HG3 LYS+ 78 - QD2 LEU 90 14.06 +/- 3.40 7.577% * 0.0558% (0.04 1.00 0.02 0.02) = 0.020% Distance limit 4.34 A violated in 9 structures by 3.76 A, kept. Peak 3389 (0.85, 0.85, 23.55 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 1.88, residual support = 15.7: O QD1 LEU 90 - QD2 LEU 90 2.05 +/- 0.06 80.573% * 62.2069% (0.14 10.0 1.00 1.91 16.44) = 94.022% kept T QG1 VAL 94 - QD2 LEU 90 5.65 +/- 1.77 11.235% * 17.6682% (0.08 1.0 10.00 0.92 1.67) = 3.724% kept T QD2 LEU 17 - QD2 LEU 90 8.36 +/- 5.09 6.238% * 19.1032% (0.04 1.0 10.00 2.35 7.32) = 2.235% kept T QD1 ILE 29 - QD2 LEU 90 12.86 +/- 3.66 1.148% * 0.8505% (0.18 1.0 10.00 0.02 0.02) = 0.018% HB ILE 101 - QD2 LEU 90 16.93 +/- 3.73 0.330% * 0.1110% (0.24 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - QD2 LEU 90 13.64 +/- 2.92 0.476% * 0.0603% (0.13 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3390 (3.81, 0.85, 23.55 ppm): 3 chemical-shift based assignments, quality = 0.191, support = 0.119, residual support = 1.86: HA2 GLY 92 - QD2 LEU 90 5.81 +/- 1.19 70.482% * 69.3003% (0.18 0.13 2.03) = 91.503% kept HA GLU- 45 - QD2 LEU 90 14.06 +/- 3.94 16.801% * 15.4692% (0.26 0.02 0.02) = 4.869% kept HB3 SER 41 - QD2 LEU 90 16.69 +/- 4.11 12.716% * 15.2305% (0.26 0.02 0.02) = 3.628% kept Distance limit 5.50 A violated in 1 structures by 0.52 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3391 (0.58, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 3.13, residual support = 48.3: O QD1 LEU 23 - QD2 LEU 23 2.08 +/- 0.05 96.568% * 99.9798% (0.92 10.0 3.13 48.33) = 99.999% kept QD1 ILE 101 - QD2 LEU 23 8.93 +/- 2.28 3.432% * 0.0202% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 3392 (2.17, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.856, support = 0.806, residual support = 1.34: HG2 GLN 102 - QD2 LEU 23 9.72 +/- 4.52 21.450% * 29.9758% (0.88 0.75 0.80) = 38.422% kept HB VAL 99 - QD2 LEU 23 11.80 +/- 3.16 15.203% * 40.0095% (0.88 1.00 2.70) = 36.346% kept HB2 ASP- 82 - QD2 LEU 23 15.04 +/- 5.67 14.680% * 25.3108% (0.86 0.65 0.16) = 22.203% kept HG3 GLN 102 - QD2 LEU 23 10.42 +/- 4.31 12.501% * 2.6867% (0.13 0.47 0.80) = 2.007% kept HG2 PRO 104 - QD2 LEU 23 13.35 +/- 3.05 7.185% * 0.7578% (0.83 0.02 0.02) = 0.325% kept HB3 PRO 104 - QD2 LEU 23 13.59 +/- 2.80 8.085% * 0.6458% (0.71 0.02 0.02) = 0.312% kept HB3 GLU- 75 - QD2 LEU 23 12.77 +/- 2.74 10.654% * 0.3528% (0.39 0.02 0.02) = 0.225% kept HB3 LYS+ 78 - QD2 LEU 23 14.94 +/- 4.54 10.242% * 0.2608% (0.29 0.02 0.02) = 0.160% kept Distance limit 5.50 A violated in 8 structures by 1.61 A, kept. Peak 3393 (2.76, 0.29, 23.82 ppm): 3 chemical-shift based assignments, quality = 0.352, support = 1.1, residual support = 1.49: HB3 PHE 21 - QD2 LEU 23 4.46 +/- 1.45 66.808% * 45.8517% (0.29 1.23 1.94) = 67.495% kept HE3 LYS+ 20 - QD2 LEU 23 8.29 +/- 1.86 27.414% * 53.7249% (0.49 0.84 0.57) = 32.451% kept HB3 ASN 89 - QD2 LEU 23 14.87 +/- 5.22 5.778% * 0.4233% (0.16 0.02 0.02) = 0.054% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3394 (2.91, 0.29, 23.82 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 0.857, residual support = 1.11: HB2 HIS+ 98 - QD2 LEU 23 10.10 +/- 2.89 25.612% * 63.5528% (0.83 1.05 1.60) = 68.207% kept HG3 MET 97 - QD2 LEU 23 11.13 +/- 2.92 19.924% * 17.6980% (0.38 0.64 0.12) = 14.776% kept HE3 LYS+ 60 - QD2 LEU 23 10.11 +/- 3.58 25.746% * 10.7812% (0.45 0.33 0.02) = 11.631% kept HE3 LYS+ 81 - QD2 LEU 23 18.69 +/- 6.10 16.294% * 7.6321% (0.90 0.12 0.02) = 5.211% kept HB3 ASN 57 - QD2 LEU 23 13.01 +/- 2.77 12.425% * 0.3358% (0.23 0.02 0.02) = 0.175% kept Distance limit 5.50 A violated in 8 structures by 1.35 A, kept. Peak 3395 (3.26, 0.29, 23.82 ppm): 3 chemical-shift based assignments, quality = 0.317, support = 3.08, residual support = 48.3: HA LEU 23 - QD2 LEU 23 2.83 +/- 0.77 86.523% * 99.0062% (0.32 3.08 48.33) = 99.925% kept HD3 ARG+ 53 - QD2 LEU 23 8.61 +/- 2.32 11.638% * 0.4699% (0.23 0.02 0.02) = 0.064% HE3 LYS+ 63 - QD2 LEU 23 15.63 +/- 3.78 1.839% * 0.5239% (0.26 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3396 (3.72, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.289, support = 0.02, residual support = 0.02: HA LEU 43 - QD2 LEU 23 8.00 +/- 2.07 69.836% * 71.5947% (0.32 0.02 0.02) = 85.371% kept HD3 PRO 104 - QD2 LEU 23 12.98 +/- 3.62 30.164% * 28.4053% (0.13 0.02 0.02) = 14.629% kept Distance limit 5.50 A violated in 16 structures by 2.32 A, eliminated. Peak unassigned. Peak 3397 (3.85, 0.29, 23.82 ppm): 5 chemical-shift based assignments, quality = 0.692, support = 0.02, residual support = 0.02: HD3 PRO 86 - QD2 LEU 23 14.05 +/- 5.29 19.371% * 29.0586% (0.91 0.02 0.02) = 26.906% kept HB2 SER 85 - QD2 LEU 23 13.24 +/- 5.04 22.225% * 22.6561% (0.71 0.02 0.02) = 24.069% kept HB3 SER 77 - QD2 LEU 23 14.20 +/- 4.10 26.315% * 17.9810% (0.56 0.02 0.02) = 22.618% kept HB3 SER 88 - QD2 LEU 23 13.78 +/- 5.17 24.266% * 19.1779% (0.60 0.02 0.02) = 22.245% kept HA2 GLY 92 - QD2 LEU 23 17.67 +/- 2.88 7.824% * 11.1263% (0.35 0.02 0.02) = 4.161% kept Distance limit 5.50 A violated in 17 structures by 3.55 A, eliminated. Peak unassigned. Peak 3398 (4.35, 0.29, 23.82 ppm): 7 chemical-shift based assignments, quality = 0.796, support = 0.621, residual support = 0.198: HA1 GLY 26 - QD2 LEU 23 5.24 +/- 1.81 30.546% * 78.4571% (0.81 0.67 0.21) = 91.332% kept HB THR 61 - QD2 LEU 23 12.82 +/- 2.90 10.040% * 14.0412% (0.86 0.11 0.02) = 5.372% kept HA2 GLY 26 - QD2 LEU 23 4.82 +/- 1.97 39.096% * 1.4163% (0.49 0.02 0.21) = 2.110% kept HA LYS+ 60 - QD2 LEU 23 11.97 +/- 2.26 6.730% * 2.6639% (0.16 0.11 0.02) = 0.683% kept HA VAL 94 - QD2 LEU 23 15.42 +/- 1.93 3.415% * 2.3350% (0.81 0.02 0.02) = 0.304% kept HA SER 88 - QD2 LEU 23 14.96 +/- 5.09 6.292% * 0.4153% (0.14 0.02 0.02) = 0.100% HA THR 38 - QD2 LEU 23 13.28 +/- 2.73 3.882% * 0.6712% (0.23 0.02 0.02) = 0.099% Distance limit 5.50 A violated in 2 structures by 0.27 A, kept. Peak 3399 (7.33, 0.29, 23.82 ppm): 6 chemical-shift based assignments, quality = 0.924, support = 2.94, residual support = 32.6: HZ2 TRP 51 - QD2 LEU 23 4.38 +/- 0.81 49.705% * 97.3766% (0.93 2.95 32.74) = 99.447% kept QE PHE 34 - QD2 LEU 23 8.83 +/- 1.97 12.131% * 0.6592% (0.93 0.02 0.02) = 0.164% kept HZ PHE 34 - QD2 LEU 23 9.68 +/- 2.53 10.222% * 0.6592% (0.93 0.02 0.02) = 0.138% kept HN VAL 47 - QD2 LEU 23 7.84 +/- 2.26 15.046% * 0.4264% (0.60 0.02 0.02) = 0.132% kept QD PHE 34 - QD2 LEU 23 9.79 +/- 1.83 8.000% * 0.4787% (0.67 0.02 0.02) = 0.079% HN ARG+ 84 - QD2 LEU 23 14.06 +/- 4.45 4.895% * 0.3998% (0.56 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3400 (7.20, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 3.73, residual support = 32.7: HH2 TRP 51 - QD2 LEU 23 3.54 +/- 0.81 67.558% * 82.9267% (0.92 3.97 32.74) = 91.003% kept HN TRP 51 - QD2 LEU 23 5.71 +/- 1.59 32.442% * 17.0733% (0.60 1.25 32.74) = 8.997% 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 = 0.876, support = 2.86, residual support = 32.5: HZ3 TRP 51 - QD2 LEU 23 3.68 +/- 1.05 92.394% * 90.8687% (0.88 2.88 32.74) = 99.180% kept QE TYR 83 - QD2 LEU 23 11.81 +/- 2.60 7.606% * 9.1313% (0.88 0.29 0.02) = 0.820% kept Distance limit 5.50 A violated in 0 structures by 0.01 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): 9 chemical-shift based assignments, quality = 0.125, support = 0.335, residual support = 0.256: HG3 GLU- 75 - HB3 SER 69 10.52 +/- 2.96 22.132% * 74.4752% (0.12 0.39 0.29) = 86.261% kept HG3 GLU- 18 - HB3 SER 69 10.62 +/- 3.03 22.351% * 4.4661% (0.14 0.02 0.02) = 5.224% kept HB2 GLU- 50 - HB3 SER 69 12.42 +/- 3.00 15.954% * 4.2719% (0.14 0.02 0.02) = 3.567% kept HG2 GLU- 56 - HB3 SER 69 14.91 +/- 4.21 10.915% * 2.4347% (0.08 0.02 0.02) = 1.391% kept HA1 GLY 58 - HB3 SER 69 17.86 +/- 4.56 6.552% * 2.6200% (0.08 0.02 0.02) = 0.898% kept HG3 GLU- 107 - HB3 SER 69 21.08 +/- 5.15 3.741% * 4.3776% (0.14 0.02 0.02) = 0.857% kept HB3 PRO 52 - HB3 SER 69 18.77 +/- 3.27 3.402% * 4.5361% (0.15 0.02 0.02) = 0.808% kept HG3 GLU- 54 - HB3 SER 69 17.73 +/- 4.05 5.393% * 1.9025% (0.06 0.02 0.02) = 0.537% kept HB VAL 80 - HB3 SER 69 15.05 +/- 3.87 9.560% * 0.9158% (0.03 0.02 0.02) = 0.458% kept Distance limit 5.50 A violated in 12 structures by 1.63 A, kept. Not enough quality. Peak unassigned. Peak 3410 (1.67, 3.54, 65.47 ppm): 5 chemical-shift based assignments, quality = 0.0618, support = 0.167, residual support = 0.128: HB3 MET 97 - HB3 SER 69 8.94 +/- 1.95 32.822% * 56.6267% (0.05 0.22 0.17) = 74.147% kept HD3 LYS+ 55 - HB3 SER 69 15.23 +/- 5.23 15.528% * 14.0648% (0.12 0.02 0.02) = 8.713% kept HB3 LYS+ 81 - HB3 SER 69 15.88 +/- 3.91 12.034% * 16.2505% (0.14 0.02 0.02) = 7.802% kept HG3 ARG+ 84 - HB3 SER 69 13.08 +/- 3.24 14.535% * 8.8592% (0.08 0.02 0.02) = 5.137% kept HB3 ARG+ 22 - HB3 SER 69 11.96 +/- 4.36 25.082% * 4.1988% (0.04 0.02 0.02) = 4.201% kept Distance limit 5.50 A violated in 9 structures by 1.60 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3411 (0.45, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.141, support = 2.44, residual support = 5.87: QG2 ILE 68 - HB3 SER 69 4.46 +/- 0.54 49.140% * 38.6646% (0.15 1.99 6.51) = 54.074% kept QD2 LEU 74 - HB3 SER 69 6.86 +/- 2.31 26.471% * 56.5835% (0.14 3.14 5.52) = 42.628% kept QD2 LEU 43 - HB3 SER 69 7.22 +/- 2.27 24.389% * 4.7519% (0.06 0.65 0.02) = 3.298% 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 = 0.0332, support = 2.37, residual support = 5.52: QD1 LEU 74 - HB3 SER 69 6.48 +/- 2.89 100.000% *100.0000% (0.03 2.37 5.52) = 100.000% kept Distance limit 5.50 A violated in 10 structures by 1.84 A, kept. Peak 3413 (0.91, 3.43, 65.93 ppm): 11 chemical-shift based assignments, quality = 0.657, support = 3.62, residual support = 19.0: QG1 VAL 47 - HA ILE 48 4.09 +/- 0.89 29.679% * 66.0577% (0.75 3.65 19.49) = 78.752% kept QG2 VAL 47 - HA ILE 48 4.66 +/- 0.82 23.251% * 17.2352% (0.16 4.54 19.49) = 16.097% kept QD1 LEU 67 - HA ILE 48 9.18 +/- 3.56 9.821% * 9.9786% (0.81 0.51 12.60) = 3.937% kept QD1 LEU 17 - HA ILE 48 12.34 +/- 4.71 7.974% * 1.6868% (0.25 0.28 0.11) = 0.540% kept HG13 ILE 68 - HA ILE 48 11.62 +/- 2.41 2.222% * 3.3284% (0.85 0.16 0.02) = 0.297% kept QG2 VAL 87 - HA ILE 48 10.54 +/- 7.04 14.834% * 0.4005% (0.83 0.02 0.02) = 0.239% kept QG2 VAL 105 - HA ILE 48 15.53 +/- 5.41 4.277% * 0.3474% (0.72 0.02 0.02) = 0.060% QG2 VAL 99 - HA ILE 48 14.37 +/- 3.75 3.170% * 0.3316% (0.69 0.02 0.02) = 0.042% QG2 VAL 73 - HA ILE 48 11.79 +/- 1.91 1.328% * 0.3474% (0.72 0.02 0.02) = 0.019% QG1 VAL 105 - HA ILE 48 15.67 +/- 5.22 2.255% * 0.1082% (0.23 0.02 0.02) = 0.010% QG1 VAL 80 - HA ILE 48 12.89 +/- 3.18 1.189% * 0.1784% (0.37 0.02 0.02) = 0.009% 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 = 0.816, support = 5.53, residual support = 133.4: O HG12 ILE 48 - HA ILE 48 3.27 +/- 0.62 36.140% * 42.5895% (0.89 10.0 1.00 4.39 133.42) = 44.308% kept T QD1 ILE 48 - HA ILE 48 3.30 +/- 0.59 35.584% * 42.5895% (0.89 1.0 10.00 6.50 133.42) = 43.627% kept O HG13 ILE 48 - HA ILE 48 3.54 +/- 0.60 28.276% * 14.8211% (0.31 10.0 1.00 6.24 133.42) = 12.064% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3415 (1.73, 3.43, 65.83 ppm): 8 chemical-shift based assignments, quality = 0.722, support = 6.52, residual support = 133.4: O T HB ILE 48 - HA ILE 48 2.64 +/- 0.27 70.075% * 99.5611% (0.72 10.0 10.00 6.52 133.42) = 99.982% kept T HB ILE 48 - HB2 SER 69 10.84 +/- 3.22 3.056% * 0.2675% (0.19 1.0 10.00 0.02 0.02) = 0.012% HB3 GLU- 50 - HA ILE 48 8.45 +/- 0.93 2.790% * 0.0996% (0.72 1.0 1.00 0.02 0.02) = 0.004% HB VAL 94 - HB2 SER 69 9.51 +/- 3.22 12.619% * 0.0045% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 50 - HB2 SER 69 13.68 +/- 3.33 1.712% * 0.0268% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 18 - HB2 SER 69 10.48 +/- 3.59 7.224% * 0.0051% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB VAL 94 - HA ILE 48 14.93 +/- 4.71 1.677% * 0.0166% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HA ILE 48 15.62 +/- 3.35 0.846% * 0.0189% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3416 (7.34, 1.13, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.659, support = 3.75, residual support = 36.0: QE PHE 34 - HG3 LYS+ 32 4.26 +/- 1.30 36.293% * 33.1097% (0.71 3.35 36.16) = 40.969% kept HZ PHE 34 - HG3 LYS+ 32 5.31 +/- 1.77 26.441% * 42.9127% (0.71 4.35 36.16) = 38.685% kept QD PHE 34 - HG3 LYS+ 32 5.18 +/- 1.31 26.176% * 22.4424% (0.46 3.48 36.16) = 20.029% kept HN VAL 47 - HG3 LYS+ 32 13.12 +/- 3.74 7.071% * 1.2330% (0.41 0.22 0.02) = 0.297% kept HZ2 TRP 51 - HG3 LYS+ 32 15.58 +/- 2.94 1.555% * 0.1974% (0.71 0.02 0.02) = 0.010% HN ARG+ 84 - HG3 LYS+ 32 16.30 +/- 4.52 2.462% * 0.1048% (0.38 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3417 (8.23, 1.13, 24.84 ppm): 8 chemical-shift based assignments, quality = 0.682, support = 0.491, residual support = 0.284: HN SER 49 - HG3 LYS+ 32 13.72 +/- 3.24 12.464% * 77.9996% (0.70 0.63 0.37) = 74.679% kept HN LEU 67 - HG3 LYS+ 32 11.72 +/- 2.43 18.892% * 12.8211% (0.69 0.11 0.02) = 18.607% kept HN VAL 94 - HG3 LYS+ 32 13.23 +/- 4.47 18.962% * 1.3308% (0.38 0.02 0.02) = 1.938% kept HN GLY 58 - HG3 LYS+ 32 19.92 +/- 5.43 7.674% * 2.5238% (0.71 0.02 0.02) = 1.488% kept HN GLU- 45 - HG3 LYS+ 32 11.37 +/- 2.91 20.855% * 0.7033% (0.20 0.02 0.02) = 1.127% kept HN VAL 105 - HG3 LYS+ 32 18.30 +/- 4.96 10.163% * 1.2312% (0.35 0.02 0.02) = 0.961% kept HN LYS+ 81 - HG3 LYS+ 32 20.11 +/- 4.77 3.478% * 2.4410% (0.69 0.02 0.02) = 0.652% kept HN THR 106 - HG3 LYS+ 32 20.36 +/- 5.57 7.511% * 0.9493% (0.27 0.02 0.02) = 0.548% kept Distance limit 5.50 A violated in 14 structures by 2.76 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 3418 (7.97, 1.48, 24.80 ppm): 2 chemical-shift based assignments, quality = 0.188, support = 4.98, residual support = 42.9: HN LYS+ 72 - HG3 LYS+ 72 3.82 +/- 0.76 95.544% * 99.6703% (0.19 4.98 42.95) = 99.985% kept HN LEU 43 - HG3 LYS+ 72 12.20 +/- 2.62 4.456% * 0.3297% (0.15 0.02 0.02) = 0.015% 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): 4 chemical-shift based assignments, quality = 0.967, support = 0.534, residual support = 1.91: HD3 ARG+ 84 - QD2 LEU 17 11.33 +/- 4.96 28.510% * 86.2981% (0.98 0.61 1.34) = 85.214% kept HB3 PHE 34 - QD2 LEU 17 8.97 +/- 2.09 33.048% * 11.7203% (0.95 0.09 5.67) = 13.415% kept HD3 PRO 35 - QD2 LEU 17 10.56 +/- 2.34 23.107% * 1.1821% (0.41 0.02 0.02) = 0.946% kept HD2 ARG+ 53 - QD2 LEU 17 15.74 +/- 4.56 15.335% * 0.7995% (0.28 0.02 0.02) = 0.425% kept Distance limit 5.50 A violated in 11 structures by 1.66 A, kept. Peak 3423 (3.98, 0.82, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.735, support = 0.266, residual support = 0.0615: HA1 GLY 92 - QD2 LEU 17 10.17 +/- 5.17 25.322% * 39.7770% (0.95 0.19 0.02) = 41.246% kept HA ALA 93 - QD2 LEU 17 9.98 +/- 4.82 22.420% * 38.3762% (0.38 0.47 0.13) = 35.232% kept HB THR 95 - QD2 LEU 17 9.40 +/- 3.78 26.336% * 19.5612% (0.95 0.10 0.02) = 21.095% kept HB THR 39 - QD2 LEU 17 11.16 +/- 3.18 25.922% * 2.2856% (0.53 0.02 0.12) = 2.426% kept Distance limit 5.50 A violated in 8 structures by 1.48 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3424 (4.29, 0.82, 25.69 ppm): 10 chemical-shift based assignments, quality = 0.822, support = 2.0, residual support = 6.15: HA LEU 90 - QD2 LEU 17 8.03 +/- 6.32 22.886% * 57.5587% (0.97 2.56 7.32) = 65.139% kept HA ILE 29 - QD2 LEU 17 8.93 +/- 4.35 23.348% * 15.5075% (0.57 1.17 7.22) = 17.904% kept HA ALA 91 - QD2 LEU 17 8.63 +/- 5.59 16.700% * 9.6003% (0.41 1.00 0.89) = 7.928% kept HA PRO 104 - QD2 LEU 17 15.28 +/- 5.66 12.750% * 8.3799% (0.87 0.41 0.02) = 5.283% kept HA SER 85 - QD2 LEU 17 9.74 +/- 4.13 9.954% * 6.6761% (0.38 0.76 0.58) = 3.286% kept HA ARG+ 84 - QD2 LEU 17 9.90 +/- 4.12 5.296% * 1.3790% (0.28 0.21 1.34) = 0.361% kept HA THR 106 - QD2 LEU 17 17.78 +/- 5.74 1.990% * 0.4045% (0.87 0.02 0.02) = 0.040% HA PRO 52 - QD2 LEU 17 16.07 +/- 4.95 3.927% * 0.1750% (0.38 0.02 0.02) = 0.034% HA VAL 65 - QD2 LEU 17 12.92 +/- 3.29 1.793% * 0.1439% (0.31 0.02 0.02) = 0.013% HD3 PRO 59 - QD2 LEU 17 17.07 +/- 4.84 1.355% * 0.1750% (0.38 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3425 (4.54, 0.82, 25.69 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 4.09, residual support = 65.8: HA LEU 17 - QD2 LEU 17 2.82 +/- 0.67 89.899% * 98.7984% (0.76 4.09 65.85) = 99.973% kept HA LYS+ 78 - QD2 LEU 17 14.63 +/- 3.27 2.024% * 0.5479% (0.87 0.02 0.02) = 0.012% HA THR 79 - QD2 LEU 17 14.43 +/- 3.25 1.465% * 0.4587% (0.73 0.02 0.02) = 0.008% HB THR 46 - QD2 LEU 17 11.97 +/- 3.70 5.072% * 0.0975% (0.15 0.02 0.02) = 0.006% HA LYS+ 55 - QD2 LEU 17 16.03 +/- 4.57 1.540% * 0.0975% (0.15 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3426 (1.59, 0.82, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.515, support = 4.03, residual support = 65.7: O T HG LEU 17 - QD2 LEU 17 2.11 +/- 0.02 60.654% * 29.3737% (0.31 10.0 10.00 4.26 65.85) = 50.305% kept O HB3 LEU 17 - QD2 LEU 17 2.94 +/- 0.34 25.329% * 69.1070% (0.73 10.0 1.00 3.81 65.85) = 49.423% kept HB ILE 19 - QD2 LEU 17 6.59 +/- 1.24 7.336% * 1.2461% (0.34 1.0 1.00 0.77 0.79) = 0.258% kept HB3 LYS+ 32 - QD2 LEU 17 9.12 +/- 2.95 2.663% * 0.0918% (0.97 1.0 1.00 0.02 0.56) = 0.007% HD3 LYS+ 32 - QD2 LEU 17 9.32 +/- 2.89 2.122% * 0.0795% (0.84 1.0 1.00 0.02 0.56) = 0.005% HG3 LYS+ 60 - QD2 LEU 17 14.79 +/- 4.41 0.399% * 0.0357% (0.38 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - QD2 LEU 17 14.73 +/- 4.28 0.609% * 0.0212% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD2 LEU 17 14.80 +/- 4.92 0.459% * 0.0237% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 17 13.57 +/- 3.21 0.429% * 0.0212% (0.22 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 3427 (1.68, 0.82, 25.69 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 0.02, residual support = 0.199: HD3 LYS+ 55 - QD2 LEU 17 15.38 +/- 4.74 31.225% * 48.0415% (0.99 0.02 0.02) = 52.081% kept HB3 LYS+ 81 - QD2 LEU 17 13.98 +/- 4.23 22.767% * 43.4698% (0.90 0.02 0.02) = 34.360% kept HG3 ARG+ 84 - QD2 LEU 17 10.73 +/- 4.84 46.009% * 8.4887% (0.18 0.02 1.34) = 13.559% kept Distance limit 5.24 A violated in 15 structures by 3.39 A, eliminated. Peak unassigned. Peak 3428 (1.37, 0.82, 25.69 ppm): 11 chemical-shift based assignments, quality = 0.264, support = 5.23, residual support = 57.2: O HB2 LEU 17 - QD2 LEU 17 2.47 +/- 0.39 47.422% * 69.6756% (0.18 10.0 5.83 65.85) = 86.745% kept QB ALA 91 - QD2 LEU 17 6.81 +/- 4.50 20.355% * 23.4584% (0.87 1.0 1.36 0.89) = 12.536% kept HG13 ILE 19 - QD2 LEU 17 7.49 +/- 1.41 4.298% * 4.6607% (0.65 1.0 0.36 0.79) = 0.526% kept HB2 LYS+ 20 - QD2 LEU 17 7.74 +/- 2.33 7.543% * 0.3040% (0.76 1.0 0.02 0.02) = 0.060% HB3 LYS+ 20 - QD2 LEU 17 7.92 +/- 2.28 4.840% * 0.3900% (0.98 1.0 0.02 0.02) = 0.050% HG3 LYS+ 20 - QD2 LEU 17 8.54 +/- 2.53 6.826% * 0.1493% (0.38 1.0 0.02 0.02) = 0.027% QG2 THR 39 - QD2 LEU 17 9.34 +/- 2.21 2.866% * 0.3323% (0.84 1.0 0.02 0.12) = 0.025% HG3 ARG+ 22 - QD2 LEU 17 12.26 +/- 3.52 2.292% * 0.2733% (0.69 1.0 0.02 0.02) = 0.016% HD3 LYS+ 20 - QD2 LEU 17 8.89 +/- 2.31 2.614% * 0.0992% (0.25 1.0 0.02 0.02) = 0.007% HG3 LYS+ 81 - QD2 LEU 17 14.78 +/- 4.02 0.591% * 0.2733% (0.69 1.0 0.02 0.02) = 0.004% HG2 LYS+ 78 - QD2 LEU 17 14.21 +/- 3.03 0.351% * 0.3840% (0.97 1.0 0.02 0.02) = 0.004% 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): 6 chemical-shift based assignments, quality = 0.133, support = 3.34, residual support = 68.1: O HA LYS+ 81 - HG3 LYS+ 81 3.14 +/- 0.70 80.066% * 98.5750% (0.13 10.0 3.35 68.27) = 99.810% kept HA SER 27 - HG3 LYS+ 20 9.49 +/- 2.38 15.798% * 0.9186% (0.12 1.0 0.21 0.02) = 0.184% kept HD2 PRO 52 - HG3 LYS+ 20 15.22 +/- 2.75 1.408% * 0.1746% (0.24 1.0 0.02 0.02) = 0.003% HA SER 27 - HG3 LYS+ 81 22.59 +/- 6.20 1.468% * 0.0691% (0.09 1.0 0.02 0.02) = 0.001% HA LYS+ 81 - HG3 LYS+ 20 18.94 +/- 3.90 0.745% * 0.1237% (0.17 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HG3 LYS+ 81 25.01 +/- 5.20 0.515% * 0.1391% (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 3431 (3.70, 1.29, 24.93 ppm): 6 chemical-shift based assignments, quality = 0.254, support = 3.57, residual support = 68.3: O HA LYS+ 81 - HG2 LYS+ 81 3.08 +/- 0.46 95.249% * 99.3960% (0.25 10.0 3.57 68.27) = 99.994% kept HA SER 27 - HG2 LYS+ 32 13.98 +/- 2.53 1.600% * 0.0887% (0.23 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HG2 LYS+ 32 18.17 +/- 3.21 0.729% * 0.1787% (0.46 1.0 0.02 0.02) = 0.001% HA LYS+ 81 - HG2 LYS+ 32 20.34 +/- 4.86 0.683% * 0.1266% (0.32 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HG2 LYS+ 81 24.58 +/- 4.89 0.584% * 0.1403% (0.36 1.0 0.02 0.02) = 0.001% HA SER 27 - HG2 LYS+ 81 22.01 +/- 6.15 1.154% * 0.0697% (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 3432 (4.99, 1.77, 25.40 ppm): 2 chemical-shift based assignments, quality = 0.436, support = 1.78, residual support = 6.36: HA ILE 68 - HG2 PRO 31 5.39 +/- 1.17 77.115% * 99.5021% (0.44 1.78 6.37) = 99.852% kept HA PHE 34 - HG2 PRO 31 10.08 +/- 1.80 22.885% * 0.4979% (0.19 0.02 0.02) = 0.148% kept Distance limit 5.50 A violated in 1 structures by 0.30 A, kept. Peak 3433 (4.99, 1.94, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.509, support = 2.6, residual support = 6.36: HA ILE 68 - HG3 PRO 31 5.70 +/- 1.10 79.974% * 99.6578% (0.51 2.60 6.37) = 99.914% kept HA PHE 34 - HG3 PRO 31 10.45 +/- 1.58 20.026% * 0.3422% (0.23 0.02 0.02) = 0.086% Distance limit 5.50 A violated in 2 structures by 0.54 A, kept. Peak 3434 (1.78, 1.94, 25.25 ppm): 8 chemical-shift based assignments, quality = 0.328, support = 3.16, residual support = 25.7: O T HG2 PRO 31 - HG3 PRO 31 1.75 +/- 0.00 91.284% * 99.6314% (0.33 10.0 10.00 3.16 25.68) = 99.997% kept HB3 LYS+ 44 - HG3 PRO 31 11.65 +/- 3.06 1.960% * 0.0569% (0.19 1.0 1.00 0.02 0.21) = 0.001% HB3 GLU- 18 - HG3 PRO 31 8.19 +/- 2.56 3.533% * 0.0176% (0.06 1.0 1.00 0.02 1.97) = 0.001% HB3 LYS+ 108 - HG3 PRO 31 19.60 +/- 5.87 0.574% * 0.0730% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 PRO 31 14.40 +/- 3.12 0.428% * 0.0805% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HG3 PRO 31 10.90 +/- 3.67 1.702% * 0.0199% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HG3 PRO 31 15.87 +/- 3.29 0.230% * 0.0928% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG3 PRO 31 14.70 +/- 3.68 0.289% * 0.0279% (0.09 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 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 = 0.195, support = 3.71, residual support = 12.3: HA ILE 68 - QD2 LEU 74 5.65 +/- 2.16 100.000% *100.0000% (0.20 3.71 12.25) = 100.000% kept Distance limit 5.50 A violated in 3 structures by 0.87 A, kept. Peak 3438 (4.19, 0.45, 25.58 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 3.85, residual support = 21.7: HA VAL 73 - QD2 LEU 74 3.87 +/- 1.01 60.159% * 75.6001% (0.46 4.04 22.92) = 94.493% kept HA ASP- 82 - QD2 LEU 74 9.13 +/- 2.00 13.677% * 9.4455% (0.51 0.45 0.02) = 2.684% kept HA ALA 42 - QD2 LEU 74 10.64 +/- 2.93 14.017% * 4.9696% (0.11 1.07 0.02) = 1.447% kept HA GLU- 64 - QD2 LEU 74 10.71 +/- 3.12 6.645% * 9.8682% (0.57 0.42 0.02) = 1.362% kept HB3 SER 49 - QD2 LEU 74 10.51 +/- 2.82 5.502% * 0.1165% (0.14 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3439 (3.94, 0.45, 25.58 ppm): 3 chemical-shift based assignments, quality = 0.347, support = 4.85, residual support = 95.4: HA LEU 74 - QD2 LEU 74 3.42 +/- 0.55 80.239% * 99.3423% (0.35 4.85 95.43) = 99.916% kept HB THR 96 - QD2 LEU 74 9.52 +/- 3.08 13.522% * 0.3551% (0.30 0.02 0.02) = 0.060% HA ALA 93 - QD2 LEU 74 9.95 +/- 2.24 6.238% * 0.3026% (0.26 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3440 (2.28, 0.45, 25.58 ppm): 3 chemical-shift based assignments, quality = 0.115, support = 0.447, residual support = 0.527: HB VAL 80 - QD2 LEU 74 9.11 +/- 1.65 44.074% * 84.1241% (0.10 0.49 0.58) = 90.128% kept HB2 PRO 86 - QD2 LEU 74 13.48 +/- 3.18 21.832% * 11.0216% (0.32 0.02 0.02) = 5.849% kept HG3 GLU- 64 - QD2 LEU 74 11.03 +/- 3.66 34.093% * 4.8543% (0.14 0.02 0.02) = 4.023% kept Distance limit 5.50 A violated in 14 structures by 2.32 A, kept. Not enough quality. Peak unassigned. Peak 3441 (7.97, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.11, support = 2.13, residual support = 5.75: HN LEU 43 - HA VAL 40 3.85 +/- 0.65 76.460% * 45.0739% (0.07 2.31 6.32) = 90.952% kept HN LEU 43 - HA VAL 62 14.86 +/- 4.65 5.919% * 50.3737% (0.51 0.35 0.02) = 7.868% kept HN LYS+ 72 - HA VAL 62 16.88 +/- 4.66 10.130% * 4.0129% (0.70 0.02 0.12) = 1.073% kept HN LYS+ 72 - HA VAL 40 11.75 +/- 3.28 7.492% * 0.5395% (0.09 0.02 0.02) = 0.107% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3442 (7.88, 3.44, 66.51 ppm): 8 chemical-shift based assignments, quality = 0.272, support = 1.19, residual support = 1.34: HN LYS+ 44 - HA VAL 40 4.77 +/- 0.98 50.182% * 29.7382% (0.12 1.50 1.76) = 71.081% kept HN LYS+ 44 - HA VAL 62 14.47 +/- 4.98 8.334% * 41.7471% (0.91 0.28 0.02) = 16.571% kept HN THR 38 - HA VAL 40 6.94 +/- 0.74 19.631% * 9.6635% (0.07 0.81 0.94) = 9.036% kept HN LEU 90 - HA VAL 62 19.40 +/- 5.95 3.268% * 15.3308% (0.97 0.10 0.02) = 2.386% kept HD22 ASN 89 - HA VAL 62 20.47 +/- 7.18 9.262% * 1.1731% (0.36 0.02 0.02) = 0.517% kept HN THR 38 - HA VAL 62 20.15 +/- 5.71 4.076% * 1.7696% (0.55 0.02 0.02) = 0.344% kept HN LEU 90 - HA VAL 40 17.11 +/- 3.18 2.057% * 0.4202% (0.13 0.02 0.02) = 0.041% HD22 ASN 89 - HA VAL 40 19.09 +/- 3.95 3.189% * 0.1577% (0.05 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3443 (7.06, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.555, support = 1.9, residual support = 4.98: T QD TYR 83 - HA VAL 80 3.50 +/- 0.77 98.064% * 99.9626% (0.55 10.00 1.90 4.98) = 99.999% kept QE PHE 21 - HA VAL 80 14.76 +/- 1.63 1.936% * 0.0374% (0.20 1.00 0.02 0.02) = 0.001% 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 = 4.98: HN TYR 83 - HA VAL 80 4.12 +/- 0.91 100.000% *100.0000% (0.64 0.75 4.98) = 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 = 3.57, residual support = 18.1: O HN VAL 80 - HA VAL 80 2.80 +/- 0.06 91.429% * 99.7614% (0.61 10.0 3.57 18.10) = 99.991% kept HN VAL 73 - HA VAL 80 8.93 +/- 2.35 7.283% * 0.1052% (0.64 1.0 0.02 0.02) = 0.008% HN THR 39 - HA VAL 80 18.64 +/- 3.55 0.457% * 0.0974% (0.59 1.0 0.02 0.02) = 0.000% HN LYS+ 20 - HA VAL 80 15.74 +/- 3.01 0.832% * 0.0360% (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 3446 (6.88, 3.08, 67.44 ppm): 2 chemical-shift based assignments, quality = 0.396, support = 0.02, residual support = 0.02: QD PHE 21 - HA VAL 47 8.55 +/- 1.66 59.047% * 72.4455% (0.45 0.02 0.02) = 79.127% kept HZ PHE 21 - HA VAL 47 9.97 +/- 1.78 40.953% * 27.5545% (0.17 0.02 0.02) = 20.873% kept Distance limit 5.50 A violated in 15 structures by 2.44 A, eliminated. Peak unassigned. Peak 3447 (8.36, 3.08, 67.44 ppm): 4 chemical-shift based assignments, quality = 0.382, support = 0.02, residual support = 0.02: HN GLY 71 - HA VAL 47 13.45 +/- 3.85 20.805% * 32.2177% (0.49 0.02 0.02) = 41.742% kept HN GLU- 50 - HA VAL 47 6.71 +/- 1.82 61.861% * 6.6066% (0.10 0.02 0.02) = 25.451% kept HN ALA 103 - HA VAL 47 16.65 +/- 4.94 9.707% * 28.9581% (0.44 0.02 0.02) = 17.504% kept HN LYS+ 108 - HA VAL 47 21.40 +/- 7.03 7.628% * 32.2177% (0.49 0.02 0.02) = 15.304% kept Distance limit 5.50 A violated in 8 structures by 1.33 A, kept. Not enough support, support cutoff is 0.27 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3453 (8.23, 1.27, 24.84 ppm): 16 chemical-shift based assignments, quality = 0.766, support = 5.53, residual support = 67.6: HN LYS+ 81 - HG2 LYS+ 81 3.20 +/- 1.01 70.509% * 83.2709% (0.77 5.58 68.27) = 98.966% kept HN LEU 67 - HG2 LYS+ 32 11.36 +/- 2.19 5.563% * 6.2739% (0.70 0.46 0.02) = 0.588% kept HN SER 49 - HG2 LYS+ 32 13.68 +/- 2.94 2.882% * 8.0046% (0.71 0.58 0.37) = 0.389% kept HN VAL 94 - HG2 LYS+ 32 13.12 +/- 4.53 5.737% * 0.1486% (0.38 0.02 0.02) = 0.014% HN GLY 58 - HG2 LYS+ 32 19.81 +/- 5.13 1.456% * 0.2819% (0.72 0.02 0.02) = 0.007% HN GLU- 45 - HG2 LYS+ 32 11.20 +/- 2.56 4.873% * 0.0785% (0.20 0.02 0.02) = 0.006% HN LEU 67 - HG2 LYS+ 81 16.85 +/- 4.55 1.091% * 0.2984% (0.77 0.02 0.02) = 0.005% HN SER 49 - HG2 LYS+ 81 18.13 +/- 3.43 0.916% * 0.3031% (0.78 0.02 0.02) = 0.005% HN VAL 94 - HG2 LYS+ 81 15.58 +/- 3.62 1.624% * 0.1627% (0.42 0.02 0.02) = 0.004% HN LYS+ 81 - HG2 LYS+ 32 19.88 +/- 4.44 0.958% * 0.2726% (0.70 0.02 0.02) = 0.004% HN GLY 58 - HG2 LYS+ 81 23.79 +/- 4.92 0.527% * 0.3085% (0.79 0.02 0.02) = 0.003% HN VAL 105 - HG2 LYS+ 32 18.10 +/- 4.74 0.953% * 0.1375% (0.35 0.02 0.02) = 0.002% HN VAL 105 - HG2 LYS+ 81 22.22 +/- 7.89 0.817% * 0.1505% (0.39 0.02 0.02) = 0.002% HN THR 106 - HG2 LYS+ 81 24.02 +/- 8.16 0.717% * 0.1161% (0.30 0.02 0.02) = 0.001% HN THR 106 - HG2 LYS+ 32 20.27 +/- 5.23 0.681% * 0.1060% (0.27 0.02 0.02) = 0.001% HN GLU- 45 - HG2 LYS+ 81 18.25 +/- 4.19 0.697% * 0.0860% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3454 (7.34, 1.27, 24.84 ppm): 12 chemical-shift based assignments, quality = 0.665, support = 3.92, residual support = 35.6: QE PHE 34 - HG2 LYS+ 32 3.62 +/- 1.44 35.503% * 31.9811% (0.72 3.57 36.16) = 43.746% kept HZ PHE 34 - HG2 LYS+ 32 4.69 +/- 1.62 21.798% * 41.3433% (0.72 4.61 36.16) = 34.722% kept QD PHE 34 - HG2 LYS+ 32 4.58 +/- 1.51 23.723% * 21.9161% (0.47 3.74 36.16) = 20.031% kept HN ARG+ 84 - HG2 LYS+ 81 7.77 +/- 1.73 10.656% * 3.5535% (0.42 0.68 0.02) = 1.459% kept HN VAL 47 - HG2 LYS+ 32 13.08 +/- 3.54 2.918% * 0.1024% (0.41 0.02 0.02) = 0.012% HN ARG+ 84 - HG2 LYS+ 32 16.10 +/- 4.37 1.866% * 0.0952% (0.38 0.02 0.02) = 0.007% HZ2 TRP 51 - HG2 LYS+ 32 15.31 +/- 2.94 0.942% * 0.1793% (0.72 0.02 0.02) = 0.007% QE PHE 34 - HG2 LYS+ 81 18.38 +/- 3.03 0.556% * 0.1963% (0.79 0.02 0.02) = 0.004% HZ2 TRP 51 - HG2 LYS+ 81 22.64 +/- 6.83 0.547% * 0.1963% (0.79 0.02 0.02) = 0.004% HZ PHE 34 - HG2 LYS+ 81 20.80 +/- 3.71 0.383% * 0.1963% (0.79 0.02 0.02) = 0.003% HN VAL 47 - HG2 LYS+ 81 18.00 +/- 4.22 0.599% * 0.1121% (0.45 0.02 0.02) = 0.003% QD PHE 34 - HG2 LYS+ 81 18.71 +/- 2.57 0.508% * 0.1281% (0.51 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3455 (4.48, 1.27, 24.84 ppm): 22 chemical-shift based assignments, quality = 0.442, support = 4.27, residual support = 41.3: O HA LYS+ 32 - HG2 LYS+ 32 3.14 +/- 0.67 46.178% * 82.8602% (0.44 10.0 4.39 42.80) = 96.369% kept HA SER 77 - HG2 LYS+ 81 11.08 +/- 2.70 10.514% * 5.8929% (0.48 1.0 1.30 1.02) = 1.561% kept HA ASN 76 - HG2 LYS+ 81 9.71 +/- 2.76 8.046% * 5.1430% (0.71 1.0 0.77 0.99) = 1.042% kept HA ILE 100 - HG2 LYS+ 32 11.44 +/- 3.60 12.258% * 2.1521% (0.33 1.0 0.70 0.02) = 0.664% kept HA ILE 101 - HG2 LYS+ 32 13.61 +/- 4.07 5.089% * 1.9734% (0.30 1.0 0.70 0.53) = 0.253% kept HB THR 46 - HG2 LYS+ 32 12.38 +/- 4.38 6.077% * 0.5456% (0.18 1.0 0.32 0.02) = 0.084% HA LYS+ 55 - HG2 LYS+ 32 18.04 +/- 4.53 1.094% * 0.4826% (0.18 1.0 0.28 0.02) = 0.013% HA PRO 86 - HG2 LYS+ 81 13.82 +/- 2.44 0.976% * 0.0787% (0.42 1.0 0.02 0.02) = 0.002% HA ALA 103 - HG2 LYS+ 32 17.77 +/- 4.55 0.747% * 0.0884% (0.47 1.0 0.02 0.02) = 0.002% HB THR 46 - HG2 LYS+ 81 18.84 +/- 4.95 1.573% * 0.0373% (0.20 1.0 0.02 0.02) = 0.001% HA ASN 76 - HG2 LYS+ 32 17.58 +/- 4.12 0.446% * 0.1225% (0.65 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG2 LYS+ 32 11.54 +/- 2.75 2.188% * 0.0211% (0.11 1.0 0.02 0.56) = 0.001% HA ALA 103 - HG2 LYS+ 81 21.38 +/- 6.54 0.471% * 0.0967% (0.51 1.0 0.02 0.02) = 0.001% HA PRO 86 - HG2 LYS+ 32 17.99 +/- 4.46 0.500% * 0.0719% (0.38 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HG2 LYS+ 81 20.65 +/- 4.86 0.363% * 0.0907% (0.48 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HG2 LYS+ 81 20.56 +/- 4.57 0.823% * 0.0373% (0.20 1.0 0.02 0.02) = 0.001% HA SER 77 - HG2 LYS+ 32 17.62 +/- 3.67 0.369% * 0.0829% (0.44 1.0 0.02 0.02) = 0.001% HA ILE 101 - HG2 LYS+ 81 18.99 +/- 4.59 0.455% * 0.0615% (0.33 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HG2 LYS+ 32 14.39 +/- 3.13 0.770% * 0.0341% (0.18 1.0 0.02 0.02) = 0.001% HA ILE 100 - HG2 LYS+ 81 19.91 +/- 4.25 0.332% * 0.0670% (0.36 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HG2 LYS+ 81 22.83 +/- 5.14 0.402% * 0.0373% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 99 - HG2 LYS+ 81 19.40 +/- 3.12 0.328% * 0.0231% (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 3456 (3.49, 1.13, 24.84 ppm): 4 chemical-shift based assignments, quality = 0.531, support = 1.63, residual support = 4.67: HA1 GLY 30 - HG3 LYS+ 32 6.78 +/- 1.83 31.099% * 45.8513% (0.71 1.12 3.15) = 47.834% kept HD3 PRO 31 - HG3 LYS+ 32 6.43 +/- 1.50 31.747% * 28.3655% (0.16 3.11 10.20) = 30.209% kept HB3 SER 69 - HG3 LYS+ 32 9.37 +/- 3.23 25.473% * 25.6212% (0.64 0.70 0.38) = 21.894% kept HA1 GLY 71 - HG3 LYS+ 32 10.73 +/- 3.02 11.682% * 0.1620% (0.14 0.02 0.02) = 0.063% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 3457 (3.49, 1.27, 24.84 ppm): 8 chemical-shift based assignments, quality = 0.533, support = 1.67, residual support = 4.73: HA1 GLY 30 - HG2 LYS+ 32 6.61 +/- 1.65 28.313% * 44.5520% (0.72 1.12 3.15) = 47.157% kept HD3 PRO 31 - HG2 LYS+ 32 6.19 +/- 1.18 29.247% * 28.3713% (0.16 3.19 10.20) = 31.020% kept HB3 SER 69 - HG2 LYS+ 32 9.05 +/- 3.11 23.169% * 24.8971% (0.65 0.70 0.38) = 21.565% kept HB3 SER 69 - HG2 LYS+ 81 16.45 +/- 4.31 3.607% * 0.7832% (0.71 0.02 0.02) = 0.106% kept HA1 GLY 30 - HG2 LYS+ 81 19.48 +/- 5.46 2.140% * 0.8713% (0.79 0.02 0.02) = 0.070% HA1 GLY 71 - HG2 LYS+ 32 10.53 +/- 3.03 10.187% * 0.1579% (0.14 0.02 0.02) = 0.060% HD3 PRO 31 - HG2 LYS+ 81 18.76 +/- 4.56 1.772% * 0.1944% (0.18 0.02 0.02) = 0.013% HA1 GLY 71 - HG2 LYS+ 81 16.41 +/- 2.89 1.565% * 0.1728% (0.16 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.01 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 = 4.88, residual support = 28.8: HN LYS+ 20 - HG2 LYS+ 20 4.18 +/- 0.69 90.764% * 99.5634% (0.07 4.89 28.84) = 99.985% kept HN SER 85 - HG2 LYS+ 20 15.10 +/- 3.24 3.107% * 0.2517% (0.04 0.02 0.02) = 0.009% HN THR 39 - HG2 LYS+ 20 13.53 +/- 2.30 3.942% * 0.0983% (0.02 0.02 0.02) = 0.004% HN VAL 80 - HG2 LYS+ 20 17.64 +/- 3.80 2.187% * 0.0866% (0.01 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3461 (7.83, 1.28, 25.06 ppm): 6 chemical-shift based assignments, quality = 0.491, support = 0.02, residual support = 0.02: HN LYS+ 63 - HG2 LYS+ 32 18.74 +/- 2.97 10.251% * 47.5757% (0.89 0.02 0.02) = 34.158% kept HN LYS+ 55 - HG2 LYS+ 32 17.71 +/- 4.36 17.814% * 23.1576% (0.43 0.02 0.02) = 28.892% kept HN ALA 93 - HG2 LYS+ 32 14.97 +/- 5.16 26.149% * 9.4152% (0.18 0.02 0.02) = 17.243% kept HN LYS+ 63 - HG2 LYS+ 81 20.95 +/- 6.82 15.670% * 11.7838% (0.22 0.02 0.02) = 12.932% kept HN ALA 93 - HG2 LYS+ 81 15.01 +/- 3.92 22.331% * 2.3320% (0.04 0.02 0.02) = 3.647% kept HN LYS+ 55 - HG2 LYS+ 81 23.05 +/- 4.67 7.785% * 5.7358% (0.11 0.02 0.02) = 3.128% kept Distance limit 5.50 A violated in 17 structures by 4.67 A, eliminated. Peak unassigned. Peak 3462 (4.78, 1.28, 25.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3463 (4.51, 1.40, 25.25 ppm): 10 chemical-shift based assignments, quality = 0.0563, support = 1.62, residual support = 20.6: O HA LYS+ 55 - HG3 LYS+ 55 3.13 +/- 0.64 71.025% * 96.5150% (0.06 10.0 1.62 20.60) = 99.910% kept HA SER 77 - HG3 LYS+ 108 22.68 +/- 8.85 2.672% * 0.4935% (0.23 1.0 0.02 0.02) = 0.019% HA LYS+ 78 - HG3 LYS+ 108 23.42 +/- 9.70 1.852% * 0.6964% (0.33 1.0 0.02 0.02) = 0.019% HA LYS+ 55 - HG3 LYS+ 108 20.86 +/- 8.50 1.096% * 0.8794% (0.42 1.0 0.02 0.02) = 0.014% HA SER 77 - HG3 LYS+ 55 18.12 +/- 7.92 11.495% * 0.0668% (0.03 1.0 0.02 0.02) = 0.011% HB THR 46 - HG3 LYS+ 108 21.28 +/- 6.30 0.722% * 0.8794% (0.42 1.0 0.02 0.02) = 0.009% HB THR 46 - HG3 LYS+ 55 11.50 +/- 2.71 4.903% * 0.1190% (0.06 1.0 0.02 0.02) = 0.009% HA LYS+ 78 - HG3 LYS+ 55 19.62 +/- 7.58 3.975% * 0.0942% (0.04 1.0 0.02 0.02) = 0.005% HA ASN 76 - HG3 LYS+ 108 23.22 +/- 8.28 0.744% * 0.2257% (0.11 1.0 0.02 0.02) = 0.002% HA ASN 76 - HG3 LYS+ 55 18.82 +/- 5.78 1.514% * 0.0305% (0.01 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3464 (4.10, 1.40, 25.25 ppm): 12 chemical-shift based assignments, quality = 0.311, support = 0.259, residual support = 0.775: HA VAL 105 - HG3 LYS+ 108 10.87 +/- 1.16 8.513% * 57.9956% (0.45 0.23 0.02) = 52.995% kept HB THR 106 - HG3 LYS+ 108 10.07 +/- 1.10 10.755% * 19.4769% (0.23 0.15 0.15) = 22.485% kept HA ARG+ 53 - HG3 LYS+ 55 7.60 +/- 1.52 22.738% * 7.5358% (0.02 0.56 3.95) = 18.392% kept HA ALA 70 - HG3 LYS+ 108 23.85 +/- 5.61 2.403% * 5.1580% (0.46 0.02 0.02) = 1.330% kept HA ARG+ 53 - HG3 LYS+ 108 20.89 +/- 7.86 4.460% * 2.0059% (0.18 0.02 0.02) = 0.960% kept HA THR 46 - HG3 LYS+ 108 21.52 +/- 6.40 1.964% * 3.8811% (0.35 0.02 0.02) = 0.818% kept HA LYS+ 63 - HG3 LYS+ 108 22.88 +/- 8.22 4.959% * 1.4860% (0.13 0.02 0.02) = 0.791% kept HA THR 46 - HG3 LYS+ 55 10.87 +/- 2.82 13.581% * 0.5252% (0.05 0.02 0.02) = 0.766% kept HA ALA 70 - HG3 LYS+ 55 18.41 +/- 5.75 8.091% * 0.6980% (0.06 0.02 0.02) = 0.606% kept HA VAL 105 - HG3 LYS+ 55 18.28 +/- 7.17 6.244% * 0.6842% (0.06 0.02 0.02) = 0.459% kept HA LYS+ 63 - HG3 LYS+ 55 11.14 +/- 3.14 13.428% * 0.2011% (0.02 0.02 0.62) = 0.290% kept HB THR 106 - HG3 LYS+ 55 20.63 +/- 7.48 2.863% * 0.3521% (0.03 0.02 0.02) = 0.108% kept Distance limit 5.50 A violated in 5 structures by 0.79 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3465 (2.23, 1.46, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.236, support = 0.02, residual support = 0.682: HG3 GLU- 18 - HG LEU 90 14.41 +/- 6.84 25.038% * 13.0595% (0.23 0.02 0.02) = 27.120% kept HG3 GLU- 75 - HG LEU 90 16.24 +/- 5.03 15.868% * 16.9372% (0.30 0.02 2.99) = 22.291% kept HB2 GLU- 50 - HG LEU 90 17.91 +/- 4.91 12.701% * 11.7382% (0.21 0.02 0.02) = 12.365% kept HG3 GLU- 107 - HG LEU 90 26.81 +/- 8.55 10.154% * 12.4088% (0.22 0.02 0.02) = 10.450% kept HG2 GLU- 56 - HG LEU 90 21.60 +/- 5.51 7.665% * 13.6834% (0.24 0.02 0.02) = 8.699% kept HB3 PRO 52 - HG LEU 90 24.19 +/- 5.25 6.067% * 16.4916% (0.29 0.02 0.02) = 8.298% kept HB VAL 80 - HG LEU 90 16.44 +/- 2.57 10.653% * 7.0253% (0.13 0.02 0.02) = 6.207% kept HA1 GLY 58 - HG LEU 90 23.84 +/- 6.16 7.930% * 5.2743% (0.09 0.02 0.02) = 3.469% kept HG3 GLU- 54 - HG LEU 90 24.11 +/- 5.09 3.925% * 3.3818% (0.06 0.02 0.02) = 1.101% kept Distance limit 5.50 A violated in 16 structures by 4.10 A, eliminated. Peak unassigned. Peak 3466 (2.23, 1.68, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.563, support = 0.237, residual support = 0.15: HG3 GLU- 75 - HG3 ARG+ 84 11.52 +/- 2.42 19.488% * 59.7279% (0.59 0.29 0.19) = 74.902% kept HB2 GLU- 50 - HG3 ARG+ 84 15.94 +/- 4.51 10.688% * 20.5815% (0.53 0.11 0.02) = 14.156% kept HG3 GLU- 18 - HG3 ARG+ 84 16.19 +/- 4.51 13.826% * 3.9718% (0.57 0.02 0.02) = 3.534% kept HG3 GLU- 107 - HG3 ARG+ 84 23.13 +/- 8.23 10.126% * 3.8415% (0.55 0.02 0.02) = 2.503% kept HB VAL 80 - HG3 ARG+ 84 8.88 +/- 2.42 31.067% * 1.2313% (0.18 0.02 0.02) = 2.462% kept HG2 GLU- 56 - HG3 ARG+ 84 19.16 +/- 5.69 5.675% * 2.8649% (0.41 0.02 0.02) = 1.046% kept HB3 PRO 52 - HG3 ARG+ 84 22.26 +/- 4.77 2.126% * 4.4287% (0.64 0.02 0.02) = 0.606% kept HA1 GLY 58 - HG3 ARG+ 84 21.36 +/- 5.20 4.389% * 1.9855% (0.28 0.02 0.02) = 0.561% kept HG3 GLU- 54 - HG3 ARG+ 84 21.87 +/- 4.49 2.614% * 1.3669% (0.20 0.02 0.02) = 0.230% kept Distance limit 5.50 A violated in 13 structures by 2.21 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3467 (0.28, 1.63, 27.60 ppm): 2 chemical-shift based assignments, quality = 0.62, support = 0.02, residual support = 0.02: T QD2 LEU 23 - HG12 ILE 101 10.96 +/- 3.34 61.320% * 63.0873% (0.70 10.00 0.02 0.02) = 73.042% kept T QD2 LEU 23 - HG3 ARG+ 84 14.70 +/- 4.62 38.680% * 36.9127% (0.41 10.00 0.02 0.02) = 26.958% kept Distance limit 5.50 A violated in 16 structures by 4.22 A, eliminated. Peak unassigned. Peak 3469 (0.28, 1.46, 27.63 ppm): 1 chemical-shift based assignment, quality = 0.298, support = 0.02, residual support = 0.02: QD2 LEU 23 - HG LEU 90 16.59 +/- 3.82 100.000% *100.0000% (0.30 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.09 A, eliminated. Peak unassigned. Peak 3470 (3.99, 0.68, 28.31 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 0.774, residual support = 0.853: HB THR 95 - HG12 ILE 19 9.65 +/- 2.23 29.647% * 64.1586% (0.70 0.98 1.16) = 61.607% kept HB THR 39 - HG12 ILE 19 9.53 +/- 3.26 34.436% * 32.3020% (0.74 0.47 0.39) = 36.028% kept HB THR 38 - HG12 ILE 19 9.28 +/- 2.04 28.324% * 2.2274% (0.15 0.15 0.02) = 2.043% kept HA1 GLY 92 - HG12 ILE 19 15.17 +/- 1.59 7.593% * 1.3120% (0.70 0.02 0.02) = 0.323% kept Distance limit 5.50 A violated in 8 structures by 1.35 A, kept. Peak 3471 (4.87, 0.68, 28.31 ppm): 3 chemical-shift based assignments, quality = 0.774, support = 4.41, residual support = 27.7: O HA ILE 19 - HG12 ILE 19 2.99 +/- 0.55 73.362% * 94.1096% (0.78 10.0 4.44 27.97) = 99.132% kept HA SER 69 - HG12 ILE 19 7.22 +/- 2.05 22.984% * 2.0127% (0.68 1.0 0.49 0.37) = 0.664% kept HA THR 95 - HG12 ILE 19 9.03 +/- 1.66 3.654% * 3.8777% (0.68 1.0 0.94 1.16) = 0.203% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3472 (0.92, 0.73, 28.28 ppm): 12 chemical-shift based assignments, quality = 0.136, support = 1.09, residual support = 8.17: QG2 VAL 99 - HG12 ILE 100 5.25 +/- 1.06 27.208% * 55.7467% (0.14 1.34 11.39) = 67.452% kept HG13 ILE 68 - HG12 ILE 100 7.95 +/- 3.49 19.973% * 20.9498% (0.12 0.58 1.87) = 18.608% kept QD1 LEU 67 - HG12 ILE 100 8.61 +/- 3.80 15.332% * 19.3353% (0.11 0.59 1.06) = 13.183% kept QG2 VAL 73 - HG12 ILE 100 10.59 +/- 3.28 8.158% * 0.8528% (0.15 0.02 0.02) = 0.309% kept QD1 LEU 17 - HG12 ILE 100 10.51 +/- 2.02 6.359% * 0.4042% (0.07 0.02 0.02) = 0.114% kept QG1 VAL 47 - HG12 ILE 100 12.36 +/- 2.70 2.989% * 0.5832% (0.10 0.02 0.02) = 0.078% QG2 VAL 105 - HG12 ILE 100 11.97 +/- 2.33 2.886% * 0.5468% (0.09 0.02 0.02) = 0.070% QG1 VAL 80 - HG12 ILE 100 13.73 +/- 3.81 5.180% * 0.2248% (0.04 0.02 0.02) = 0.052% QG1 VAL 105 - HG12 ILE 100 11.93 +/- 2.27 2.850% * 0.3706% (0.06 0.02 0.02) = 0.047% HG12 ILE 29 - HG12 ILE 100 9.62 +/- 2.62 6.182% * 0.1579% (0.03 0.02 0.02) = 0.043% QG2 VAL 87 - HG12 ILE 100 15.80 +/- 3.11 1.061% * 0.6889% (0.12 0.02 0.02) = 0.033% QG2 VAL 62 - HG12 ILE 100 13.93 +/- 3.99 1.822% * 0.1391% (0.02 0.02 0.02) = 0.011% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 3473 (1.39, 0.73, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.129, support = 1.85, residual support = 23.9: HD3 LYS+ 20 - HG12 ILE 100 4.01 +/- 2.15 35.281% * 30.3080% (0.15 1.41 23.99) = 44.864% kept HB2 LYS+ 20 - HG12 ILE 100 5.20 +/- 2.58 20.708% * 43.4291% (0.13 2.28 23.99) = 37.733% kept HB3 LYS+ 20 - HG12 ILE 100 5.60 +/- 2.46 16.324% * 24.9796% (0.08 2.08 23.99) = 17.108% kept QG2 THR 39 - HG12 ILE 100 11.84 +/- 3.44 9.702% * 0.3485% (0.12 0.02 0.02) = 0.142% kept QB ALA 42 - HG12 ILE 100 10.97 +/- 3.10 10.653% * 0.2219% (0.08 0.02 0.02) = 0.099% QG2 THR 38 - HG12 ILE 100 11.21 +/- 2.38 2.847% * 0.1875% (0.06 0.02 0.02) = 0.022% QB ALA 37 - HG12 ILE 100 14.07 +/- 3.36 1.880% * 0.1875% (0.06 0.02 0.02) = 0.015% HG2 LYS+ 78 - HG12 ILE 100 17.34 +/- 4.69 1.101% * 0.2581% (0.09 0.02 0.02) = 0.012% QB ALA 91 - HG12 ILE 100 12.41 +/- 2.52 1.505% * 0.0799% (0.03 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3475 (4.17, 1.38, 28.44 ppm): 4 chemical-shift based assignments, quality = 0.327, support = 0.02, residual support = 0.02: HA VAL 73 - HG13 ILE 19 8.45 +/- 2.32 55.957% * 43.4966% (0.38 0.02 0.02) = 75.517% kept HA GLU- 64 - HG13 ILE 19 14.41 +/- 2.92 19.752% * 19.5443% (0.17 0.02 0.02) = 11.977% kept HA VAL 87 - HG13 ILE 19 17.18 +/- 1.94 9.833% * 28.3894% (0.24 0.02 0.02) = 8.661% kept HA ASP- 82 - HG13 ILE 19 15.77 +/- 2.48 14.458% * 8.5697% (0.07 0.02 0.02) = 3.844% kept Distance limit 5.50 A violated in 14 structures by 2.60 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. 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): 3 chemical-shift based assignments, quality = 0.474, support = 0.02, residual support = 0.02: HA LEU 23 - HG3 ARG+ 84 18.05 +/- 5.05 41.100% * 30.5038% (0.44 0.02 0.02) = 38.068% kept HE3 LYS+ 63 - HG3 ARG+ 84 20.80 +/- 6.60 33.764% * 33.9374% (0.49 0.02 0.02) = 34.793% kept HD3 ARG+ 53 - HG3 ARG+ 84 20.76 +/- 4.22 25.136% * 35.5587% (0.51 0.02 0.02) = 27.139% kept Distance limit 5.50 A violated in 19 structures by 8.66 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): 5 chemical-shift based assignments, quality = 0.206, support = 0.02, residual support = 0.02: HE3 LYS+ 72 - HG LEU 17 11.02 +/- 4.74 34.985% * 24.6773% (0.24 0.02 0.02) = 43.126% kept HB3 HIS+ 98 - HG LEU 17 12.80 +/- 1.85 19.708% * 22.6287% (0.22 0.02 0.02) = 22.277% kept HD3 PRO 35 - HG LEU 17 12.85 +/- 2.56 21.992% * 11.6956% (0.11 0.02 0.02) = 12.848% kept HD2 ARG+ 53 - HG LEU 17 18.52 +/- 5.27 16.209% * 15.8226% (0.15 0.02 0.02) = 12.811% kept HE3 LYS+ 108 - HG LEU 17 23.07 +/- 7.65 7.106% * 25.1758% (0.24 0.02 0.02) = 8.937% kept Distance limit 5.50 A violated in 15 structures by 2.83 A, eliminated. Peak unassigned. Peak 3480 (4.55, 1.56, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.25, support = 4.0, residual support = 65.8: O HA LEU 17 - HG LEU 17 3.02 +/- 0.64 87.130% * 99.8243% (0.25 10.0 4.00 65.85) = 99.995% kept HA LYS+ 72 - HG LEU 17 9.71 +/- 4.06 10.391% * 0.0278% (0.07 1.0 0.02 0.02) = 0.003% HA THR 79 - HG LEU 17 16.92 +/- 3.50 1.035% * 0.0992% (0.25 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HG LEU 17 17.17 +/- 3.83 1.444% * 0.0487% (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): 9 chemical-shift based assignments, quality = 0.159, support = 0.02, residual support = 0.02: HA THR 95 - HG3 PRO 86 16.88 +/- 3.62 11.394% * 25.0306% (0.22 0.02 0.02) = 26.711% kept HA THR 95 - HG3 ARG+ 53 22.34 +/- 3.62 8.000% * 29.2765% (0.26 0.02 0.02) = 21.937% kept HA ILE 19 - HG3 ARG+ 53 17.12 +/- 2.75 14.862% * 12.0359% (0.11 0.02 0.02) = 16.754% kept HA ILE 19 - HG3 PRO 86 16.64 +/- 3.94 13.114% * 10.2904% (0.09 0.02 0.02) = 12.639% kept HA MET 97 - HG3 ARG+ 53 19.08 +/- 3.38 9.730% * 8.4534% (0.08 0.02 0.02) = 7.703% kept HA MET 97 - HG3 PRO 86 18.94 +/- 4.41 8.321% * 7.2274% (0.06 0.02 0.02) = 5.632% kept HA THR 95 - HG2 PRO 86 16.85 +/- 3.80 12.220% * 4.5215% (0.04 0.02 0.02) = 5.175% kept HA ILE 19 - HG2 PRO 86 16.59 +/- 4.13 13.785% * 1.8589% (0.02 0.02 0.02) = 2.400% kept HA MET 97 - HG2 PRO 86 18.87 +/- 4.56 8.575% * 1.3056% (0.01 0.02 0.02) = 1.049% kept Distance limit 5.50 A violated in 19 structures by 5.77 A, eliminated. Peak unassigned. Peak 3482 (3.50, 0.81, 27.87 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 0.958, residual support = 0.641: HB3 SER 69 - QD2 LEU 67 5.98 +/- 1.74 26.851% * 65.7419% (0.96 1.06 0.76) = 76.386% kept HA1 GLY 30 - QD2 LEU 67 8.56 +/- 2.74 15.921% * 31.6365% (0.72 0.68 0.16) = 21.796% kept HA LYS+ 44 - QD2 LEU 67 7.94 +/- 2.08 15.830% * 2.1429% (0.34 0.10 1.50) = 1.468% kept HB3 SER 69 - HG12 ILE 100 10.23 +/- 3.80 17.401% * 0.4091% (0.05 0.13 0.02) = 0.308% kept HA1 GLY 30 - HG12 ILE 100 9.05 +/- 3.43 17.835% * 0.0473% (0.04 0.02 0.02) = 0.037% HA LYS+ 44 - HG12 ILE 100 12.82 +/- 3.04 6.162% * 0.0222% (0.02 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.32 A, kept. Peak 3483 (5.57, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.482, support = 5.55, residual support = 50.8: HA LEU 67 - QD2 LEU 67 3.06 +/- 0.73 79.471% * 98.6361% (0.48 5.56 51.03) = 99.644% kept HA LEU 67 - HG12 ILE 100 8.92 +/- 3.91 20.529% * 1.3639% (0.02 1.52 1.06) = 0.356% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3484 (7.05, 0.81, 27.87 ppm): 4 chemical-shift based assignments, quality = 0.657, support = 1.41, residual support = 2.12: QE PHE 21 - QD2 LEU 67 5.36 +/- 1.60 43.578% * 88.6392% (0.64 1.49 2.26) = 93.842% kept QD TYR 83 - QD2 LEU 67 7.79 +/- 2.56 22.242% * 10.0637% (0.99 0.11 0.02) = 5.438% kept QE PHE 21 - HG12 ILE 100 7.89 +/- 2.17 23.809% * 1.2041% (0.03 0.40 0.02) = 0.696% kept QD TYR 83 - HG12 ILE 100 11.83 +/- 3.45 10.371% * 0.0931% (0.05 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 3485 (7.93, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.372, support = 0.368, residual support = 0.366: HN LYS+ 72 - QD2 LEU 67 6.77 +/- 2.56 66.061% * 99.7256% (0.37 0.37 0.37) = 99.859% kept HN LYS+ 72 - HG12 ILE 100 10.72 +/- 2.53 33.939% * 0.2744% (0.02 0.02 0.02) = 0.141% kept Distance limit 5.50 A violated in 7 structures by 1.30 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 3486 (8.27, 0.81, 27.87 ppm): 10 chemical-shift based assignments, quality = 0.216, support = 5.49, residual support = 49.1: HN LEU 67 - QD2 LEU 67 3.66 +/- 0.80 48.971% * 84.7196% (0.20 5.70 51.03) = 96.157% kept HN ASN 89 - QD2 LEU 67 11.68 +/- 3.04 12.124% * 12.6998% (0.76 0.22 0.02) = 3.569% kept HN LEU 67 - HG12 ILE 100 9.44 +/- 4.24 19.022% * 0.3559% (0.01 0.47 1.06) = 0.157% kept HN ASP- 28 - QD2 LEU 67 9.93 +/- 2.49 5.257% * 0.5633% (0.37 0.02 0.02) = 0.069% HN THR 106 - QD2 LEU 67 16.21 +/- 3.08 0.856% * 1.2018% (0.80 0.02 0.02) = 0.024% HN LYS+ 81 - QD2 LEU 67 12.67 +/- 3.06 2.371% * 0.2970% (0.20 0.02 0.02) = 0.016% HN ASP- 28 - HG12 ILE 100 10.09 +/- 3.09 8.815% * 0.0285% (0.02 0.02 0.31) = 0.006% HN THR 106 - HG12 ILE 100 15.55 +/- 2.72 1.063% * 0.0609% (0.04 0.02 0.02) = 0.002% HN ASN 89 - HG12 ILE 100 16.53 +/- 2.79 0.712% * 0.0581% (0.04 0.02 0.02) = 0.001% HN LYS+ 81 - HG12 ILE 100 17.96 +/- 4.55 0.809% * 0.0151% (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): 12 chemical-shift based assignments, quality = 0.39, support = 3.25, residual support = 7.16: T HA VAL 73 - HG12 ILE 68 7.34 +/- 2.91 18.927% * 39.2528% (0.44 10.00 2.31 8.98) = 39.034% kept T HA VAL 73 - HG13 ILE 68 7.33 +/- 2.72 15.885% * 41.3169% (0.47 10.00 4.11 8.98) = 34.483% kept T HA VAL 73 - QD1 LEU 67 7.03 +/- 3.56 26.664% * 18.7836% (0.21 10.00 3.54 2.13) = 26.314% kept T HA GLU- 64 - QD1 LEU 67 7.95 +/- 2.11 16.711% * 0.1316% (0.15 10.00 0.02 0.02) = 0.116% kept T HA GLU- 64 - HG13 ILE 68 14.12 +/- 2.09 1.974% * 0.2895% (0.33 10.00 0.02 0.02) = 0.030% T HA VAL 87 - QD1 LEU 67 14.62 +/- 3.69 3.486% * 0.0296% (0.03 10.00 0.02 0.02) = 0.005% T HA VAL 87 - HG12 ILE 68 15.93 +/- 1.64 1.087% * 0.0618% (0.07 10.00 0.02 0.02) = 0.004% T HA VAL 87 - HG13 ILE 68 16.12 +/- 1.75 0.991% * 0.0650% (0.07 10.00 0.02 0.02) = 0.003% HA ASP- 82 - HG12 ILE 68 14.05 +/- 4.09 3.915% * 0.0165% (0.19 1.00 0.02 0.02) = 0.003% HA GLU- 64 - HG12 ILE 68 14.00 +/- 1.88 2.055% * 0.0275% (0.31 1.00 0.02 0.02) = 0.003% HA ASP- 82 - HG13 ILE 68 14.21 +/- 3.71 2.834% * 0.0173% (0.20 1.00 0.02 0.02) = 0.003% HA ASP- 82 - QD1 LEU 67 12.01 +/- 3.19 5.470% * 0.0079% (0.09 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3488 (8.87, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.381, support = 5.09, residual support = 43.5: HN ILE 68 - HG13 ILE 68 4.18 +/- 0.44 28.607% * 46.7195% (0.43 5.69 42.76) = 45.128% kept HN ILE 68 - HG12 ILE 68 4.16 +/- 0.69 29.964% * 37.9943% (0.41 4.87 42.76) = 38.440% kept HN ILE 68 - QD1 LEU 67 4.07 +/- 0.84 32.536% * 14.9335% (0.19 4.00 47.29) = 16.406% kept HN ASP- 36 - QD1 LEU 67 13.61 +/- 2.98 6.502% * 0.0667% (0.17 0.02 0.02) = 0.015% HN ASP- 36 - HG13 ILE 68 13.11 +/- 2.01 1.267% * 0.1467% (0.38 0.02 0.02) = 0.006% HN ASP- 36 - HG12 ILE 68 13.46 +/- 1.95 1.124% * 0.1393% (0.36 0.02 0.02) = 0.005% 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 = 3.9, residual support = 10.8: HN ILE 68 - HG13 ILE 19 4.56 +/- 1.70 84.425% * 99.5449% (0.46 3.91 10.82) = 99.916% kept HN ASP- 36 - HG13 ILE 19 11.56 +/- 1.39 15.575% * 0.4551% (0.41 0.02 0.02) = 0.084% Distance limit 5.50 A violated in 1 structures by 0.30 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 = 4.35, residual support = 36.0: HN ARG+ 84 - HG3 ARG+ 84 2.19 +/- 0.62 70.638% * 96.9437% (0.89 4.35 36.03) = 99.906% kept HN VAL 47 - HG3 ARG+ 84 14.36 +/- 3.74 7.686% * 0.4588% (0.92 0.02 0.02) = 0.051% HN ILE 48 - HG3 ARG+ 84 13.30 +/- 3.68 6.368% * 0.0767% (0.15 0.02 0.02) = 0.007% HZ2 TRP 51 - HG3 ARG+ 84 19.64 +/- 5.30 0.876% * 0.4311% (0.86 0.02 0.02) = 0.006% QE PHE 34 - HG12 ILE 101 11.18 +/- 3.42 2.949% * 0.1171% (0.23 0.02 0.02) = 0.005% HZ2 TRP 51 - HG12 ILE 101 14.86 +/- 4.37 2.587% * 0.1171% (0.23 0.02 0.02) = 0.004% QD PHE 34 - HG3 ARG+ 84 15.52 +/- 2.76 0.625% * 0.4796% (0.96 0.02 0.02) = 0.004% HZ PHE 34 - HG12 ILE 101 12.79 +/- 4.12 2.475% * 0.1171% (0.23 0.02 0.02) = 0.004% QE PHE 34 - HG3 ARG+ 84 14.92 +/- 2.82 0.541% * 0.4311% (0.86 0.02 0.02) = 0.003% QD PHE 34 - HG12 ILE 101 11.71 +/- 3.03 1.523% * 0.1303% (0.26 0.02 0.02) = 0.003% HZ PHE 34 - HG3 ARG+ 84 16.79 +/- 3.45 0.389% * 0.4311% (0.86 0.02 0.02) = 0.002% HN VAL 47 - HG12 ILE 101 14.79 +/- 3.96 0.797% * 0.1246% (0.25 0.02 0.02) = 0.001% HN ARG+ 84 - HG12 ILE 101 15.66 +/- 4.55 0.542% * 0.1211% (0.24 0.02 0.02) = 0.001% HN ILE 48 - HG12 ILE 101 14.32 +/- 4.52 2.004% * 0.0208% (0.04 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3496 (9.31, 1.57, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.834, support = 1.7, residual support = 7.19: HN ILE 29 - HG LEU 17 10.66 +/- 4.03 65.168% * 99.4249% (0.84 1.70 7.22) = 99.692% kept HN LEU 23 - HG LEU 17 14.14 +/- 4.51 34.832% * 0.5751% (0.41 0.02 0.02) = 0.308% kept Distance limit 5.50 A violated in 13 structures by 4.83 A, kept. Peak 3499 (8.50, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 6.31, residual support = 60.2: HN GLU- 18 - HG LEU 17 4.21 +/- 0.59 100.000% *100.0000% (0.10 6.31 60.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3500 (8.98, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.16, support = 5.12, residual support = 65.8: HN LEU 17 - HG LEU 17 4.18 +/- 0.57 90.333% * 99.7239% (0.16 5.12 65.85) = 99.970% kept HN MET 97 - HG LEU 17 10.59 +/- 2.67 9.667% * 0.2761% (0.11 0.02 0.02) = 0.030% 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 = 0.115, support = 0.426, residual support = 0.02: HN GLU- 54 - HB2 GLU- 45 10.40 +/- 2.57 25.403% * 59.7983% (0.06 0.66 0.02) = 59.557% kept HN LYS+ 66 - HB3 GLU- 45 10.78 +/- 3.47 25.748% * 32.0353% (0.21 0.10 0.02) = 32.338% kept HN GLU- 54 - HB3 GLU- 45 10.43 +/- 2.82 26.126% * 6.2179% (0.20 0.02 0.02) = 6.369% kept HN LYS+ 66 - HB2 GLU- 45 11.05 +/- 3.41 22.723% * 1.9484% (0.06 0.02 0.02) = 1.736% kept Distance limit 5.50 A violated in 14 structures by 2.47 A, kept. Not enough quality. Peak unassigned. Peak 3503 (4.25, 2.01, 28.93 ppm): 30 chemical-shift based assignments, quality = 0.0988, support = 2.92, residual support = 9.59: HA SER 49 - HB3 GLU- 45 6.56 +/- 2.57 10.679% * 39.7935% (0.14 3.19 11.30) = 50.759% kept HB3 SER 49 - HB3 GLU- 45 6.58 +/- 2.85 7.638% * 13.7824% (0.05 3.21 11.30) = 12.574% kept HA SER 49 - HB2 GLU- 45 6.75 +/- 2.92 7.056% * 13.0080% (0.04 3.58 11.30) = 10.964% kept HA ALA 42 - HB3 GLU- 45 6.50 +/- 1.84 6.993% * 11.9925% (0.06 2.24 4.36) = 10.017% kept HA GLU- 54 - HB3 GLU- 45 11.72 +/- 2.79 4.365% * 10.5060% (0.16 0.75 0.02) = 5.478% kept HB3 SER 49 - HB2 GLU- 45 6.92 +/- 3.26 11.582% * 3.6478% (0.01 2.92 11.30) = 5.047% kept HA ALA 42 - HB2 GLU- 45 6.12 +/- 2.00 10.929% * 3.2298% (0.02 2.07 4.36) = 4.217% kept HA GLU- 54 - HB2 GLU- 45 11.70 +/- 2.54 2.250% * 1.5260% (0.05 0.37 0.02) = 0.410% kept HA GLU- 75 - HB3 GLU- 45 13.91 +/- 5.61 7.112% * 0.2030% (0.11 0.02 0.02) = 0.172% kept HA GLU- 56 - HB3 GLU- 45 11.38 +/- 3.53 2.620% * 0.2949% (0.17 0.02 0.44) = 0.092% HA PRO 59 - HB3 GLU- 45 13.70 +/- 2.69 1.132% * 0.3858% (0.22 0.02 0.02) = 0.052% HA GLU- 75 - HB2 GLU- 45 14.51 +/- 5.32 4.348% * 0.0591% (0.03 0.02 0.02) = 0.031% HA GLU- 56 - HB2 GLU- 45 11.48 +/- 3.68 2.800% * 0.0859% (0.05 0.02 0.44) = 0.029% HA PRO 52 - HB3 GLU- 45 10.63 +/- 2.99 2.801% * 0.0676% (0.04 0.02 0.02) = 0.023% HA VAL 65 - HB3 GLU- 45 11.59 +/- 3.38 2.200% * 0.0859% (0.05 0.02 0.02) = 0.023% HA GLU- 18 - HB3 GLU- 45 13.36 +/- 2.74 0.685% * 0.2340% (0.13 0.02 0.02) = 0.019% HA PRO 59 - HB2 GLU- 45 14.10 +/- 2.70 1.268% * 0.1123% (0.06 0.02 0.02) = 0.017% HA ARG+ 84 - HB3 GLU- 45 13.65 +/- 4.61 1.271% * 0.0962% (0.05 0.02 0.02) = 0.015% HA SER 85 - HB3 GLU- 45 12.93 +/- 5.06 1.698% * 0.0676% (0.04 0.02 0.02) = 0.014% HA LYS+ 108 - HB3 GLU- 45 22.35 +/- 5.98 0.194% * 0.3850% (0.22 0.02 0.02) = 0.009% HA VAL 65 - HB2 GLU- 45 11.85 +/- 3.33 2.789% * 0.0250% (0.01 0.02 0.02) = 0.008% HA ALA 91 - HB3 GLU- 45 15.43 +/- 4.72 0.781% * 0.0595% (0.03 0.02 0.02) = 0.006% HA GLU- 18 - HB2 GLU- 45 13.56 +/- 2.52 0.670% * 0.0681% (0.04 0.02 0.02) = 0.005% HD3 PRO 59 - HB3 GLU- 45 13.82 +/- 2.90 0.569% * 0.0676% (0.04 0.02 0.02) = 0.005% HA PRO 52 - HB2 GLU- 45 10.65 +/- 2.77 1.706% * 0.0197% (0.01 0.02 0.02) = 0.004% HA ARG+ 84 - HB2 GLU- 45 14.10 +/- 4.26 0.930% * 0.0280% (0.02 0.02 0.02) = 0.003% HA SER 85 - HB2 GLU- 45 13.26 +/- 4.80 1.179% * 0.0197% (0.01 0.02 0.02) = 0.003% HA LYS+ 108 - HB2 GLU- 45 22.27 +/- 5.92 0.195% * 0.1121% (0.06 0.02 0.02) = 0.003% HA ALA 91 - HB2 GLU- 45 15.78 +/- 4.61 1.020% * 0.0173% (0.01 0.02 0.02) = 0.002% HD3 PRO 59 - HB2 GLU- 45 14.15 +/- 2.88 0.538% * 0.0197% (0.01 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3504 (4.25, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3505 (8.35, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3506 (7.13, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3507 (8.46, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3508 (1.57, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3509 (2.88, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3510 (4.21, 1.90, 30.28 ppm): 16 chemical-shift based assignments, quality = 0.108, support = 0.475, residual support = 6.27: HA VAL 73 - HB2 GLU- 75 6.75 +/- 0.83 16.374% * 20.6647% (0.02 1.00 1.13 1.02) = 37.508% kept HA GLU- 64 - HD3 LYS+ 63 6.83 +/- 0.77 15.302% * 17.0923% (0.24 1.00 0.09 20.30) = 28.993% kept HA GLU- 54 - HD3 LYS+ 63 13.27 +/- 6.27 12.213% * 5.6703% (0.07 1.00 0.10 0.02) = 7.676% kept T HA GLU- 64 - HB2 GLU- 75 14.60 +/- 5.54 7.292% * 7.7828% (0.05 10.00 0.02 0.02) = 6.291% kept HA VAL 73 - HD3 LYS+ 63 17.44 +/- 4.35 4.049% * 13.8518% (0.11 1.00 0.15 0.02) = 6.218% kept T HA GLU- 18 - HB2 GLU- 75 13.95 +/- 3.52 3.011% * 16.9046% (0.02 10.00 0.11 0.02) = 5.643% kept HB3 SER 49 - HD3 LYS+ 63 15.14 +/- 5.74 5.366% * 3.7623% (0.23 1.00 0.02 0.02) = 2.238% kept HA ASP- 82 - HD3 LYS+ 63 20.41 +/- 5.85 2.076% * 5.1811% (0.32 1.00 0.02 0.02) = 1.192% kept HA ALA 42 - HD3 LYS+ 63 16.91 +/- 4.96 2.836% * 3.3220% (0.20 1.00 0.02 0.02) = 1.044% kept HA GLU- 18 - HD3 LYS+ 63 18.54 +/- 4.99 5.912% * 1.5228% (0.09 1.00 0.02 0.02) = 0.998% kept HA ASP- 82 - HB2 GLU- 75 11.04 +/- 2.28 5.770% * 1.0139% (0.06 1.00 0.02 0.02) = 0.648% kept HA ALA 42 - HB2 GLU- 75 14.48 +/- 5.53 7.608% * 0.6501% (0.04 1.00 0.02 0.02) = 0.548% kept HA SER 49 - HD3 LYS+ 63 14.91 +/- 5.59 3.220% * 1.3657% (0.08 1.00 0.02 0.02) = 0.488% kept HB3 SER 49 - HB2 GLU- 75 14.22 +/- 4.34 4.930% * 0.7362% (0.04 1.00 0.02 0.02) = 0.402% kept HA SER 49 - HB2 GLU- 75 14.59 +/- 4.12 2.836% * 0.2673% (0.02 1.00 0.02 0.02) = 0.084% HA GLU- 54 - HB2 GLU- 75 18.93 +/- 5.32 1.206% * 0.2121% (0.01 1.00 0.02 0.02) = 0.028% Distance limit 4.84 A violated in 0 structures by 0.43 A, kept. Peak 3511 (2.25, 1.90, 30.28 ppm): 10 chemical-shift based assignments, quality = 0.0408, support = 3.28, residual support = 36.4: O HG3 GLU- 75 - HB2 GLU- 75 2.75 +/- 0.22 68.860% * 82.8177% (0.04 10.0 3.35 37.15) = 97.865% kept HB3 PRO 52 - HD3 LYS+ 63 14.56 +/- 6.52 10.510% * 6.0979% (0.11 1.0 0.48 0.02) = 1.100% kept HB VAL 80 - HD3 LYS+ 63 20.36 +/- 7.38 8.505% * 5.1624% (0.33 1.0 0.14 0.02) = 0.753% kept HG2 GLU- 56 - HD3 LYS+ 63 12.13 +/- 4.16 2.994% * 5.0391% (0.29 1.0 0.16 0.02) = 0.259% kept HB VAL 80 - HB2 GLU- 75 10.07 +/- 2.04 4.321% * 0.1450% (0.06 1.0 0.02 0.02) = 0.011% HG3 GLU- 75 - HD3 LYS+ 63 17.57 +/- 5.75 0.830% * 0.4232% (0.19 1.0 0.02 0.02) = 0.006% HG2 GLU- 56 - HB2 GLU- 75 16.24 +/- 5.13 1.404% * 0.1269% (0.06 1.0 0.02 0.02) = 0.003% HG3 GLU- 18 - HD3 LYS+ 63 19.67 +/- 4.93 1.341% * 0.1153% (0.05 1.0 0.02 0.02) = 0.003% HG3 GLU- 18 - HB2 GLU- 75 14.95 +/- 3.22 0.980% * 0.0226% (0.01 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 75 20.30 +/- 4.08 0.253% * 0.0499% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.87 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): 6 chemical-shift based assignments, quality = 0.447, support = 2.95, residual support = 30.9: O HA GLN 102 - HB3 GLN 102 2.75 +/- 0.23 81.065% * 99.4853% (0.45 10.0 2.95 30.90) = 99.978% kept HA ALA 33 - HB3 GLN 102 15.58 +/- 5.74 8.690% * 0.0995% (0.45 1.0 0.02 0.02) = 0.011% HA GLN 102 - HB3 GLU- 56 15.16 +/- 6.55 8.323% * 0.0863% (0.39 1.0 0.02 0.02) = 0.009% HA HIS+ 98 - HB3 GLN 102 13.57 +/- 1.17 0.786% * 0.1299% (0.58 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - HB3 GLU- 56 18.17 +/- 4.39 0.774% * 0.1127% (0.51 1.0 0.02 0.02) = 0.001% HA ALA 33 - HB3 GLU- 56 20.22 +/- 3.97 0.362% * 0.0863% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3514 (8.50, 2.03, 31.51 ppm): 1 chemical-shift based assignment, quality = 0.039, support = 6.06, residual support = 60.8: O HN GLU- 18 - HB2 GLU- 18 3.51 +/- 0.67 100.000% *100.0000% (0.04 10.0 6.06 60.84) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3516 (8.18, 2.49, 31.14 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 3.06, residual support = 15.9: HN SER 41 - HB VAL 40 4.06 +/- 0.42 69.008% * 99.3070% (0.46 3.06 15.94) = 99.838% kept HN ALA 33 - HB VAL 40 11.15 +/- 3.87 16.994% * 0.4702% (0.33 0.02 0.30) = 0.116% kept HN SER 77 - HB VAL 40 17.43 +/- 5.05 13.998% * 0.2228% (0.16 0.02 0.02) = 0.045% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3517 (4.81, 2.03, 31.51 ppm): 2 chemical-shift based assignments, quality = 0.0553, support = 1.36, residual support = 3.3: HA MET 97 - HB2 GLU- 18 8.05 +/- 2.16 85.633% * 97.5721% (0.06 1.37 3.31) = 99.584% kept HA GLU- 107 - HB2 GLU- 18 21.97 +/- 5.90 14.367% * 2.4279% (0.09 0.02 0.02) = 0.416% kept Distance limit 5.50 A violated in 13 structures by 2.48 A, kept. Not enough quality. Peak unassigned. 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 = 0.155, support = 5.24, residual support = 56.9: HN LEU 17 - HB3 GLU- 18 5.17 +/- 0.77 54.915% * 92.1454% (0.16 5.53 60.22) = 94.114% kept HN MET 97 - HB3 GLU- 18 7.33 +/- 3.31 40.535% * 7.8006% (0.12 0.60 3.31) = 5.881% kept HN ARG+ 22 - HB3 GLU- 18 12.78 +/- 1.62 4.550% * 0.0540% (0.03 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3532 (8.37, 1.92, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.319, support = 4.4, residual support = 17.7: HN ALA 103 - HB3 GLN 102 3.54 +/- 0.52 71.445% * 91.6883% (0.32 4.41 17.76) = 99.580% kept HN GLY 71 - HB3 GLN 102 15.20 +/- 3.18 2.184% * 5.3060% (0.64 0.13 0.02) = 0.176% kept HN ALA 103 - HB3 GLU- 56 15.66 +/- 7.28 14.806% * 0.5614% (0.43 0.02 0.02) = 0.126% kept HN LYS+ 108 - HB3 GLN 102 13.23 +/- 3.95 8.442% * 0.5620% (0.43 0.02 0.02) = 0.072% HN GLY 71 - HB3 GLU- 56 18.11 +/- 4.61 1.764% * 1.1230% (0.86 0.02 0.02) = 0.030% HN LYS+ 108 - HB3 GLU- 56 20.42 +/- 7.48 1.359% * 0.7595% (0.58 0.02 0.02) = 0.016% 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 = 0.133, support = 1.91, residual support = 2.43: HN THR 95 - HB3 GLU- 18 8.48 +/- 4.69 40.742% * 59.6160% (0.17 1.58 3.29) = 65.197% kept HN PHE 34 - HB3 GLU- 18 8.01 +/- 3.48 38.684% * 27.9388% (0.04 2.98 0.97) = 29.011% kept HN SER 69 - HB3 GLU- 18 9.09 +/- 2.01 17.490% * 12.3151% (0.19 0.29 0.02) = 5.781% kept HN ASN 57 - HB3 GLU- 18 19.79 +/- 4.07 3.084% * 0.1301% (0.03 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 3 structures by 0.46 A, kept. Not enough quality. Peak unassigned. Peak 3534 (8.50, 1.77, 31.52 ppm): 4 chemical-shift based assignments, quality = 0.0582, support = 7.56, residual support = 60.8: O HN GLU- 18 - HB3 GLU- 18 3.18 +/- 0.57 74.310% * 99.5919% (0.06 10.0 7.57 60.84) = 99.967% kept HN GLY 92 - HB2 ARG+ 84 9.09 +/- 4.39 19.287% * 0.0891% (0.05 1.0 0.02 0.02) = 0.023% HN GLU- 18 - HB2 ARG+ 84 14.27 +/- 4.08 2.045% * 0.2882% (0.17 1.0 0.02 0.02) = 0.008% HN GLY 92 - HB3 GLU- 18 11.98 +/- 5.50 4.358% * 0.0308% (0.02 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 (0.60) kept Peak 3537 (1.63, 2.91, 31.92 ppm): 9 chemical-shift based assignments, quality = 0.45, support = 2.87, residual support = 6.74: HB3 MET 97 - HB2 HIS+ 98 5.22 +/- 0.79 30.903% * 25.7428% (0.31 4.02 12.20) = 46.042% kept HB ILE 100 - HB2 HIS+ 98 6.67 +/- 1.01 18.416% * 28.3904% (0.64 2.15 3.08) = 30.259% kept HB3 ARG+ 22 - HB2 HIS+ 98 10.31 +/- 3.46 13.556% * 16.9588% (0.36 2.26 1.03) = 13.305% kept HB2 LEU 67 - HB2 HIS+ 98 10.39 +/- 3.72 15.056% * 5.8703% (0.64 0.45 0.13) = 5.115% kept HG12 ILE 101 - HB2 HIS+ 98 9.37 +/- 1.73 7.752% * 5.9229% (0.64 0.45 0.28) = 2.657% kept HG LEU 23 - HB2 HIS+ 98 13.62 +/- 3.20 2.636% * 16.8088% (0.67 1.22 1.60) = 2.564% kept HG3 ARG+ 84 - HB2 HIS+ 98 17.99 +/- 4.46 7.194% * 0.0712% (0.17 0.02 0.02) = 0.030% HG3 LYS+ 78 - HB2 HIS+ 98 19.31 +/- 4.15 1.776% * 0.1847% (0.45 0.02 0.02) = 0.019% HB3 LEU 17 - HB2 HIS+ 98 12.42 +/- 1.93 2.712% * 0.0500% (0.12 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3538 (1.36, 2.91, 31.92 ppm): 10 chemical-shift based assignments, quality = 0.524, support = 2.93, residual support = 2.74: HB3 LYS+ 20 - HB2 HIS+ 98 6.51 +/- 2.66 17.690% * 25.2244% (0.58 3.20 3.10) = 27.078% kept HG13 ILE 19 - HB2 HIS+ 98 6.93 +/- 1.97 17.891% * 22.1572% (0.60 2.71 2.79) = 24.056% kept HG3 LYS+ 20 - HB2 HIS+ 98 6.11 +/- 2.32 18.673% * 19.7859% (0.42 3.46 3.10) = 22.421% kept HG3 ARG+ 22 - HB2 HIS+ 98 10.18 +/- 3.09 11.053% * 20.1601% (0.62 2.38 1.03) = 13.522% kept HB2 LYS+ 20 - HB2 HIS+ 98 6.27 +/- 2.19 17.594% * 11.9866% (0.36 2.42 3.10) = 12.797% kept QG2 THR 39 - HB2 HIS+ 98 11.51 +/- 3.68 11.394% * 0.1144% (0.42 0.02 0.02) = 0.079% QB ALA 91 - HB2 HIS+ 98 12.93 +/- 2.57 2.362% * 0.1869% (0.68 0.02 0.02) = 0.027% HB2 LEU 17 - HB2 HIS+ 98 12.07 +/- 1.90 2.140% * 0.0643% (0.24 0.02 0.02) = 0.008% HG2 LYS+ 78 - HB2 HIS+ 98 20.03 +/- 4.01 0.740% * 0.1510% (0.55 0.02 0.02) = 0.007% HG3 LYS+ 81 - HB2 HIS+ 98 22.48 +/- 4.37 0.463% * 0.1691% (0.62 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3539 (0.74, 2.91, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.48, support = 1.68, residual support = 2.0: QD1 ILE 68 - HB2 HIS+ 98 7.44 +/- 2.32 21.146% * 45.1172% (0.58 1.51 2.28) = 40.957% kept HG3 LYS+ 66 - HB2 HIS+ 98 10.90 +/- 4.98 19.012% * 37.1703% (0.69 1.04 0.63) = 30.338% kept HG12 ILE 100 - HB2 HIS+ 98 5.33 +/- 1.54 40.076% * 16.5202% (0.12 2.63 3.08) = 28.422% kept QG2 VAL 40 - HB2 HIS+ 98 11.19 +/- 3.04 7.345% * 0.4346% (0.42 0.02 0.02) = 0.137% kept HG LEU 74 - HB2 HIS+ 98 12.10 +/- 3.17 7.138% * 0.3213% (0.31 0.02 0.02) = 0.098% HG3 LYS+ 44 - HB2 HIS+ 98 15.38 +/- 2.64 2.266% * 0.2946% (0.28 0.02 0.02) = 0.029% QG2 ILE 48 - HB2 HIS+ 98 13.15 +/- 2.64 3.016% * 0.1418% (0.14 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3540 (3.16, 3.15, 31.92 ppm): 1 diagonal assignment: HB3 HIS+ 98 - HB3 HIS+ 98 (0.29) kept Peak 3541 (1.64, 3.15, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.497, support = 3.29, residual support = 9.29: HB3 MET 97 - HB3 HIS+ 98 5.31 +/- 0.87 33.330% * 53.6047% (0.53 3.97 12.20) = 72.621% kept HB3 ARG+ 22 - HB3 HIS+ 98 10.61 +/- 3.33 11.944% * 21.6150% (0.56 1.52 1.03) = 10.494% kept HB ILE 100 - HB3 HIS+ 98 6.60 +/- 1.19 20.764% * 11.9270% (0.29 1.63 3.08) = 10.066% kept HB2 LEU 67 - HB3 HIS+ 98 10.66 +/- 3.75 15.757% * 9.7714% (0.29 1.33 0.13) = 6.258% kept HG12 ILE 101 - HB3 HIS+ 98 9.39 +/- 1.34 6.481% * 1.3288% (0.29 0.18 0.28) = 0.350% kept HG LEU 23 - HB3 HIS+ 98 14.07 +/- 2.78 2.305% * 1.4790% (0.34 0.17 1.60) = 0.139% kept HG3 ARG+ 84 - HB3 HIS+ 98 17.99 +/- 4.37 8.124% * 0.2070% (0.41 0.02 0.02) = 0.068% HG3 LYS+ 78 - HB3 HIS+ 98 19.45 +/- 4.02 1.295% * 0.0671% (0.13 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3542 (1.36, 3.15, 31.92 ppm): 10 chemical-shift based assignments, quality = 0.463, support = 1.8, residual support = 2.68: HB3 LYS+ 20 - HB3 HIS+ 98 6.78 +/- 2.63 15.443% * 29.1210% (0.50 2.26 3.10) = 29.020% kept HG13 ILE 19 - HB3 HIS+ 98 7.33 +/- 1.96 16.383% * 25.7763% (0.52 1.92 2.79) = 27.251% kept HB2 LYS+ 20 - HB3 HIS+ 98 6.44 +/- 2.43 18.415% * 13.1982% (0.31 1.62 3.10) = 15.684% kept HG3 ARG+ 22 - HB3 HIS+ 98 10.56 +/- 2.99 11.665% * 20.8132% (0.53 1.50 1.03) = 15.667% kept HG3 LYS+ 20 - HB3 HIS+ 98 6.37 +/- 2.48 18.868% * 9.9668% (0.36 1.06 3.10) = 12.135% kept QG2 THR 39 - HB3 HIS+ 98 11.53 +/- 4.12 13.401% * 0.1875% (0.36 0.02 0.02) = 0.162% kept QB ALA 91 - HB3 HIS+ 98 12.92 +/- 2.51 2.392% * 0.3065% (0.59 0.02 0.02) = 0.047% HB2 LEU 17 - HB3 HIS+ 98 12.24 +/- 2.15 2.438% * 0.1055% (0.20 0.02 0.02) = 0.017% HG2 LYS+ 78 - HB3 HIS+ 98 20.17 +/- 3.85 0.580% * 0.2476% (0.48 0.02 0.02) = 0.009% HG3 LYS+ 81 - HB3 HIS+ 98 22.56 +/- 4.24 0.413% * 0.2773% (0.53 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 3543 (0.74, 3.15, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.424, support = 1.13, residual support = 1.98: QD1 ILE 68 - HB3 HIS+ 98 7.47 +/- 2.30 22.230% * 43.8810% (0.50 1.04 2.28) = 43.125% kept HG3 LYS+ 66 - HB3 HIS+ 98 11.06 +/- 4.91 17.429% * 39.3186% (0.60 0.78 0.63) = 30.297% kept HG12 ILE 100 - HB3 HIS+ 98 5.24 +/- 1.86 39.104% * 15.1154% (0.10 1.70 3.08) = 26.131% kept QG2 VAL 40 - HB3 HIS+ 98 11.49 +/- 3.25 8.263% * 0.6142% (0.36 0.02 0.02) = 0.224% kept HG LEU 74 - HB3 HIS+ 98 12.23 +/- 3.47 7.969% * 0.4540% (0.27 0.02 0.02) = 0.160% kept HG3 LYS+ 44 - HB3 HIS+ 98 15.69 +/- 2.75 1.966% * 0.4163% (0.25 0.02 0.02) = 0.036% QG2 ILE 48 - HB3 HIS+ 98 13.23 +/- 2.59 3.039% * 0.2004% (0.12 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3544 (4.92, 3.15, 31.92 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 3.54, residual support = 31.2: O HA HIS+ 98 - HB3 HIS+ 98 2.76 +/- 0.15 95.096% * 99.8237% (0.56 10.0 3.54 31.23) = 99.995% kept HA ALA 33 - HB3 HIS+ 98 10.60 +/- 3.00 3.621% * 0.0881% (0.50 1.0 0.02 0.02) = 0.003% HA GLN 102 - HB3 HIS+ 98 11.97 +/- 0.93 1.283% * 0.0881% (0.50 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3545 (8.31, 3.15, 31.92 ppm): 5 chemical-shift based assignments, quality = 0.591, support = 4.46, residual support = 21.9: HN VAL 99 - HB3 HIS+ 98 3.64 +/- 0.65 90.594% * 99.0752% (0.59 4.47 21.90) = 99.976% kept HN ASP- 28 - HB3 HIS+ 98 11.59 +/- 2.80 5.182% * 0.2007% (0.27 0.02 0.02) = 0.012% HN ALA 91 - HB3 HIS+ 98 16.40 +/- 2.72 1.494% * 0.4015% (0.53 0.02 0.02) = 0.007% HN ASN 76 - HB3 HIS+ 98 16.42 +/- 3.08 1.640% * 0.2535% (0.34 0.02 0.02) = 0.005% HN ASN 89 - HB3 HIS+ 98 17.77 +/- 2.81 1.090% * 0.0691% (0.09 0.02 0.02) = 0.001% 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 = 3.57, residual support = 31.2: O HN HIS+ 98 - HB3 HIS+ 98 2.80 +/- 0.64 100.000% *100.0000% (0.46 10.0 3.57 31.23) = 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): 3 chemical-shift based assignments, quality = 0.653, support = 3.49, residual support = 31.2: O HA HIS+ 98 - HB2 HIS+ 98 2.76 +/- 0.26 94.249% * 99.8237% (0.65 10.0 3.49 31.23) = 99.995% kept HA ALA 33 - HB2 HIS+ 98 10.18 +/- 2.60 4.438% * 0.0881% (0.58 1.0 0.02 0.02) = 0.004% HA GLN 102 - HB2 HIS+ 98 11.97 +/- 0.72 1.313% * 0.0881% (0.58 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3548 (8.31, 2.91, 31.92 ppm): 5 chemical-shift based assignments, quality = 0.684, support = 4.7, residual support = 21.9: HN VAL 99 - HB2 HIS+ 98 3.58 +/- 0.91 87.708% * 99.1207% (0.68 4.70 21.90) = 99.970% kept HN ASP- 28 - HB2 HIS+ 98 11.40 +/- 2.97 7.708% * 0.1908% (0.31 0.02 0.02) = 0.017% HN ALA 91 - HB2 HIS+ 98 16.38 +/- 2.80 1.609% * 0.3818% (0.62 0.02 0.02) = 0.007% HN ASN 76 - HB2 HIS+ 98 16.35 +/- 3.03 1.692% * 0.2410% (0.39 0.02 0.02) = 0.005% HN ASN 89 - HB2 HIS+ 98 17.67 +/- 2.82 1.284% * 0.0657% (0.11 0.02 0.02) = 0.001% 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 = 0.69, support = 3.41, residual support = 31.2: O HN HIS+ 98 - HB2 HIS+ 98 2.81 +/- 0.53 94.475% * 99.9777% (0.69 10.0 3.41 31.23) = 99.999% kept HN ALA 70 - HB2 HIS+ 98 12.44 +/- 3.34 5.525% * 0.0223% (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 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): 10 chemical-shift based assignments, quality = 0.136, support = 3.99, residual support = 66.7: O HA TRP 51 - HB2 TRP 51 2.57 +/- 0.25 71.809% * 97.1488% (0.14 10.0 4.00 66.80) = 99.882% kept HA LYS+ 60 - HB2 TRP 51 12.52 +/- 2.95 11.055% * 0.2487% (0.35 1.0 0.02 0.02) = 0.039% HA1 GLY 26 - HB2 TRP 51 10.13 +/- 2.71 2.365% * 0.5535% (0.78 1.0 0.02 0.02) = 0.019% HA2 GLY 26 - HB2 TRP 51 9.73 +/- 2.44 2.669% * 0.4812% (0.68 1.0 0.02 0.02) = 0.018% HA SER 88 - HB2 TRP 51 19.70 +/- 7.30 4.460% * 0.2281% (0.32 1.0 0.02 0.02) = 0.015% HA ASN 57 - HB2 TRP 51 11.54 +/- 3.19 4.610% * 0.1892% (0.27 1.0 0.02 0.02) = 0.012% HB THR 61 - HB2 TRP 51 13.79 +/- 3.77 2.416% * 0.3365% (0.47 1.0 0.02 0.02) = 0.012% HA VAL 94 - HB2 TRP 51 22.30 +/- 3.99 0.309% * 0.2919% (0.41 1.0 0.02 0.02) = 0.001% HA THR 38 - HB2 TRP 51 20.19 +/- 2.24 0.170% * 0.3141% (0.44 1.0 0.02 0.02) = 0.001% HA ALA 37 - HB2 TRP 51 22.18 +/- 2.61 0.138% * 0.2082% (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 = 3.91, residual support = 66.8: O HE3 TRP 51 - HB2 TRP 51 3.74 +/- 0.26 98.807% * 99.9722% (0.70 10.0 3.91 66.80) = 100.000% kept HN ASP- 82 - HB2 TRP 51 21.56 +/- 4.19 1.193% * 0.0278% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3554 (7.51, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3555 (4.37, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3556 (8.23, 2.24, 29.25 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.17, residual support = 7.38: HN SER 49 - HB2 GLU- 50 4.47 +/- 0.67 44.561% * 42.4186% (0.53 2.18 6.37) = 54.312% kept HN GLU- 45 - HB2 GLU- 50 6.35 +/- 2.54 28.259% * 55.9468% (0.35 4.38 8.63) = 45.428% kept HN GLY 58 - HB2 GLU- 50 12.51 +/- 2.87 9.864% * 0.3376% (0.46 0.02 0.02) = 0.096% HN VAL 105 - HB2 GLU- 50 16.04 +/- 5.60 9.092% * 0.3521% (0.48 0.02 0.02) = 0.092% HN LEU 67 - HB2 GLU- 50 11.00 +/- 2.57 4.719% * 0.2896% (0.40 0.02 0.02) = 0.039% HN VAL 94 - HB2 GLU- 50 17.67 +/- 3.26 1.840% * 0.3657% (0.50 0.02 0.02) = 0.019% HN LYS+ 81 - HB2 GLU- 50 18.88 +/- 3.44 1.666% * 0.2896% (0.40 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3557 (7.79, 2.24, 29.25 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 1.82, residual support = 3.16: HN THR 46 - HB2 GLU- 50 5.23 +/- 2.45 53.856% * 76.3286% (0.55 1.96 3.50) = 90.242% kept HN VAL 87 - HB2 GLU- 50 14.82 +/- 7.04 19.153% * 22.6410% (0.56 0.57 0.02) = 9.520% kept HN LYS+ 55 - HB2 GLU- 50 8.56 +/- 1.88 24.034% * 0.3698% (0.26 0.02 0.02) = 0.195% kept HN ALA 93 - HB2 GLU- 50 18.69 +/- 3.58 2.956% * 0.6605% (0.46 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 3558 (7.79, 2.04, 29.25 ppm): 8 chemical-shift based assignments, quality = 0.816, support = 3.31, residual support = 16.0: HN THR 46 - HB3 GLU- 45 3.78 +/- 0.69 35.562% * 46.2691% (0.83 3.49 16.39) = 49.408% kept HN THR 46 - HB2 GLU- 45 3.70 +/- 0.63 37.826% * 42.3000% (0.81 3.27 16.39) = 48.046% kept HN LYS+ 55 - HB3 GLU- 45 10.26 +/- 2.90 12.133% * 4.7177% (0.40 0.75 0.02) = 1.719% kept HN VAL 87 - HB3 GLU- 45 13.86 +/- 6.30 6.228% * 2.0485% (0.85 0.15 0.10) = 0.383% kept HN LYS+ 55 - HB2 GLU- 45 10.31 +/- 2.60 3.465% * 2.2906% (0.39 0.37 0.02) = 0.238% kept HN VAL 87 - HB2 GLU- 45 14.04 +/- 6.08 3.385% * 1.9304% (0.83 0.15 0.10) = 0.196% kept HN ALA 93 - HB3 GLU- 45 16.57 +/- 3.65 0.707% * 0.2247% (0.71 0.02 0.02) = 0.005% HN ALA 93 - HB2 GLU- 45 16.89 +/- 3.60 0.694% * 0.2189% (0.69 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3559 (4.23, 2.04, 29.25 ppm): 18 chemical-shift based assignments, quality = 0.831, support = 3.2, residual support = 10.7: T HA SER 49 - HB3 GLU- 45 6.56 +/- 2.57 12.866% * 41.3481% (0.88 10.00 3.19 11.30) = 50.111% kept T HA SER 49 - HB2 GLU- 45 6.75 +/- 2.92 8.626% * 40.2768% (0.86 10.00 3.58 11.30) = 32.725% kept HB3 SER 49 - HB2 GLU- 45 6.92 +/- 3.26 13.790% * 4.0437% (0.59 1.00 2.92 11.30) = 5.253% kept HB3 SER 49 - HB3 GLU- 45 6.58 +/- 2.85 9.384% * 4.5674% (0.61 1.00 3.21 11.30) = 4.037% kept HA ALA 42 - HB2 GLU- 45 6.12 +/- 2.00 13.331% * 3.1897% (0.66 1.00 2.07 4.36) = 4.005% kept HA ALA 42 - HB3 GLU- 45 6.50 +/- 1.84 8.406% * 3.5406% (0.67 1.00 2.24 4.36) = 2.803% kept HA GLU- 54 - HB3 GLU- 45 11.72 +/- 2.79 5.279% * 1.5506% (0.88 1.00 0.75 0.02) = 0.771% kept HA GLU- 54 - HB2 GLU- 45 11.70 +/- 2.54 2.735% * 0.7534% (0.86 1.00 0.37 0.02) = 0.194% kept T HA PRO 59 - HB2 GLU- 45 14.10 +/- 2.70 1.563% * 0.2773% (0.59 10.00 0.02 0.02) = 0.041% T HA PRO 59 - HB3 GLU- 45 13.70 +/- 2.69 1.402% * 0.2847% (0.61 10.00 0.02 0.02) = 0.038% HA GLU- 75 - HB3 GLU- 45 13.91 +/- 5.61 8.623% * 0.0056% (0.12 1.00 0.02 0.02) = 0.005% HA GLU- 56 - HB2 GLU- 45 11.48 +/- 3.68 3.418% * 0.0112% (0.24 1.00 0.02 0.44) = 0.004% HA GLU- 56 - HB3 GLU- 45 11.38 +/- 3.53 3.173% * 0.0115% (0.25 1.00 0.02 0.44) = 0.003% HA GLU- 18 - HB3 GLU- 45 13.36 +/- 2.74 0.853% * 0.0411% (0.87 1.00 0.02 0.02) = 0.003% HA GLU- 18 - HB2 GLU- 45 13.56 +/- 2.52 0.850% * 0.0400% (0.85 1.00 0.02 0.02) = 0.003% HA GLU- 75 - HB2 GLU- 45 14.51 +/- 5.32 5.224% * 0.0055% (0.12 1.00 0.02 0.02) = 0.003% HA LYS+ 108 - HB3 GLU- 45 22.35 +/- 5.98 0.240% * 0.0268% (0.57 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB2 GLU- 45 22.27 +/- 5.92 0.239% * 0.0261% (0.56 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3560 (3.85, 2.04, 29.25 ppm): 10 chemical-shift based assignments, quality = 0.719, support = 1.36, residual support = 1.1: HB3 SER 77 - HB3 GLU- 45 14.03 +/- 7.51 19.288% * 21.6207% (0.71 1.00 1.35 1.02) = 28.852% kept HB3 SER 88 - HB2 GLU- 45 12.84 +/- 6.89 13.902% * 26.7030% (0.72 1.00 1.65 1.31) = 25.683% kept HB3 SER 88 - HB3 GLU- 45 12.65 +/- 7.08 16.266% * 18.1255% (0.74 1.00 1.09 1.31) = 20.398% kept HB3 SER 77 - HB2 GLU- 45 14.67 +/- 7.26 11.772% * 24.8410% (0.69 1.00 1.60 1.02) = 20.232% kept T HD3 PRO 86 - HB3 GLU- 45 13.21 +/- 5.42 8.125% * 3.9549% (0.87 10.00 0.02 0.02) = 2.223% kept T HD3 PRO 86 - HB2 GLU- 45 13.44 +/- 5.22 7.957% * 3.8524% (0.85 10.00 0.02 0.02) = 2.121% kept HB2 SER 85 - HB3 GLU- 45 12.29 +/- 5.90 10.644% * 0.3683% (0.81 1.00 0.02 0.02) = 0.271% kept HB2 SER 85 - HB2 GLU- 45 12.62 +/- 5.74 7.782% * 0.3588% (0.79 1.00 0.02 0.02) = 0.193% kept HA2 GLY 92 - HB3 GLU- 45 17.24 +/- 4.52 2.200% * 0.0888% (0.20 1.00 0.02 0.02) = 0.014% HA2 GLY 92 - HB2 GLU- 45 17.62 +/- 4.47 2.063% * 0.0865% (0.19 1.00 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 7 structures by 0.96 A, kept. Peak 3561 (4.24, 2.24, 29.25 ppm): 14 chemical-shift based assignments, quality = 0.355, support = 2.04, residual support = 5.91: HA SER 49 - HB2 GLU- 50 4.69 +/- 0.48 28.490% * 52.7326% (0.42 2.24 6.37) = 72.587% kept HB3 SER 49 - HB2 GLU- 50 5.06 +/- 0.97 24.795% * 16.4803% (0.16 1.83 6.37) = 19.743% kept HA GLU- 56 - HB2 GLU- 50 10.54 +/- 3.03 5.610% * 12.0365% (0.40 0.54 0.84) = 3.263% kept HA PRO 52 - HB2 GLU- 50 7.42 +/- 0.88 9.396% * 4.5605% (0.08 1.04 0.10) = 2.070% kept HA SER 85 - HB2 GLU- 50 14.02 +/- 5.83 3.827% * 6.0747% (0.08 1.38 0.12) = 1.123% kept HA GLU- 54 - HB2 GLU- 50 10.24 +/- 1.89 4.370% * 2.8843% (0.46 0.11 0.02) = 0.609% kept HA ARG+ 84 - HB2 GLU- 50 14.91 +/- 4.68 2.139% * 2.7925% (0.11 0.43 0.02) = 0.289% kept HA PRO 59 - HB2 GLU- 50 13.03 +/- 2.95 4.678% * 0.6431% (0.57 0.02 0.02) = 0.145% kept HA ALA 42 - HB2 GLU- 50 10.42 +/- 2.61 4.929% * 0.2213% (0.20 0.02 0.02) = 0.053% HA LYS+ 108 - HB2 GLU- 50 21.05 +/- 6.86 1.016% * 0.6360% (0.56 0.02 0.02) = 0.031% HA GLU- 18 - HB2 GLU- 50 14.58 +/- 2.41 1.197% * 0.4457% (0.40 0.02 0.02) = 0.026% HA VAL 65 - HB2 GLU- 50 12.30 +/- 3.55 4.221% * 0.1136% (0.10 0.02 0.02) = 0.023% HA GLU- 75 - HB2 GLU- 50 15.19 +/- 3.70 1.640% * 0.2909% (0.26 0.02 0.02) = 0.023% HD3 PRO 59 - HB2 GLU- 50 12.69 +/- 2.86 3.691% * 0.0878% (0.08 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3562 (3.86, 2.24, 29.25 ppm): 5 chemical-shift based assignments, quality = 0.494, support = 0.457, residual support = 0.0971: HB2 SER 85 - HB2 GLU- 50 13.38 +/- 6.30 17.869% * 33.9062% (0.55 0.55 0.12) = 32.012% kept HD3 PRO 86 - HB2 GLU- 50 14.16 +/- 6.61 16.222% * 31.4799% (0.40 0.70 0.15) = 26.981% kept HB3 SER 88 - HB2 GLU- 50 14.37 +/- 6.96 22.435% * 17.8670% (0.57 0.27 0.02) = 21.180% kept HB3 SER 77 - HB2 GLU- 50 15.69 +/- 5.71 25.857% * 9.7338% (0.57 0.15 0.02) = 13.299% kept HD2 PRO 86 - HB2 GLU- 50 14.29 +/- 6.72 17.617% * 7.0131% (0.24 0.26 0.15) = 6.528% kept Distance limit 5.50 A violated in 13 structures by 2.13 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 3563 (8.57, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.351, support = 3.23, residual support = 14.6: HN THR 39 - HB THR 38 4.09 +/- 0.32 81.854% * 97.8258% (0.35 3.23 14.60) = 99.830% kept HN VAL 73 - HB THR 38 14.59 +/- 3.77 10.149% * 0.6993% (0.41 0.02 0.02) = 0.088% HN LYS+ 20 - HB THR 38 11.04 +/- 2.54 6.873% * 0.8463% (0.11 0.09 0.02) = 0.073% HN VAL 80 - HB THR 38 20.88 +/- 4.13 1.124% * 0.6286% (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 = 0.724, support = 1.74, residual support = 6.8: QG2 VAL 94 - HB THR 96 4.57 +/- 1.08 30.176% * 29.3059% (0.71 1.70 11.34) = 44.029% kept QD1 ILE 19 - HB THR 96 6.22 +/- 2.10 19.797% * 35.0318% (0.76 1.91 3.39) = 34.528% kept HG12 ILE 19 - HB THR 96 7.30 +/- 2.38 12.700% * 28.8267% (0.69 1.74 3.39) = 18.227% kept HG LEU 67 - HB THR 96 11.68 +/- 4.27 10.132% * 5.8229% (0.76 0.32 0.48) = 2.937% kept HG2 PRO 59 - HB THR 96 20.39 +/- 6.68 9.349% * 0.3556% (0.74 0.02 0.02) = 0.166% kept HG LEU 74 - HB THR 96 11.28 +/- 3.66 9.708% * 0.0883% (0.18 0.02 0.02) = 0.043% QG1 VAL 62 - HB THR 96 16.07 +/- 5.39 4.233% * 0.1353% (0.28 0.02 0.02) = 0.029% QG2 ILE 101 - HB THR 96 12.31 +/- 2.68 2.167% * 0.2405% (0.50 0.02 0.02) = 0.026% QG2 ILE 48 - HB THR 96 13.17 +/- 2.87 1.739% * 0.1930% (0.40 0.02 0.02) = 0.017% Distance limit 5.07 A violated in 0 structures by 0.01 A, kept. Peak 3565 (2.73, 1.38, 29.95 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 2.23, residual support = 28.8: O HE3 LYS+ 20 - HD3 LYS+ 20 2.72 +/- 0.29 93.900% * 90.2006% (0.65 10.0 2.24 28.84) = 99.299% kept HB3 PHE 21 - HD3 LYS+ 20 7.65 +/- 1.16 6.100% * 9.7994% (0.81 1.0 1.76 16.37) = 0.701% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3567 (2.74, 1.41, 29.99 ppm): 2 chemical-shift based assignments, quality = 0.794, support = 2.23, residual support = 28.8: O HE3 LYS+ 20 - HD3 LYS+ 20 2.72 +/- 0.29 93.900% * 92.8666% (0.79 10.0 2.24 28.84) = 99.503% kept HB3 PHE 21 - HD3 LYS+ 20 7.65 +/- 1.16 6.100% * 7.1334% (0.70 1.0 1.76 16.37) = 0.497% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3568 (9.53, 1.94, 32.81 ppm): 2 chemical-shift based assignments, quality = 0.186, support = 2.18, residual support = 3.59: HE1 TRP 51 - HB3 LYS+ 55 7.95 +/- 2.80 91.118% * 99.1672% (0.19 2.18 3.60) = 99.918% kept HE1 TRP 51 - HB3 PRO 35 22.98 +/- 2.64 8.882% * 0.8328% (0.17 0.02 0.02) = 0.082% Distance limit 5.50 A violated in 12 structures by 2.65 A, kept. Not enough quality. Peak unassigned. Peak 3569 (9.53, 1.78, 32.81 ppm): 2 chemical-shift based assignments, quality = 0.158, support = 0.325, residual support = 0.274: HE1 TRP 51 - HB3 LYS+ 63 15.31 +/- 4.93 33.326% * 79.6137% (0.21 0.31 0.29) = 66.124% kept HE1 TRP 51 - HB3 LYS+ 44 10.96 +/- 4.22 66.674% * 20.3863% (0.05 0.35 0.24) = 33.876% kept Distance limit 5.50 A violated in 14 structures by 4.43 A, kept. Not enough quality. Peak unassigned. Peak 3570 (7.41, 1.79, 32.50 ppm): 2 chemical-shift based assignments, quality = 0.36, support = 3.14, residual support = 18.6: HN GLU- 64 - HB3 LYS+ 63 3.42 +/- 0.87 70.979% * 73.7258% (0.36 3.44 20.30) = 87.282% kept HN THR 61 - HB3 LYS+ 63 5.55 +/- 1.57 29.021% * 26.2742% (0.38 1.14 7.20) = 12.718% kept 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): 32 chemical-shift based assignments, quality = 0.172, support = 2.9, residual support = 6.85: O HN VAL 105 - HB2 PRO 104 3.88 +/- 0.66 27.683% * 64.9258% (0.15 10.0 3.10 7.76) = 86.832% kept HN GLY 58 - HB2 PRO 104 15.75 +/-10.34 10.361% * 11.8182% (0.36 1.0 1.50 0.68) = 5.916% kept HN THR 106 - HB2 PRO 104 6.56 +/- 0.76 7.044% * 9.8154% (0.16 1.0 2.77 2.04) = 3.340% kept HN GLY 58 - HB3 PRO 59 6.40 +/- 0.67 7.600% * 5.3978% (0.37 1.0 0.67 0.02) = 1.982% kept HN GLY 58 - HB2 PRO 59 6.64 +/- 0.70 6.389% * 5.7820% (0.40 1.0 0.67 0.02) = 1.785% kept HN SER 49 - HB2 PRO 59 12.27 +/- 3.36 2.134% * 0.1635% (0.38 1.0 0.02 0.02) = 0.017% HN LEU 67 - HB2 PRO 59 11.67 +/- 2.72 1.985% * 0.1713% (0.40 1.0 0.02 0.02) = 0.016% HN SER 49 - HB3 PRO 59 13.12 +/- 3.33 2.149% * 0.1526% (0.35 1.0 0.02 0.02) = 0.016% HN LEU 67 - HB3 PRO 59 12.47 +/- 2.85 2.033% * 0.1599% (0.37 1.0 0.02 0.02) = 0.016% HN SER 49 - HB2 PRO 104 16.83 +/- 5.16 1.370% * 0.1494% (0.35 1.0 0.02 0.02) = 0.010% HN VAL 105 - HB3 PRO 59 17.91 +/- 8.69 2.947% * 0.0663% (0.15 1.0 0.02 0.02) = 0.009% HN GLY 58 - HB3 LYS+ 63 10.36 +/- 3.26 4.509% * 0.0371% (0.09 1.0 0.02 0.02) = 0.008% HN VAL 105 - HB2 PRO 59 17.60 +/- 8.09 1.833% * 0.0710% (0.16 1.0 0.02 0.02) = 0.006% HN VAL 94 - HB3 LYS+ 63 19.28 +/- 6.14 6.119% * 0.0167% (0.04 1.0 0.02 0.02) = 0.005% HN LEU 67 - HB2 PRO 104 16.02 +/- 4.16 0.615% * 0.1565% (0.36 1.0 0.02 0.02) = 0.005% HN LYS+ 81 - HB2 PRO 104 20.93 +/- 8.11 0.573% * 0.1565% (0.36 1.0 0.02 0.02) = 0.004% HN LYS+ 81 - HB2 PRO 59 19.43 +/- 5.33 0.478% * 0.1713% (0.40 1.0 0.02 0.02) = 0.004% HN LEU 67 - HB3 LYS+ 63 10.41 +/- 1.68 2.129% * 0.0368% (0.09 1.0 0.02 0.02) = 0.004% HN LYS+ 81 - HB3 PRO 59 20.00 +/- 5.50 0.385% * 0.1599% (0.37 1.0 0.02 0.02) = 0.003% HN VAL 94 - HB2 PRO 59 20.25 +/- 5.68 0.744% * 0.0775% (0.18 1.0 0.02 0.02) = 0.003% HN THR 106 - HB3 PRO 59 20.62 +/- 8.70 0.749% * 0.0723% (0.17 1.0 0.02 0.02) = 0.003% HN THR 106 - HB2 PRO 59 20.42 +/- 8.04 0.628% * 0.0775% (0.18 1.0 0.02 0.02) = 0.002% HN SER 49 - HB3 LYS+ 63 13.35 +/- 4.81 1.337% * 0.0352% (0.08 1.0 0.02 0.02) = 0.002% HN VAL 94 - HB3 PRO 59 20.87 +/- 5.86 0.609% * 0.0723% (0.17 1.0 0.02 0.02) = 0.002% HN GLU- 45 - HB2 PRO 59 14.07 +/- 2.48 1.071% * 0.0385% (0.09 1.0 0.02 0.02) = 0.002% HN GLU- 45 - HB3 PRO 59 14.98 +/- 2.63 1.128% * 0.0359% (0.08 1.0 0.02 0.02) = 0.002% HN VAL 94 - HB2 PRO 104 22.03 +/- 4.56 0.511% * 0.0708% (0.16 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HB3 LYS+ 63 20.22 +/- 6.39 0.667% * 0.0368% (0.09 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 LYS+ 63 17.67 +/- 6.89 1.449% * 0.0153% (0.04 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB2 PRO 104 17.83 +/- 3.50 0.421% * 0.0352% (0.08 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 LYS+ 63 20.28 +/- 6.98 0.787% * 0.0167% (0.04 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB3 LYS+ 63 14.44 +/- 3.65 1.566% * 0.0083% (0.02 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3573 (8.42, 1.82, 32.48 ppm): 12 chemical-shift based assignments, quality = 0.187, support = 0.34, residual support = 0.175: HN ARG+ 53 - HB3 LYS+ 63 13.00 +/- 4.85 13.484% * 21.3065% (0.21 0.33 0.02) = 27.169% kept HN ARG+ 53 - HB2 PRO 59 11.37 +/- 1.92 10.713% * 20.6395% (0.25 0.27 0.02) = 20.910% kept HN GLU- 75 - HB2 PRO 104 16.56 +/- 6.91 10.395% * 19.3956% (0.13 0.51 0.83) = 19.066% kept HN ARG+ 53 - HB3 PRO 59 12.06 +/- 1.90 8.300% * 18.4964% (0.20 0.30 0.02) = 14.518% kept HN ARG+ 53 - HB2 PRO 104 16.46 +/- 7.23 11.959% * 9.9666% (0.12 0.27 0.02) = 11.272% kept HN LEU 74 - HB2 PRO 104 16.70 +/- 6.36 7.888% * 4.9935% (0.03 0.53 0.02) = 3.725% kept HN GLU- 75 - HB2 PRO 59 15.67 +/- 5.55 8.134% * 1.5811% (0.26 0.02 0.02) = 1.216% kept HN GLU- 75 - HB3 LYS+ 63 15.67 +/- 5.00 6.544% * 1.3316% (0.22 0.02 0.02) = 0.824% kept HN GLU- 75 - HB3 PRO 59 16.35 +/- 5.57 6.511% * 1.2547% (0.21 0.02 0.02) = 0.772% kept HN LEU 74 - HB2 PRO 59 15.78 +/- 4.93 6.006% * 0.3925% (0.07 0.02 0.02) = 0.223% kept HN LEU 74 - HB3 LYS+ 63 15.69 +/- 4.13 4.920% * 0.3306% (0.06 0.02 0.02) = 0.154% kept HN LEU 74 - HB3 PRO 59 16.49 +/- 5.05 5.147% * 0.3115% (0.05 0.02 0.02) = 0.152% kept Distance limit 5.50 A violated in 10 structures by 1.56 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): 10 chemical-shift based assignments, quality = 0.316, support = 1.41, residual support = 2.02: HA ASP- 36 - HB3 PRO 35 4.93 +/- 0.44 53.684% * 23.4965% (0.12 1.93 3.72) = 49.728% kept HA THR 61 - HB3 LYS+ 55 8.77 +/- 2.61 21.600% * 48.9462% (0.57 0.87 0.34) = 41.679% kept HA LYS+ 20 - HB3 LYS+ 55 12.97 +/- 3.98 12.653% * 15.5461% (0.14 1.12 0.35) = 7.754% kept HA ASN 89 - HB3 LYS+ 55 20.56 +/- 6.32 1.779% * 8.5997% (0.64 0.14 0.02) = 0.603% kept HA TYR 83 - HB3 LYS+ 55 18.59 +/- 4.19 1.980% * 1.3515% (0.69 0.02 0.02) = 0.106% kept HA ASP- 36 - HB3 LYS+ 55 22.57 +/- 5.06 2.224% * 0.7368% (0.38 0.02 0.02) = 0.065% HA ASN 89 - HB3 PRO 35 21.00 +/- 4.60 1.487% * 0.4148% (0.21 0.02 0.02) = 0.024% HA TYR 83 - HB3 PRO 35 20.72 +/- 3.57 1.139% * 0.4464% (0.23 0.02 0.02) = 0.020% HA THR 61 - HB3 PRO 35 23.22 +/- 3.95 0.856% * 0.3704% (0.19 0.02 0.02) = 0.013% HA LYS+ 20 - HB3 PRO 35 14.48 +/- 1.63 2.598% * 0.0915% (0.05 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3576 (3.85, 1.95, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.588, support = 0.02, residual support = 0.02: HB3 SER 77 - HB3 LYS+ 55 17.35 +/- 7.69 16.636% * 15.4482% (0.65 0.02 0.02) = 24.646% kept HB3 SER 88 - HB3 LYS+ 55 18.72 +/- 7.00 14.007% * 15.9718% (0.67 0.02 0.02) = 21.454% kept HB2 SER 85 - HB3 LYS+ 55 17.90 +/- 5.85 11.373% * 17.1871% (0.72 0.02 0.02) = 18.745% kept HD3 PRO 86 - HB3 LYS+ 55 18.79 +/- 5.66 8.568% * 17.1871% (0.72 0.02 0.02) = 14.122% kept HB3 SER 88 - HB3 PRO 35 19.90 +/- 5.35 9.958% * 6.3162% (0.26 0.02 0.02) = 6.032% kept HB3 SER 77 - HB3 PRO 35 21.36 +/- 4.59 7.470% * 6.1091% (0.26 0.02 0.02) = 4.376% kept HB2 SER 85 - HB3 PRO 35 20.70 +/- 3.84 4.970% * 6.7968% (0.28 0.02 0.02) = 3.239% kept HD3 PRO 86 - HB3 PRO 35 21.79 +/- 4.60 4.318% * 6.7968% (0.28 0.02 0.02) = 2.814% kept HD2 PRO 86 - HB3 LYS+ 55 19.06 +/- 5.86 8.682% * 2.7479% (0.12 0.02 0.02) = 2.288% kept HA2 GLY 92 - HB3 LYS+ 55 22.90 +/- 4.75 3.814% * 3.1189% (0.13 0.02 0.02) = 1.141% kept HA2 GLY 92 - HB3 PRO 35 21.41 +/- 2.51 5.680% * 1.2334% (0.05 0.02 0.02) = 0.672% kept HD2 PRO 86 - HB3 PRO 35 21.65 +/- 4.66 4.524% * 1.0867% (0.05 0.02 0.02) = 0.471% kept Distance limit 5.50 A violated in 18 structures by 4.26 A, eliminated. Peak unassigned. Peak 3577 (8.27, 2.26, 32.16 ppm): 5 chemical-shift based assignments, quality = 0.167, support = 0.455, residual support = 0.356: HN ASN 89 - HB2 PRO 86 7.57 +/- 1.76 49.252% * 78.5975% (0.18 0.47 0.39) = 90.545% kept HN ALA 91 - HB2 PRO 86 10.98 +/- 2.84 21.299% * 16.9034% (0.05 0.36 0.02) = 8.421% kept HN ASP- 28 - HB2 PRO 86 18.74 +/- 6.16 11.316% * 2.4587% (0.13 0.02 0.02) = 0.651% kept HN THR 106 - HB2 PRO 86 24.68 +/- 8.59 6.928% * 1.5180% (0.08 0.02 0.02) = 0.246% kept HN VAL 99 - HB2 PRO 86 20.06 +/- 6.03 11.204% * 0.5224% (0.03 0.02 0.02) = 0.137% kept Distance limit 5.50 A violated in 11 structures by 1.84 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): 5 chemical-shift based assignments, quality = 0.0799, support = 0.02, residual support = 0.02: T HB2 GLU- 45 - HB VAL 62 14.10 +/- 4.91 17.249% * 51.6638% (0.04 10.00 0.02 0.02) = 49.582% kept HB3 GLU- 75 - HB VAL 62 15.74 +/- 6.91 19.991% * 17.2701% (0.14 1.00 0.02 0.02) = 19.209% kept HG3 ARG+ 53 - HB VAL 62 15.21 +/- 4.82 16.798% * 17.1530% (0.14 1.00 0.02 0.02) = 16.031% kept HB2 LEU 43 - HB VAL 62 14.74 +/- 4.46 14.659% * 9.7762% (0.08 1.00 0.02 0.02) = 7.974% kept HB VAL 65 - HB VAL 62 9.64 +/- 2.12 31.303% * 4.1369% (0.03 1.00 0.02 0.02) = 7.205% kept Distance limit 3.85 A violated in 18 structures by 4.36 A, eliminated. Peak unassigned. Peak 3581 (0.96, 2.06, 32.18 ppm): 7 chemical-shift based assignments, quality = 0.0874, support = 3.53, residual support = 45.6: O QG2 VAL 62 - HB VAL 62 2.12 +/- 0.01 77.041% * 85.9236% (0.09 10.0 3.57 46.02) = 97.344% kept HG3 LYS+ 63 - HB VAL 62 5.81 +/- 1.63 14.569% * 11.7969% (0.12 1.0 2.03 33.49) = 2.527% kept HG12 ILE 68 - HB VAL 62 15.27 +/- 4.24 4.173% * 2.0298% (0.10 1.0 0.41 0.02) = 0.125% kept HG12 ILE 29 - HB VAL 62 17.03 +/- 4.99 1.637% * 0.0798% (0.08 1.0 0.02 0.02) = 0.002% QG2 ILE 29 - HB VAL 62 13.59 +/- 3.89 1.086% * 0.0982% (0.10 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HB VAL 62 15.70 +/- 4.63 0.818% * 0.0338% (0.03 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 62 16.62 +/- 5.71 0.675% * 0.0378% (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 3582 (0.75, 2.06, 32.18 ppm): 6 chemical-shift based assignments, quality = 0.112, support = 0.313, residual support = 0.22: HG3 LYS+ 66 - HB VAL 62 10.94 +/- 3.48 28.481% * 69.3414% (0.12 0.35 0.27) = 79.363% kept QD1 ILE 68 - HB VAL 62 12.79 +/- 3.52 18.050% * 22.3411% (0.07 0.20 0.02) = 16.205% kept HG3 LYS+ 44 - HB VAL 62 15.68 +/- 5.41 15.217% * 3.9383% (0.12 0.02 0.02) = 2.408% kept HG12 ILE 100 - HB VAL 62 16.81 +/- 5.28 8.624% * 2.3940% (0.07 0.02 0.02) = 0.830% kept QG2 VAL 40 - HB VAL 62 15.55 +/- 5.12 15.461% * 1.2264% (0.04 0.02 0.02) = 0.762% kept HG LEU 74 - HB VAL 62 15.09 +/- 5.69 14.166% * 0.7589% (0.02 0.02 0.02) = 0.432% kept Distance limit 5.50 A violated in 12 structures by 3.07 A, kept. Not enough quality. Peak unassigned. Peak 3583 (1.19, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3584 (0.72, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3585 (0.55, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3586 (0.55, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3587 (0.36, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3588 (0.36, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3589 (1.19, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3590 (1.63, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3591 (1.63, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3592 (1.44, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3593 (4.27, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3594 (1.46, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3595 (4.29, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3596 (4.59, 1.71, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3597 (1.45, 1.70, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3598 (3.61, 2.18, 32.19 ppm): 2 chemical-shift based assignments, quality = 0.221, support = 3.74, residual support = 25.3: O HD2 PRO 104 - HB3 PRO 104 3.89 +/- 0.18 97.038% * 99.9445% (0.22 10.0 3.74 25.30) = 99.998% kept HD2 PRO 31 - HB3 PRO 104 16.96 +/- 3.89 2.962% * 0.0555% (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): 6 chemical-shift based assignments, quality = 0.524, support = 3.85, residual support = 25.3: O HD3 PRO 104 - HB2 PRO 104 3.84 +/- 0.27 64.857% * 99.6818% (0.52 10.0 3.85 25.30) = 99.975% kept HB3 SER 27 - HB VAL 73 16.50 +/- 5.14 12.848% * 0.0512% (0.27 1.0 0.02 0.02) = 0.010% HB3 SER 27 - HB2 PRO 104 18.32 +/- 5.84 3.480% * 0.1745% (0.92 1.0 0.02 0.02) = 0.009% HA LEU 43 - HB VAL 73 10.62 +/- 3.72 14.785% * 0.0144% (0.08 1.0 0.02 0.02) = 0.003% HD3 PRO 104 - HB VAL 73 16.51 +/- 5.91 3.201% * 0.0292% (0.15 1.0 0.02 0.02) = 0.001% HA LEU 43 - HB2 PRO 104 17.38 +/- 2.52 0.828% * 0.0490% (0.26 1.0 0.02 0.02) = 0.001% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3607 (1.96, 2.32, 32.25 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 0.02, residual support = 0.02: HG3 PRO 31 - HB3 PRO 86 16.44 +/- 4.75 12.152% * 19.8136% (0.78 0.02 0.02) = 24.044% kept HB2 GLU- 75 - HB3 PRO 86 17.19 +/- 3.41 10.926% * 14.7764% (0.58 0.02 0.02) = 16.122% kept HB3 LYS+ 55 - HB3 PRO 86 20.70 +/- 6.08 7.807% * 19.0790% (0.75 0.02 0.02) = 14.874% kept HG3 PRO 104 - HB3 PRO 86 21.91 +/- 8.16 10.765% * 12.0175% (0.47 0.02 0.02) = 12.918% kept HG3 PRO 31 - HB2 PRO 86 16.74 +/- 4.51 9.807% * 8.8142% (0.34 0.02 0.02) = 8.632% kept HB3 LYS+ 55 - HB2 PRO 86 20.74 +/- 6.46 8.389% * 8.4875% (0.33 0.02 0.02) = 7.110% kept HB2 GLU- 75 - HB2 PRO 86 18.03 +/- 3.48 9.647% * 6.5734% (0.26 0.02 0.02) = 6.332% kept HG3 PRO 104 - HB2 PRO 86 22.36 +/- 8.14 7.983% * 5.3461% (0.21 0.02 0.02) = 4.261% kept HB ILE 29 - HB3 PRO 86 16.84 +/- 5.53 11.164% * 3.5244% (0.14 0.02 0.02) = 3.929% kept HB ILE 29 - HB2 PRO 86 16.96 +/- 5.61 11.360% * 1.5678% (0.06 0.02 0.02) = 1.778% kept Distance limit 3.77 A violated in 18 structures by 6.89 A, eliminated. Peak unassigned. 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 = 5.55, residual support = 31.8: HN THR 79 - HB2 LYS+ 78 2.45 +/- 0.38 99.063% * 99.6595% (0.67 5.55 31.79) = 99.997% kept HN GLY 30 - HB2 LYS+ 78 15.46 +/- 5.32 0.937% * 0.3405% (0.63 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3610 (7.59, 2.40, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 5.65, residual support = 36.1: O HN LYS+ 78 - HB2 LYS+ 78 2.51 +/- 0.35 96.355% * 99.8941% (0.63 10.0 5.65 36.15) = 99.999% kept HN VAL 65 - HB2 LYS+ 78 15.81 +/- 5.37 2.204% * 0.0278% (0.18 1.0 0.02 0.02) = 0.001% HN ASP- 25 - HB2 LYS+ 78 19.48 +/- 4.97 0.665% * 0.0586% (0.37 1.0 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 LYS+ 78 22.88 +/- 5.64 0.776% * 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 = 1.09, residual support = 3.49: T QE TYR 83 - HB2 LYS+ 78 4.55 +/- 2.34 100.000% *100.0000% (0.20 10.00 1.09 3.49) = 100.000% kept Distance limit 5.50 A violated in 5 structures by 0.72 A, kept. Not enough quality. Peak unassigned. Peak 3612 (4.56, 2.40, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.54, support = 1.72, residual support = 31.7: HA THR 79 - HB2 LYS+ 78 4.98 +/- 0.27 78.644% * 97.5586% (0.54 1.72 31.79) = 99.717% kept HA LYS+ 72 - HB2 LYS+ 78 11.24 +/- 2.65 12.655% * 1.1344% (0.54 0.02 0.02) = 0.187% kept HA LEU 17 - HB2 LYS+ 78 14.73 +/- 3.80 6.386% * 1.0779% (0.51 0.02 0.02) = 0.089% HA ASP- 25 - HB2 LYS+ 78 20.79 +/- 5.59 2.315% * 0.2290% (0.11 0.02 0.02) = 0.007% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3615 (8.19, 2.24, 33.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3616 (7.36, 2.11, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.192, support = 1.7, residual support = 30.9: O HE22 GLN 102 - HG3 GLN 102 3.20 +/- 0.57 72.272% * 99.8047% (0.19 10.0 1.70 30.90) = 99.987% kept HZ2 TRP 51 - HG3 GLN 102 13.55 +/- 6.58 19.825% * 0.0283% (0.05 1.0 0.02 0.02) = 0.008% HE ARG+ 53 - HG3 GLN 102 16.76 +/- 5.47 1.924% * 0.1103% (0.18 1.0 0.02 0.02) = 0.003% QE PHE 34 - HG3 GLN 102 13.31 +/- 3.66 3.743% * 0.0283% (0.05 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HG3 GLN 102 14.99 +/- 4.25 2.235% * 0.0283% (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): 3 chemical-shift based assignments, quality = 0.134, support = 0.02, residual support = 0.02: HN ALA 33 - HG3 GLN 102 15.87 +/- 5.72 34.510% * 58.1351% (0.18 0.02 0.02) = 60.597% kept HN GLU- 45 - HG3 GLN 102 14.52 +/- 4.34 40.602% * 16.7116% (0.05 0.02 0.02) = 20.494% kept HN SER 41 - HG3 GLN 102 17.26 +/- 4.53 24.888% * 25.1534% (0.08 0.02 0.02) = 18.908% kept Distance limit 5.50 A violated in 16 structures by 5.79 A, eliminated. Peak unassigned. Peak 3618 (8.92, 2.11, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.151, support = 4.79, residual support = 30.9: HN GLN 102 - HG3 GLN 102 3.80 +/- 0.84 86.626% * 99.4985% (0.15 4.79 30.90) = 99.973% kept HN PHE 21 - HG3 GLN 102 11.48 +/- 2.70 6.566% * 0.2149% (0.08 0.02 0.02) = 0.016% HN ARG+ 22 - HG3 GLN 102 13.00 +/- 3.45 5.628% * 0.1275% (0.05 0.02 0.02) = 0.008% HN THR 96 - HG3 GLN 102 17.80 +/- 2.14 1.179% * 0.1592% (0.06 0.02 0.02) = 0.002% 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 = 1.44, residual support = 6.12: O HN LYS+ 66 - HB2 LYS+ 66 2.92 +/- 0.56 83.578% * 99.7870% (0.95 10.0 1.45 6.12) = 99.990% kept HN LYS+ 66 - HB3 LYS+ 72 12.90 +/- 3.30 14.147% * 0.0392% (0.27 1.0 0.02 0.02) = 0.007% HN GLU- 54 - HB2 LYS+ 66 13.93 +/- 2.58 1.914% * 0.1354% (0.93 1.0 0.02 0.02) = 0.003% HN GLU- 54 - HB3 LYS+ 72 20.55 +/- 2.82 0.361% * 0.0384% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3620 (6.65, 2.11, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 1.7, residual support = 30.9: O HE21 GLN 102 - HG3 GLN 102 3.44 +/- 0.62 100.000% *100.0000% (0.20 10.0 1.70 30.90) = 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3622 (-0.03, 1.85, 33.99 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 1.16, residual support = 2.69: T QD1 LEU 74 - HB3 LYS+ 72 5.82 +/- 1.39 100.000% *100.0000% (0.10 10.00 1.16 2.69) = 100.000% kept Distance limit 5.50 A violated in 5 structures by 0.74 A, kept. Not enough quality. Peak unassigned. Peak 3623 (0.01, 2.21, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.171, support = 0.179, residual support = 0.452: QG2 ILE 19 - HB VAL 99 7.91 +/- 1.67 65.694% * 78.2255% (0.18 0.19 0.51) = 87.309% kept QG2 ILE 19 - HG2 GLN 102 11.25 +/- 2.74 34.306% * 21.7745% (0.12 0.08 0.02) = 12.691% kept Distance limit 5.50 A violated in 11 structures by 1.97 A, kept. Not enough support, support cutoff is 0.27 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 = 0.917, support = 3.41, residual support = 15.9: HN ASP- 82 - HB3 LYS+ 81 2.84 +/- 0.46 100.000% *100.0000% (0.92 3.41 15.92) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3626 (8.25, 1.67, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 5.46, residual support = 68.3: O HN LYS+ 81 - HB3 LYS+ 81 2.53 +/- 0.34 96.553% * 99.6065% (0.70 10.0 5.46 68.27) = 99.998% kept HN LEU 67 - HB3 LYS+ 81 16.37 +/- 4.50 1.045% * 0.0996% (0.70 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 LYS+ 81 23.72 +/- 8.52 0.397% * 0.1203% (0.85 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB3 LYS+ 81 15.46 +/- 2.78 1.270% * 0.0258% (0.18 1.0 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 81 17.90 +/- 3.15 0.498% * 0.0634% (0.45 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 81 23.50 +/- 5.25 0.238% * 0.0843% (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 3627 (3.68, 1.67, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.909, support = 3.97, residual support = 68.3: O HA LYS+ 81 - HB3 LYS+ 81 2.95 +/- 0.18 98.355% * 99.8083% (0.91 10.0 3.97 68.27) = 99.998% kept HA SER 27 - HB3 LYS+ 81 21.65 +/- 5.91 1.274% * 0.0930% (0.85 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HB3 LYS+ 81 24.38 +/- 4.52 0.372% * 0.0987% (0.90 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3628 (1.67, 1.67, 33.13 ppm): 1 diagonal assignment: HB3 LYS+ 81 - HB3 LYS+ 81 (0.87) 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 = 0.592, support = 5.12, residual support = 28.8: O HN LYS+ 20 - HB3 LYS+ 20 3.33 +/- 0.50 41.187% * 55.4071% (0.65 10.0 5.22 28.84) = 52.085% kept O HN LYS+ 20 - HB2 LYS+ 20 3.13 +/- 0.61 47.209% * 44.4652% (0.52 10.0 5.00 28.84) = 47.911% kept HN VAL 73 - HB2 LYS+ 20 11.10 +/- 3.10 4.539% * 0.0115% (0.14 1.0 0.02 0.02) = 0.001% HN VAL 73 - HB3 LYS+ 20 11.27 +/- 3.24 2.867% * 0.0143% (0.17 1.0 0.02 0.02) = 0.001% HN THR 39 - HB3 LYS+ 20 13.01 +/- 2.10 0.824% * 0.0236% (0.28 1.0 0.02 0.02) = 0.000% HN THR 39 - HB2 LYS+ 20 12.78 +/- 2.13 0.939% * 0.0189% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 80 - HB3 LYS+ 20 17.48 +/- 4.09 0.497% * 0.0215% (0.25 1.0 0.02 0.02) = 0.000% HN VAL 80 - HB2 LYS+ 20 17.30 +/- 3.74 0.471% * 0.0173% (0.20 1.0 0.02 0.02) = 0.000% HN SER 85 - HB3 LYS+ 20 14.57 +/- 3.27 0.677% * 0.0114% (0.13 1.0 0.02 0.02) = 0.000% HN SER 85 - HB2 LYS+ 20 14.46 +/- 3.09 0.791% * 0.0091% (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 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): 12 chemical-shift based assignments, quality = 0.558, support = 3.79, residual support = 15.0: T HD3 PRO 31 - HB3 LYS+ 20 4.52 +/- 1.42 22.567% * 50.2857% (0.61 10.00 3.60 15.64) = 52.096% kept T HD3 PRO 31 - HB2 LYS+ 20 4.45 +/- 1.41 22.026% * 42.8507% (0.52 10.00 4.17 15.64) = 43.329% kept HA1 GLY 30 - HB2 LYS+ 20 5.47 +/- 1.94 18.728% * 3.0671% (0.32 1.00 2.36 1.97) = 2.637% kept HA1 GLY 30 - HB3 LYS+ 20 5.71 +/- 1.59 11.638% * 3.5833% (0.37 1.00 2.35 1.97) = 1.915% kept HB3 SER 69 - HB2 LYS+ 20 8.14 +/- 2.68 11.086% * 0.0123% (0.15 1.00 0.02 0.02) = 0.006% HA1 GLY 71 - HB3 LYS+ 20 10.48 +/- 1.96 1.886% * 0.0484% (0.59 1.00 0.02 0.02) = 0.004% HA1 GLY 71 - HB2 LYS+ 20 10.42 +/- 1.88 1.763% * 0.0413% (0.50 1.00 0.02 0.02) = 0.003% HB3 SER 69 - HB3 LYS+ 20 8.31 +/- 2.66 4.982% * 0.0145% (0.18 1.00 0.02 0.02) = 0.003% HA VAL 40 - HB3 LYS+ 20 10.84 +/- 2.51 1.609% * 0.0305% (0.37 1.00 0.02 0.02) = 0.002% HA VAL 40 - HB2 LYS+ 20 10.66 +/- 2.57 1.860% * 0.0260% (0.32 1.00 0.02 0.02) = 0.002% HA VAL 80 - HB3 LYS+ 20 15.45 +/- 4.22 0.986% * 0.0218% (0.26 1.00 0.02 0.02) = 0.001% HA VAL 80 - HB2 LYS+ 20 15.27 +/- 3.88 0.870% * 0.0185% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3637 (1.95, 1.37, 36.77 ppm): 12 chemical-shift based assignments, quality = 0.59, support = 2.43, residual support = 11.6: HG3 PRO 31 - HB3 LYS+ 20 4.47 +/- 2.00 23.294% * 15.5068% (0.70 1.00 3.23 15.64) = 45.635% kept HG3 PRO 31 - HB2 LYS+ 20 4.33 +/- 1.83 25.915% * 8.1263% (0.59 1.00 1.98 15.64) = 26.606% kept HB ILE 29 - HB3 LYS+ 20 6.07 +/- 2.09 15.403% * 3.6923% (0.22 1.00 2.47 2.09) = 7.185% kept HB ILE 29 - HB2 LYS+ 20 6.12 +/- 2.30 18.653% * 2.8806% (0.18 1.00 2.26 2.09) = 6.788% kept T HB3 LYS+ 55 - HB2 LYS+ 20 13.86 +/- 4.33 1.579% * 31.8933% (0.59 10.00 0.79 0.35) = 6.362% kept T HB3 LYS+ 55 - HB3 LYS+ 20 13.94 +/- 4.63 1.339% * 35.0366% (0.69 10.00 0.74 0.35) = 5.929% kept HB2 GLU- 75 - HB2 LYS+ 20 12.35 +/- 3.39 4.182% * 2.6890% (0.52 1.00 0.75 0.20) = 1.421% kept HB2 GLU- 75 - HB3 LYS+ 20 12.67 +/- 3.86 5.978% * 0.0841% (0.61 1.00 0.02 0.20) = 0.064% HG3 PRO 104 - HB2 LYS+ 20 15.54 +/- 3.79 1.186% * 0.0255% (0.18 1.00 0.02 0.02) = 0.004% HG3 PRO 104 - HB3 LYS+ 20 15.98 +/- 3.86 0.931% * 0.0299% (0.22 1.00 0.02 0.02) = 0.004% HB3 PRO 35 - HB3 LYS+ 20 15.11 +/- 2.22 0.820% * 0.0192% (0.14 1.00 0.02 0.02) = 0.002% HB3 PRO 35 - HB2 LYS+ 20 15.04 +/- 1.96 0.718% * 0.0164% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3638 (2.73, 1.37, 36.77 ppm): 4 chemical-shift based assignments, quality = 0.532, support = 2.14, residual support = 26.2: HE3 LYS+ 20 - HB3 LYS+ 20 4.01 +/- 0.99 39.967% * 32.4657% (0.54 2.55 28.84) = 50.574% kept HE3 LYS+ 20 - HB2 LYS+ 20 4.08 +/- 0.89 37.715% * 19.3608% (0.46 1.78 28.84) = 28.460% kept HB3 PHE 21 - HB3 LYS+ 20 6.56 +/- 0.57 11.462% * 24.6258% (0.67 1.56 16.37) = 11.002% kept HB3 PHE 21 - HB2 LYS+ 20 6.69 +/- 0.65 10.856% * 23.5477% (0.57 1.75 16.37) = 9.964% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3639 (1.14, 1.89, 37.09 ppm): 4 chemical-shift based assignments, quality = 0.537, support = 3.69, residual support = 12.9: T QB ALA 33 - HG2 GLU- 18 5.94 +/- 3.51 42.425% * 89.7480% (0.54 10.00 3.81 13.48) = 94.753% kept HG3 LYS+ 32 - HG2 GLU- 18 8.56 +/- 2.30 16.404% * 8.3834% (0.54 1.00 1.87 2.90) = 3.422% kept QG2 THR 96 - HG2 GLU- 18 6.73 +/- 3.85 39.721% * 1.8454% (0.30 1.00 0.75 1.05) = 1.824% kept HG3 PRO 59 - HG2 GLU- 18 20.32 +/- 4.95 1.449% * 0.0232% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.12 A, kept. Peak 3640 (0.84, 1.89, 37.09 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 2.49, residual support = 37.1: QD2 LEU 17 - HG2 GLU- 18 5.17 +/- 1.49 29.325% * 40.2709% (0.25 1.00 2.97 60.22) = 54.162% kept QG1 VAL 94 - HG2 GLU- 18 7.71 +/- 3.91 20.639% * 43.6828% (0.39 1.00 2.10 10.89) = 41.349% kept QD2 LEU 90 - HG2 GLU- 18 12.11 +/- 5.38 7.740% * 4.6884% (0.19 1.00 0.45 0.02) = 1.664% kept HB ILE 101 - HG2 GLU- 18 12.66 +/- 4.19 6.570% * 4.0796% (0.30 1.00 0.26 1.49) = 1.229% kept T QD1 ILE 29 - HG2 GLU- 18 11.51 +/- 1.68 3.405% * 5.9322% (0.55 10.00 0.02 0.02) = 0.927% kept QD1 LEU 90 - HG2 GLU- 18 12.41 +/- 5.42 9.748% * 0.8234% (0.11 1.00 0.14 0.02) = 0.368% kept QG2 ILE 100 - HG2 GLU- 18 8.93 +/- 2.65 13.208% * 0.4294% (0.10 1.00 0.08 0.02) = 0.260% kept QD2 LEU 67 - HG2 GLU- 18 8.86 +/- 2.32 9.363% * 0.0934% (0.09 1.00 0.02 0.49) = 0.040% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3641 (0.68, 1.89, 37.09 ppm): 6 chemical-shift based assignments, quality = 0.479, support = 2.85, residual support = 7.64: QG2 VAL 94 - HG2 GLU- 18 6.23 +/- 3.78 41.636% * 39.1946% (0.49 3.16 10.89) = 51.107% kept QD1 ILE 19 - HG2 GLU- 18 5.79 +/- 1.12 30.588% * 30.9683% (0.45 2.70 4.26) = 29.666% kept HG12 ILE 19 - HG2 GLU- 18 6.52 +/- 1.24 20.860% * 29.3868% (0.50 2.29 4.26) = 19.198% kept HG LEU 67 - HG2 GLU- 18 11.50 +/- 2.75 4.397% * 0.0977% (0.19 0.02 0.49) = 0.013% QG1 VAL 62 - HG2 GLU- 18 16.07 +/- 3.13 1.429% * 0.2643% (0.52 0.02 0.02) = 0.012% HG2 PRO 59 - HG2 GLU- 18 20.87 +/- 4.98 1.091% * 0.0884% (0.17 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3642 (0.39, 2.13, 36.88 ppm): 3 chemical-shift based assignments, quality = 0.392, support = 1.29, residual support = 0.84: QD1 ILE 48 - HG3 GLU- 56 8.73 +/- 4.72 42.026% * 65.3244% (0.44 1.40 0.84) = 73.545% kept HG13 ILE 48 - HG3 GLU- 56 10.23 +/- 5.42 27.279% * 22.4888% (0.15 1.39 0.84) = 16.434% kept HG12 ILE 48 - HG3 GLU- 56 9.87 +/- 5.22 30.695% * 12.1868% (0.44 0.26 0.84) = 10.021% kept Distance limit 5.50 A violated in 10 structures by 2.95 A, kept. Peak 3643 (4.23, 2.13, 36.90 ppm): 9 chemical-shift based assignments, quality = 0.151, support = 2.59, residual support = 8.76: O HA GLU- 56 - HG3 GLU- 56 3.26 +/- 0.60 40.200% * 63.0674% (0.09 10.0 2.95 10.64) = 81.569% kept HA SER 49 - HG3 GLU- 56 8.82 +/- 5.91 21.221% * 15.3218% (0.46 1.0 0.97 0.45) = 10.461% kept HB3 SER 49 - HG3 GLU- 56 9.58 +/- 5.80 14.782% * 14.0664% (0.37 1.0 1.10 0.45) = 6.690% kept HA GLU- 54 - HG3 GLU- 56 7.75 +/- 0.98 4.436% * 5.1305% (0.44 1.0 0.33 0.97) = 0.732% kept HA PRO 59 - HG3 GLU- 56 8.29 +/- 2.06 8.933% * 1.5959% (0.26 1.0 0.18 0.02) = 0.459% kept HA ALA 42 - HG3 GLU- 56 13.29 +/- 4.83 9.230% * 0.2764% (0.40 1.0 0.02 0.02) = 0.082% HA GLU- 18 - HG3 GLU- 56 17.85 +/- 3.62 0.348% * 0.3180% (0.46 1.0 0.02 0.02) = 0.004% HA LYS+ 108 - HG3 GLU- 56 20.10 +/- 7.34 0.511% * 0.1677% (0.24 1.0 0.02 0.02) = 0.003% HA ASP- 82 - HG3 GLU- 56 20.12 +/- 5.18 0.339% * 0.0558% (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): 18 chemical-shift based assignments, quality = 0.437, support = 2.07, residual support = 6.33: T HA ALA 42 - HG3 GLU- 45 7.00 +/- 1.74 12.685% * 40.0827% (0.52 10.00 1.39 4.36) = 42.388% kept T HA ALA 42 - HG2 GLU- 45 7.02 +/- 1.98 11.572% * 29.8259% (0.28 10.00 1.94 4.36) = 28.773% kept HA SER 49 - HG3 GLU- 45 6.46 +/- 2.90 11.703% * 11.1816% (0.60 1.00 3.41 11.30) = 10.909% kept HB3 SER 49 - HG3 GLU- 45 6.57 +/- 3.08 12.038% * 8.1545% (0.48 1.00 3.07 11.30) = 8.184% kept HA SER 49 - HG2 GLU- 45 6.34 +/- 2.72 10.689% * 6.2755% (0.32 1.00 3.57 11.30) = 5.592% kept HB3 SER 49 - HG2 GLU- 45 6.36 +/- 2.91 12.997% * 3.5464% (0.26 1.00 2.50 11.30) = 3.842% kept HA GLU- 56 - HG3 GLU- 45 11.77 +/- 4.63 5.939% * 0.3830% (0.12 1.00 0.58 0.44) = 0.190% kept HA GLU- 56 - HG2 GLU- 45 11.74 +/- 4.49 3.726% * 0.2219% (0.06 1.00 0.63 0.44) = 0.069% HA PRO 59 - HG3 GLU- 45 14.09 +/- 3.43 5.144% * 0.0375% (0.34 1.00 0.02 0.02) = 0.016% HA GLU- 54 - HG3 GLU- 45 12.39 +/- 2.60 1.742% * 0.0639% (0.58 1.00 0.02 0.02) = 0.009% HA GLU- 18 - HG3 GLU- 45 13.32 +/- 3.18 1.671% * 0.0661% (0.60 1.00 0.02 0.02) = 0.009% HA PRO 59 - HG2 GLU- 45 14.10 +/- 3.32 3.594% * 0.0201% (0.18 1.00 0.02 0.02) = 0.006% HA GLU- 54 - HG2 GLU- 45 12.28 +/- 2.45 1.618% * 0.0342% (0.31 1.00 0.02 0.02) = 0.005% HA GLU- 18 - HG2 GLU- 45 13.33 +/- 2.88 1.559% * 0.0354% (0.32 1.00 0.02 0.02) = 0.005% HA ASP- 82 - HG3 GLU- 45 15.15 +/- 4.08 1.563% * 0.0116% (0.11 1.00 0.02 0.02) = 0.002% HA LYS+ 108 - HG3 GLU- 45 22.90 +/- 6.16 0.348% * 0.0349% (0.32 1.00 0.02 0.02) = 0.001% HA ASP- 82 - HG2 GLU- 45 15.36 +/- 3.81 1.129% * 0.0062% (0.06 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HG2 GLU- 45 22.79 +/- 6.05 0.284% * 0.0187% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3645 (3.87, 2.46, 36.90 ppm): 10 chemical-shift based assignments, quality = 0.382, support = 1.24, residual support = 1.13: HB3 SER 77 - HG3 GLU- 45 13.73 +/- 7.09 16.336% * 28.0254% (0.48 1.13 1.02) = 32.394% kept HB3 SER 88 - HG3 GLU- 45 11.93 +/- 7.62 12.216% * 28.7365% (0.46 1.21 1.31) = 24.838% kept HB3 SER 88 - HG2 GLU- 45 12.01 +/- 8.06 16.712% * 20.3938% (0.25 1.61 1.31) = 24.116% kept HB3 SER 77 - HG2 GLU- 45 13.90 +/- 6.88 14.027% * 15.7619% (0.26 1.19 1.02) = 15.644% kept HD2 PRO 86 - HG3 GLU- 45 12.83 +/- 5.94 5.386% * 3.1473% (0.46 0.13 0.02) = 1.199% kept HD3 PRO 86 - HG3 GLU- 45 12.60 +/- 5.85 5.719% * 1.4048% (0.21 0.13 0.02) = 0.568% kept HD2 PRO 86 - HG2 GLU- 45 12.96 +/- 6.24 5.926% * 1.3237% (0.25 0.10 0.02) = 0.555% kept HD3 PRO 86 - HG2 GLU- 45 12.70 +/- 6.21 8.287% * 0.5908% (0.11 0.10 0.02) = 0.346% kept HB2 SER 85 - HG3 GLU- 45 11.64 +/- 6.24 8.061% * 0.4011% (0.39 0.02 0.02) = 0.229% kept HB2 SER 85 - HG2 GLU- 45 11.82 +/- 6.56 7.330% * 0.2147% (0.21 0.02 0.02) = 0.111% kept Distance limit 5.50 A violated in 4 structures by 0.50 A, kept. Peak 3646 (0.96, 2.46, 36.90 ppm): 14 chemical-shift based assignments, quality = 0.252, support = 1.8, residual support = 4.71: QG2 ILE 29 - HG3 GLU- 45 5.83 +/- 2.84 17.964% * 25.6795% (0.32 1.94 5.70) = 37.622% kept QG2 ILE 29 - HG2 GLU- 45 5.77 +/- 2.90 20.051% * 15.4438% (0.17 2.18 5.70) = 25.254% kept HG12 ILE 29 - HG3 GLU- 45 8.37 +/- 2.71 7.492% * 21.5431% (0.25 2.08 5.70) = 13.164% kept HG12 ILE 68 - HG3 GLU- 45 8.38 +/- 2.19 10.904% * 10.7980% (0.32 0.82 0.41) = 9.602% kept HG12 ILE 29 - HG2 GLU- 45 8.23 +/- 2.70 6.266% * 10.7493% (0.13 1.94 5.70) = 5.493% kept HG12 ILE 68 - HG2 GLU- 45 8.71 +/- 2.23 8.449% * 6.1316% (0.17 0.87 0.41) = 4.225% kept QG2 VAL 62 - HG3 GLU- 45 11.25 +/- 4.50 8.699% * 4.3697% (0.27 0.39 0.02) = 3.100% kept QG2 VAL 62 - HG2 GLU- 45 11.47 +/- 4.34 4.118% * 3.5772% (0.15 0.59 0.02) = 1.201% kept HG3 LYS+ 63 - HG3 GLU- 45 14.82 +/- 3.53 2.385% * 1.2790% (0.39 0.08 0.02) = 0.249% kept QD1 LEU 17 - HG3 GLU- 45 11.43 +/- 4.32 5.035% * 0.0776% (0.09 0.02 0.02) = 0.032% HG3 LYS+ 63 - HG2 GLU- 45 15.01 +/- 3.63 2.150% * 0.1743% (0.21 0.02 0.02) = 0.031% QD1 LEU 17 - HG2 GLU- 45 11.53 +/- 4.27 4.178% * 0.0416% (0.05 0.02 0.02) = 0.014% QG1 VAL 105 - HG3 GLU- 45 16.05 +/- 4.41 1.126% * 0.0881% (0.11 0.02 0.02) = 0.008% QG1 VAL 105 - HG2 GLU- 45 15.93 +/- 4.50 1.182% * 0.0472% (0.06 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 2 structures by 0.29 A, kept. Peak 3647 (2.12, 2.46, 36.90 ppm): 18 chemical-shift based assignments, quality = 0.385, support = 0.559, residual support = 0.356: T HG3 GLU- 56 - HG3 GLU- 45 10.46 +/- 5.56 10.065% * 55.1699% (0.42 10.00 0.63 0.44) = 63.011% kept T HG3 GLU- 56 - HG2 GLU- 45 10.54 +/- 5.45 8.615% * 13.3165% (0.22 10.00 0.29 0.44) = 13.019% kept HB VAL 87 - HG3 GLU- 45 13.97 +/- 8.03 8.604% * 6.5639% (0.52 1.00 0.60 0.10) = 6.409% kept HB VAL 47 - HG3 GLU- 45 6.25 +/- 1.69 10.786% * 2.9267% (0.44 1.00 0.32 0.02) = 3.582% kept HB VAL 87 - HG2 GLU- 45 14.07 +/- 8.32 7.853% * 3.9619% (0.28 1.00 0.67 0.10) = 3.531% kept HB2 ASP- 28 - HG2 GLU- 45 10.93 +/- 3.61 6.009% * 4.3323% (0.24 1.00 0.88 0.02) = 2.954% kept HB2 ASP- 28 - HG3 GLU- 45 11.03 +/- 3.63 5.828% * 2.8483% (0.44 1.00 0.31 0.02) = 1.884% kept HB3 LEU 43 - HG3 GLU- 45 7.34 +/- 1.52 3.984% * 3.5418% (0.39 1.00 0.43 0.42) = 1.601% kept HB3 GLU- 75 - HG2 GLU- 45 12.91 +/- 5.38 7.962% * 1.5895% (0.29 1.00 0.27 0.02) = 1.436% kept HB3 GLU- 75 - HG3 GLU- 45 12.72 +/- 5.23 4.034% * 3.0547% (0.53 1.00 0.27 0.02) = 1.398% kept HB3 LEU 43 - HG2 GLU- 45 7.56 +/- 1.71 4.165% * 1.7244% (0.21 1.00 0.39 0.42) = 0.815% kept HB3 LYS+ 78 - HG3 GLU- 45 15.09 +/- 5.67 3.518% * 0.3929% (0.17 1.00 0.11 0.02) = 0.157% kept HB VAL 47 - HG2 GLU- 45 6.52 +/- 1.60 7.674% * 0.0987% (0.24 1.00 0.02 0.02) = 0.086% HB3 LYS+ 78 - HG2 GLU- 45 15.38 +/- 5.26 3.167% * 0.1761% (0.09 1.00 0.09 0.02) = 0.063% HG3 GLN 102 - HG3 GLU- 45 15.26 +/- 4.78 0.987% * 0.1336% (0.32 1.00 0.02 0.02) = 0.015% HB VAL 65 - HG3 GLU- 45 11.28 +/- 3.56 2.077% * 0.0633% (0.15 1.00 0.02 0.02) = 0.015% HB VAL 65 - HG2 GLU- 45 11.31 +/- 3.87 3.388% * 0.0339% (0.08 1.00 0.02 0.02) = 0.013% HG3 GLN 102 - HG2 GLU- 45 15.09 +/- 4.87 1.284% * 0.0715% (0.17 1.00 0.02 0.02) = 0.010% Distance limit 4.37 A violated in 0 structures by 0.00 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): 15 chemical-shift based assignments, quality = 0.71, support = 1.16, residual support = 8.84: HA ALA 33 - HG3 GLU- 18 6.71 +/- 4.35 29.712% * 48.3470% (0.68 1.29 13.48) = 63.954% kept HA HIS+ 98 - HG3 GLU- 18 8.47 +/- 3.00 16.939% * 43.6799% (0.78 1.01 0.61) = 32.941% kept HA GLN 102 - HG3 GLU- 18 13.87 +/- 5.00 13.005% * 4.1796% (0.68 0.11 0.90) = 2.420% kept HA GLN 102 - HG3 GLU- 107 11.94 +/- 4.46 13.571% * 0.4200% (0.38 0.02 0.02) = 0.254% kept HA GLN 102 - HG3 GLU- 75 12.96 +/- 6.38 8.968% * 0.6260% (0.14 0.08 0.39) = 0.250% kept HA GLN 102 - HG2 GLU- 56 14.53 +/- 6.15 6.838% * 0.1467% (0.13 0.02 0.02) = 0.045% HA GLN 102 - HG3 GLU- 54 16.71 +/- 5.89 2.009% * 0.3309% (0.30 0.02 0.02) = 0.030% HA ALA 33 - HG3 GLU- 107 21.50 +/- 7.27 1.420% * 0.4200% (0.38 0.02 0.02) = 0.027% HA HIS+ 98 - HG3 GLU- 107 20.69 +/- 4.88 1.024% * 0.4842% (0.44 0.02 0.02) = 0.022% HA HIS+ 98 - HG3 GLU- 54 19.63 +/- 4.23 0.740% * 0.3815% (0.34 0.02 0.02) = 0.013% HA HIS+ 98 - HG3 GLU- 75 14.97 +/- 2.90 1.481% * 0.1808% (0.16 0.02 0.02) = 0.012% HA ALA 33 - HG3 GLU- 75 16.24 +/- 3.03 1.376% * 0.1568% (0.14 0.02 0.02) = 0.010% HA HIS+ 98 - HG2 GLU- 56 17.55 +/- 4.71 1.236% * 0.1691% (0.15 0.02 0.02) = 0.009% HA ALA 33 - HG3 GLU- 54 21.36 +/- 4.18 0.551% * 0.3309% (0.30 0.02 0.02) = 0.008% HA ALA 33 - HG2 GLU- 56 19.35 +/- 4.29 1.129% * 0.1467% (0.13 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 3651 (4.47, 2.21, 36.97 ppm): 45 chemical-shift based assignments, quality = 0.738, support = 0.836, residual support = 2.22: HA LYS+ 32 - HG3 GLU- 18 7.29 +/- 3.32 10.389% * 39.2010% (0.84 1.07 2.90) = 61.987% kept HA ILE 101 - HG3 GLU- 18 12.02 +/- 4.94 7.796% * 14.7992% (0.76 0.45 1.49) = 17.561% kept HA ASN 76 - HG3 GLU- 75 5.17 +/- 0.88 9.662% * 3.1947% (0.07 1.01 2.88) = 4.698% kept HA ALA 103 - HG3 GLU- 107 10.95 +/- 3.40 3.128% * 8.1573% (0.47 0.40 0.02) = 3.883% kept HA ALA 103 - HG3 GLU- 18 17.01 +/- 5.86 1.843% * 12.2105% (0.85 0.33 0.02) = 3.424% kept HA VAL 99 - HG3 GLU- 18 9.09 +/- 3.70 6.681% * 2.7473% (0.48 0.13 0.02) = 2.794% kept HA ALA 103 - HG3 GLU- 75 14.65 +/- 7.05 3.711% * 3.8357% (0.18 0.50 0.02) = 2.167% kept HA ILE 100 - HG3 GLU- 18 9.97 +/- 3.04 1.570% * 6.7230% (0.78 0.20 0.02) = 1.607% kept HA GLU- 50 - HG3 GLU- 54 11.15 +/- 2.04 2.205% * 1.0273% (0.27 0.09 0.02) = 0.345% kept HA ILE 101 - HG3 GLU- 75 11.62 +/- 5.67 3.409% * 0.5503% (0.16 0.08 7.87) = 0.285% kept HA ALA 103 - HG3 GLU- 54 17.32 +/- 7.43 4.350% * 0.3236% (0.37 0.02 0.02) = 0.214% kept HA ILE 101 - HG3 GLU- 107 14.42 +/- 4.13 1.781% * 0.3693% (0.42 0.02 0.02) = 0.100% kept HA ALA 103 - HG2 GLU- 56 15.41 +/- 7.08 4.487% * 0.1435% (0.17 0.02 0.02) = 0.098% HA ILE 100 - HG3 GLU- 107 15.88 +/- 4.93 1.522% * 0.3801% (0.44 0.02 0.26) = 0.088% HA GLU- 50 - HG2 GLU- 56 9.60 +/- 4.35 4.942% * 0.1044% (0.12 0.02 0.84) = 0.079% HA GLU- 50 - HG3 GLU- 107 19.58 +/- 7.28 1.659% * 0.2990% (0.34 0.02 0.02) = 0.075% HA ILE 101 - HG2 GLU- 56 14.47 +/- 5.36 3.550% * 0.1289% (0.15 0.02 0.02) = 0.070% HA ILE 101 - HG3 GLU- 54 16.90 +/- 4.36 1.359% * 0.2909% (0.33 0.02 0.02) = 0.060% HA PRO 86 - HG3 GLU- 18 17.61 +/- 4.71 0.504% * 0.7113% (0.82 0.02 0.02) = 0.055% HA SER 77 - HG3 GLU- 75 5.62 +/- 1.77 11.566% * 0.0269% (0.03 0.02 0.02) = 0.047% HA PRO 86 - HG3 GLU- 107 25.17 +/- 9.09 0.775% * 0.3973% (0.46 0.02 0.02) = 0.047% HA LYS+ 32 - HG3 GLU- 107 20.76 +/- 6.95 0.613% * 0.4081% (0.47 0.02 0.02) = 0.038% HA ILE 100 - HG3 GLU- 75 12.71 +/- 4.61 1.676% * 0.1419% (0.16 0.02 0.02) = 0.036% HA LYS+ 32 - HG3 GLU- 54 19.74 +/- 4.46 0.530% * 0.3215% (0.37 0.02 0.02) = 0.026% HA ILE 100 - HG2 GLU- 56 15.20 +/- 4.38 1.184% * 0.1327% (0.15 0.02 0.02) = 0.024% HA GLU- 50 - HG3 GLU- 18 16.78 +/- 2.13 0.249% * 0.5352% (0.62 0.02 0.02) = 0.020% HA LYS+ 32 - HG3 GLU- 75 14.96 +/- 3.54 0.838% * 0.1523% (0.18 0.02 0.02) = 0.019% HA ILE 100 - HG3 GLU- 54 17.38 +/- 3.70 0.417% * 0.2994% (0.34 0.02 0.02) = 0.019% HA VAL 99 - HG3 GLU- 107 18.58 +/- 4.72 0.432% * 0.2331% (0.27 0.02 0.02) = 0.015% HA ASN 76 - HG3 GLU- 18 16.88 +/- 2.80 0.297% * 0.3030% (0.35 0.02 0.02) = 0.014% HA PRO 86 - HG3 GLU- 54 22.33 +/- 6.66 0.221% * 0.3130% (0.36 0.02 0.02) = 0.011% HA LYS+ 32 - HG2 GLU- 56 17.65 +/- 4.33 0.462% * 0.1425% (0.16 0.02 0.02) = 0.010% HA PRO 86 - HG2 GLU- 56 19.89 +/- 7.54 0.469% * 0.1388% (0.16 0.02 0.02) = 0.010% HA VAL 99 - HG3 GLU- 75 12.90 +/- 2.98 0.658% * 0.0870% (0.10 0.02 0.02) = 0.009% HA PRO 86 - HG3 GLU- 75 16.23 +/- 3.15 0.352% * 0.1483% (0.17 0.02 0.02) = 0.008% HA GLU- 50 - HG3 GLU- 75 15.81 +/- 3.80 0.457% * 0.1116% (0.13 0.02 0.02) = 0.008% HA VAL 99 - HG2 GLU- 56 16.67 +/- 4.17 0.532% * 0.0814% (0.09 0.02 0.02) = 0.007% HA VAL 99 - HG3 GLU- 54 19.06 +/- 2.99 0.230% * 0.1836% (0.21 0.02 0.02) = 0.006% HA SER 77 - HG3 GLU- 18 17.44 +/- 3.09 0.324% * 0.1291% (0.15 0.02 0.02) = 0.006% HA SER 77 - HG3 GLU- 54 20.29 +/- 7.69 0.730% * 0.0568% (0.07 0.02 0.02) = 0.006% HA ASN 76 - HG3 GLU- 107 22.16 +/- 7.64 0.241% * 0.1693% (0.19 0.02 0.02) = 0.006% HA ASN 76 - HG3 GLU- 54 21.23 +/- 5.78 0.240% * 0.1333% (0.15 0.02 0.02) = 0.005% HA SER 77 - HG3 GLU- 107 21.82 +/- 7.62 0.425% * 0.0721% (0.08 0.02 0.02) = 0.005% HA SER 77 - HG2 GLU- 56 17.89 +/- 6.91 1.142% * 0.0252% (0.03 0.02 0.02) = 0.004% HA ASN 76 - HG2 GLU- 56 18.62 +/- 5.33 0.396% * 0.0591% (0.07 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3652 (4.93, 1.89, 37.06 ppm): 3 chemical-shift based assignments, quality = 0.54, support = 2.59, residual support = 10.2: HA ALA 33 - HG2 GLU- 18 6.52 +/- 4.07 48.622% * 63.9649% (0.52 3.12 13.48) = 74.683% kept HA HIS+ 98 - HG2 GLU- 18 8.33 +/- 2.81 33.304% * 26.4633% (0.60 1.12 0.61) = 21.163% kept HA GLN 102 - HG2 GLU- 18 13.80 +/- 4.74 18.074% * 9.5718% (0.52 0.47 0.90) = 4.154% kept Distance limit 5.50 A violated in 0 structures by 0.15 A, kept. Peak 3653 (4.46, 1.89, 37.06 ppm): 9 chemical-shift based assignments, quality = 0.612, support = 1.93, residual support = 2.44: HA LYS+ 32 - HG2 GLU- 18 7.25 +/- 3.01 35.884% * 69.9364% (0.62 2.28 2.90) = 80.677% kept HA VAL 99 - HG2 GLU- 18 9.03 +/- 3.40 25.870% * 13.9839% (0.55 0.52 0.02) = 11.630% kept HA ILE 101 - HG2 GLU- 18 11.97 +/- 4.65 18.658% * 11.3772% (0.65 0.35 1.49) = 6.824% kept HA ILE 100 - HG2 GLU- 18 9.92 +/- 2.79 8.287% * 2.6168% (0.65 0.08 0.02) = 0.697% kept HA ALA 103 - HG2 GLU- 18 16.93 +/- 5.64 3.626% * 0.5975% (0.60 0.02 0.02) = 0.070% HA PRO 86 - HG2 GLU- 18 17.45 +/- 4.36 2.666% * 0.6345% (0.64 0.02 0.02) = 0.054% HA GLU- 50 - HG2 GLU- 18 16.61 +/- 2.22 1.742% * 0.6123% (0.62 0.02 0.02) = 0.034% HA ASN 76 - HG2 GLU- 18 16.72 +/- 2.66 2.238% * 0.1281% (0.13 0.02 0.02) = 0.009% HB THR 24 - HG2 GLU- 18 19.94 +/- 2.48 1.030% * 0.1134% (0.11 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 1 structures by 0.26 A, kept. Peak 3654 (1.28, 1.59, 36.44 ppm): 6 chemical-shift based assignments, quality = 0.431, support = 5.08, residual support = 42.8: O T HG2 LYS+ 32 - HB3 LYS+ 32 2.81 +/- 0.24 89.058% * 98.7695% (0.43 10.0 10.00 5.08 42.80) = 99.990% kept T HG2 LYS+ 81 - HB3 LYS+ 32 21.51 +/- 4.92 0.400% * 1.0326% (0.45 1.0 10.00 0.02 0.02) = 0.005% HB3 LEU 74 - HB3 LYS+ 32 14.03 +/- 3.77 2.832% * 0.0894% (0.39 1.0 1.00 0.02 1.02) = 0.003% QG2 THR 46 - HB3 LYS+ 32 11.18 +/- 3.62 5.218% * 0.0297% (0.13 1.0 1.00 0.02 0.02) = 0.002% QB ALA 103 - HB3 LYS+ 32 15.04 +/- 3.91 1.768% * 0.0267% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HB3 LYS+ 32 18.15 +/- 4.28 0.723% * 0.0521% (0.23 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 3655 (1.13, 1.59, 36.44 ppm): 4 chemical-shift based assignments, quality = 0.457, support = 3.52, residual support = 41.7: O HG3 LYS+ 32 - HB3 LYS+ 32 2.71 +/- 0.24 74.178% * 83.5984% (0.46 10.0 3.50 42.80) = 95.149% kept QB ALA 33 - HB3 LYS+ 32 4.67 +/- 0.65 19.358% * 16.3096% (0.46 1.0 3.90 19.45) = 4.844% kept QG2 THR 96 - HB3 LYS+ 32 9.27 +/- 3.41 5.927% * 0.0683% (0.37 1.0 0.02 0.02) = 0.006% QG2 THR 61 - HB3 LYS+ 32 16.00 +/- 3.05 0.537% * 0.0237% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 3656 (4.71, 2.05, 35.94 ppm): 4 chemical-shift based assignments, quality = 0.326, support = 2.62, residual support = 25.5: O HA PRO 31 - HB3 PRO 31 2.73 +/- 0.00 89.912% * 89.6080% (0.33 10.0 2.63 25.68) = 99.060% kept HA2 GLY 30 - HB3 PRO 31 6.32 +/- 0.27 7.430% * 10.2638% (0.39 1.0 1.92 5.16) = 0.938% kept HA THR 39 - HB3 PRO 31 11.59 +/- 2.43 1.887% * 0.1070% (0.39 1.0 0.02 0.02) = 0.002% HA THR 61 - HB3 PRO 31 15.81 +/- 3.83 0.770% * 0.0212% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3657 (4.47, 2.05, 35.94 ppm): 9 chemical-shift based assignments, quality = 0.337, support = 2.48, residual support = 10.2: HA LYS+ 32 - HB3 PRO 31 4.48 +/- 0.29 54.806% * 95.6388% (0.34 2.49 10.20) = 99.553% kept HA ILE 100 - HB3 PRO 31 9.53 +/- 2.57 11.812% * 0.6428% (0.28 0.02 0.02) = 0.144% kept HA VAL 99 - HB3 PRO 31 9.45 +/- 2.41 12.609% * 0.3020% (0.13 0.02 0.38) = 0.072% HA ILE 101 - HB3 PRO 31 11.60 +/- 2.83 5.818% * 0.6081% (0.27 0.02 0.02) = 0.067% HA PRO 86 - HB3 PRO 31 16.46 +/- 3.80 4.753% * 0.7089% (0.31 0.02 0.02) = 0.064% HA ALA 103 - HB3 PRO 31 16.32 +/- 3.39 2.165% * 0.7939% (0.35 0.02 0.02) = 0.033% HA GLU- 50 - HB3 PRO 31 13.16 +/- 2.60 3.439% * 0.4309% (0.19 0.02 0.02) = 0.028% HA ASN 76 - HB3 PRO 31 15.27 +/- 3.24 2.326% * 0.5727% (0.25 0.02 0.02) = 0.025% HA SER 77 - HB3 PRO 31 15.40 +/- 3.22 2.271% * 0.3020% (0.13 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3658 (3.53, 2.05, 35.94 ppm): 1 chemical-shift based assignment, quality = 0.338, support = 0.02, residual support = 0.207: HA LYS+ 44 - HB3 PRO 31 10.77 +/- 2.71 100.000% *100.0000% (0.34 0.02 0.21) = 100.000% kept Distance limit 5.50 A violated in 18 structures by 5.38 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): 8 chemical-shift based assignments, quality = 0.492, support = 4.24, residual support = 24.7: O HG2 PRO 31 - HB3 PRO 31 2.50 +/- 0.24 74.886% * 74.2272% (0.51 10.0 1.00 4.34 25.68) = 95.824% kept T HB3 GLU- 18 - HB3 PRO 31 7.50 +/- 2.90 9.597% * 25.1574% (0.17 1.0 10.00 1.97 1.97) = 4.162% kept HB3 LYS+ 44 - HB3 PRO 31 12.16 +/- 3.14 8.277% * 0.0311% (0.21 1.0 1.00 0.02 0.21) = 0.004% T HB2 ARG+ 84 - HB3 PRO 31 15.36 +/- 3.42 0.617% * 0.3711% (0.25 1.0 10.00 0.02 0.02) = 0.004% HB3 ARG+ 53 - HB3 PRO 31 15.71 +/- 3.52 2.075% * 0.0783% (0.53 1.0 1.00 0.02 0.02) = 0.003% HB VAL 94 - HB3 PRO 31 10.37 +/- 4.16 3.765% * 0.0282% (0.19 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 63 - HB3 PRO 31 16.92 +/- 2.75 0.330% * 0.0633% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 PRO 31 20.05 +/- 5.79 0.452% * 0.0435% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 3663 (1.36, 2.04, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.396, support = 3.18, residual support = 11.5: HG13 ILE 19 - HB3 PRO 31 5.55 +/- 1.45 18.018% * 29.2334% (0.53 2.79 3.47) = 30.273% kept HB2 LYS+ 20 - HB3 PRO 31 4.78 +/- 2.19 22.068% * 20.6238% (0.23 4.52 15.64) = 26.158% kept HB3 LYS+ 20 - HB3 PRO 31 5.08 +/- 2.01 14.933% * 25.2358% (0.41 3.13 15.64) = 21.659% kept HG3 LYS+ 20 - HB3 PRO 31 5.56 +/- 2.14 17.401% * 18.9623% (0.41 2.36 15.64) = 18.965% kept HB2 LEU 17 - HB3 PRO 31 8.30 +/- 2.46 9.526% * 5.0353% (0.25 1.01 0.22) = 2.757% kept QB ALA 91 - HB3 PRO 31 10.21 +/- 3.98 7.551% * 0.2212% (0.56 0.02 0.02) = 0.096% HG3 ARG+ 22 - HB3 PRO 31 11.04 +/- 2.73 2.899% * 0.2140% (0.54 0.02 0.02) = 0.036% QG2 THR 39 - HB3 PRO 31 9.57 +/- 2.41 5.312% * 0.1079% (0.27 0.02 0.02) = 0.033% HG3 LYS+ 81 - HB3 PRO 31 19.50 +/- 4.42 1.022% * 0.2140% (0.54 0.02 0.02) = 0.013% HG2 LYS+ 78 - HB3 PRO 31 16.95 +/- 4.04 1.270% * 0.1523% (0.39 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.04 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 = 0.421, support = 1.97, residual support = 3.06: HG12 ILE 19 - HB3 PRO 31 5.43 +/- 1.70 18.397% * 44.0654% (0.39 2.61 3.47) = 45.606% kept QD1 ILE 19 - HB3 PRO 31 4.98 +/- 1.58 22.160% * 34.1567% (0.45 1.74 3.47) = 42.581% kept QG2 VAL 94 - HB3 PRO 31 7.19 +/- 3.42 18.802% * 7.2199% (0.41 0.40 0.02) = 7.637% kept HG LEU 67 - HB3 PRO 31 9.50 +/- 2.44 6.253% * 8.3340% (0.56 0.34 0.02) = 2.932% kept QG2 ILE 101 - HB3 PRO 31 10.62 +/- 1.83 2.835% * 5.0381% (0.43 0.27 0.02) = 0.804% kept HG2 PRO 59 - HB3 PRO 31 18.03 +/- 5.01 8.553% * 0.4817% (0.55 0.02 0.02) = 0.232% kept HG LEU 74 - HB3 PRO 31 10.68 +/- 3.62 8.674% * 0.1676% (0.19 0.02 0.02) = 0.082% QG2 ILE 48 - HB3 PRO 31 10.44 +/- 2.13 3.329% * 0.3179% (0.36 0.02 0.14) = 0.060% QG2 VAL 40 - HB3 PRO 31 9.95 +/- 2.70 7.396% * 0.1094% (0.13 0.02 0.02) = 0.046% QG1 VAL 62 - HB3 PRO 31 14.65 +/- 3.44 3.601% * 0.1094% (0.13 0.02 0.02) = 0.022% 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): 3 chemical-shift based assignments, quality = 0.179, support = 3.62, residual support = 70.3: O HA TYR 83 - HB2 TYR 83 2.89 +/- 0.23 96.230% * 99.5806% (0.18 10.0 3.62 70.32) = 99.992% kept HA LYS+ 20 - HB2 TYR 83 13.75 +/- 3.17 3.236% * 0.2144% (0.39 1.0 0.02 0.02) = 0.007% HA ASP- 36 - HB2 TYR 83 20.40 +/- 4.26 0.534% * 0.2050% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3672 (4.65, 3.35, 39.08 ppm): 3 chemical-shift based assignments, quality = 0.134, support = 3.62, residual support = 70.3: O HA TYR 83 - HB3 TYR 83 2.75 +/- 0.23 94.840% * 99.5806% (0.13 10.0 3.62 70.32) = 99.988% kept HA LYS+ 20 - HB3 TYR 83 13.44 +/- 3.35 4.753% * 0.2144% (0.29 1.0 0.02 0.02) = 0.011% HA ASP- 36 - HB3 TYR 83 20.23 +/- 4.27 0.406% * 0.2050% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3673 (3.87, 1.74, 38.63 ppm): 5 chemical-shift based assignments, quality = 0.38, support = 1.96, residual support = 2.49: HB3 SER 77 - HB ILE 48 12.27 +/- 6.78 25.313% * 27.1225% (0.42 2.01 2.25) = 32.257% kept HB3 SER 88 - HB ILE 48 10.72 +/- 8.28 24.983% * 25.6217% (0.40 1.99 3.90) = 30.075% kept HB2 SER 85 - HB ILE 48 9.62 +/- 7.19 20.637% * 24.7940% (0.34 2.28 1.75) = 24.039% kept HD2 PRO 86 - HB ILE 48 10.73 +/- 7.20 11.698% * 17.6438% (0.40 1.37 1.26) = 9.697% kept HD3 PRO 86 - HB ILE 48 10.43 +/- 7.15 17.369% * 4.8180% (0.18 0.84 1.26) = 3.932% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3674 (3.43, 1.74, 38.63 ppm): 6 chemical-shift based assignments, quality = 0.416, support = 6.49, residual support = 132.6: O T HA ILE 48 - HB ILE 48 2.64 +/- 0.27 79.546% * 90.2056% (0.42 10.0 10.00 6.52 133.42) = 99.372% kept HA VAL 62 - HB ILE 48 11.93 +/- 5.57 4.842% * 8.5411% (0.36 1.0 1.00 2.21 6.26) = 0.573% kept T HB2 SER 69 - HB ILE 48 10.84 +/- 3.22 3.410% * 1.1042% (0.51 1.0 10.00 0.02 0.02) = 0.052% HB3 TRP 51 - HB ILE 48 10.50 +/- 2.30 10.707% * 0.0152% (0.07 1.0 1.00 0.02 0.02) = 0.002% HB THR 79 - HB ILE 48 16.09 +/- 3.53 0.530% * 0.1087% (0.50 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - HB ILE 48 13.52 +/- 2.98 0.965% * 0.0251% (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 = 0.473, support = 5.72, residual support = 133.4: O T QD1 ILE 48 - HB ILE 48 2.59 +/- 0.45 36.769% * 36.2652% (0.51 10.0 10.00 6.04 133.42) = 40.155% kept O HG12 ILE 48 - HB ILE 48 2.70 +/- 0.21 28.466% * 36.2652% (0.51 10.0 1.00 5.12 133.42) = 31.087% kept O HG13 ILE 48 - HB ILE 48 2.61 +/- 0.32 34.765% * 27.4696% (0.38 10.0 1.00 5.91 133.42) = 28.758% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3676 (7.07, 3.35, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.269, support = 3.67, residual support = 70.3: O T QD TYR 83 - HB3 TYR 83 2.52 +/- 0.17 99.082% * 99.9745% (0.27 10.0 10.00 3.67 70.32) = 100.000% kept QE PHE 21 - HB3 TYR 83 12.98 +/- 2.28 0.918% * 0.0255% (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 3677 (7.68, 3.35, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.269, support = 4.82, residual support = 70.3: O HN TYR 83 - HB3 TYR 83 3.34 +/- 0.70 100.000% *100.0000% (0.27 10.0 4.82 70.32) = 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 = 70.3: O HN TYR 83 - HB2 TYR 83 2.97 +/- 0.54 100.000% *100.0000% (0.30 10.0 4.82 70.32) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3679 (6.89, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3680 (8.97, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3681 (6.89, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3682 (8.98, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3683 (7.63, 2.62, 40.25 ppm): 2 chemical-shift based assignments, quality = 0.229, support = 3.27, residual support = 24.3: O HN ASP- 25 - HB2 ASP- 25 2.55 +/- 0.44 99.183% * 99.8069% (0.23 10.0 3.27 24.31) = 99.998% kept HD21 ASN 57 - HB2 ASP- 25 17.42 +/- 3.92 0.817% * 0.1931% (0.44 1.0 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3684 (3.11, 2.62, 40.25 ppm): 5 chemical-shift based assignments, quality = 0.114, support = 2.0, residual support = 24.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 99.087% * 99.2471% (0.11 10.0 10.00 2.00 24.31) = 99.998% kept HA VAL 47 - HB2 ASP- 25 12.68 +/- 3.34 0.535% * 0.1521% (0.17 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 108 - HB2 ASP- 25 22.73 +/- 8.00 0.151% * 0.2524% (0.29 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 21.78 +/- 3.56 0.069% * 0.2704% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB2 ASP- 25 16.46 +/- 2.58 0.157% * 0.0781% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 3685 (2.63, 2.62, 40.25 ppm): 1 diagonal assignment: HB2 ASP- 25 - HB2 ASP- 25 (0.41) kept Peak 3686 (3.11, 3.10, 40.14 ppm): 1 diagonal assignment: HB3 ASP- 25 - HB3 ASP- 25 (0.14) kept Peak 3687 (7.64, 3.10, 40.11 ppm): 2 chemical-shift based assignments, quality = 0.241, support = 0.02, residual support = 0.02: HD21 ASN 57 - HB3 ASP- 25 17.50 +/- 4.01 56.414% * 62.2459% (0.28 0.02 0.02) = 68.092% kept HN TYR 83 - HB3 ASP- 25 20.48 +/- 5.29 43.586% * 37.7541% (0.17 0.02 0.02) = 31.908% kept Distance limit 5.50 A violated in 20 structures by 9.47 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 = 15.7: O HN ASP- 36 - HB3 ASP- 36 3.57 +/- 0.34 95.795% * 99.8843% (0.07 10.0 3.08 15.69) = 99.998% kept HN GLN 102 - HB3 ASP- 36 19.22 +/- 4.04 1.715% * 0.0945% (0.07 1.0 0.02 0.02) = 0.002% HN ILE 68 - HB3 ASP- 36 14.14 +/- 2.51 2.490% * 0.0212% (0.02 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 = 0.31, support = 3.08, residual support = 15.7: O HN ASP- 36 - HB2 ASP- 36 3.26 +/- 0.57 54.035% * 76.5553% (0.36 10.0 3.08 15.69) = 80.674% kept O HN ASP- 36 - HB3 ASP- 36 3.57 +/- 0.34 42.475% * 23.3290% (0.11 10.0 3.08 15.69) = 19.324% kept HN GLN 102 - HB2 ASP- 36 19.72 +/- 4.16 0.919% * 0.0724% (0.34 1.0 0.02 0.02) = 0.001% HN GLN 102 - HB3 ASP- 36 19.22 +/- 4.04 0.677% * 0.0221% (0.10 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB2 ASP- 36 14.63 +/- 2.47 0.910% * 0.0163% (0.08 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 36 14.14 +/- 2.51 0.984% * 0.0050% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3690 (7.75, 2.53, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.321, support = 2.87, residual support = 21.0: HN ALA 37 - HB2 ASP- 36 3.45 +/- 0.86 43.315% * 76.2687% (0.39 2.87 20.97) = 73.084% kept HN ALA 37 - HB3 ASP- 36 3.21 +/- 0.91 52.307% * 23.2416% (0.12 2.87 20.97) = 26.895% kept HN ALA 42 - HB2 ASP- 36 12.45 +/- 1.62 1.761% * 0.3753% (0.28 0.02 0.02) = 0.015% HN ALA 42 - HB3 ASP- 36 11.78 +/- 1.91 2.617% * 0.1144% (0.08 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3691 (7.75, 2.64, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.0789, support = 2.87, residual support = 21.0: HN ALA 37 - HB3 ASP- 36 3.21 +/- 0.91 95.376% * 99.5103% (0.08 2.87 20.97) = 99.976% kept HN ALA 42 - HB3 ASP- 36 11.78 +/- 1.91 4.624% * 0.4897% (0.06 0.02 0.02) = 0.024% 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 = 0.585, support = 4.26, residual support = 26.4: HN PHE 21 - HB ILE 29 3.92 +/- 1.54 54.342% * 39.2023% (0.50 4.04 43.46) = 50.601% kept HN ARG+ 22 - HB ILE 29 5.18 +/- 1.18 35.137% * 58.9134% (0.67 4.50 8.91) = 49.169% kept HN LEU 17 - HB ILE 29 10.17 +/- 2.69 6.435% * 1.3246% (0.71 0.10 7.22) = 0.202% kept HN MET 97 - HB ILE 29 11.71 +/- 2.39 2.432% * 0.3243% (0.83 0.02 0.02) = 0.019% HN THR 96 - HB ILE 29 13.63 +/- 2.79 1.654% * 0.2355% (0.61 0.02 0.02) = 0.009% 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 = 0.436, support = 3.31, residual support = 24.7: HN LEU 43 - HB ILE 68 5.06 +/- 1.13 56.526% * 79.1424% (0.44 3.76 29.70) = 83.147% kept HN LYS+ 72 - HB ILE 68 6.53 +/- 2.10 43.474% * 20.8576% (0.41 1.06 0.26) = 16.853% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3696 (7.01, 1.17, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 3.9, residual support = 6.92: QE PHE 21 - HB ILE 68 4.57 +/- 1.51 100.000% *100.0000% (0.11 3.90 6.92) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.24 A, kept. Peak 3697 (6.88, 1.17, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.551, support = 1.4, residual support = 6.92: QD PHE 21 - HB ILE 68 5.20 +/- 1.54 53.393% * 77.0120% (0.64 1.40 6.92) = 79.330% kept HZ PHE 21 - HB ILE 68 5.71 +/- 1.93 46.607% * 22.9880% (0.19 1.42 6.92) = 20.670% kept Distance limit 5.50 A violated in 1 structures by 0.14 A, kept. Peak 3698 (7.97, 2.11, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.414, support = 5.45, residual support = 50.5: O HN LEU 43 - HB3 LEU 43 3.07 +/- 0.34 48.968% * 61.0067% (0.48 10.0 5.34 50.54) = 63.480% kept O HN LEU 43 - HB2 LEU 43 3.22 +/- 0.31 44.173% * 38.8996% (0.30 10.0 5.64 50.54) = 36.514% kept HN LYS+ 72 - HB3 LEU 43 9.35 +/- 2.25 3.146% * 0.0572% (0.45 1.0 0.02 0.02) = 0.004% HN LYS+ 72 - HB2 LEU 43 8.99 +/- 2.25 3.713% * 0.0365% (0.28 1.0 0.02 0.02) = 0.003% 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 = 0.151, support = 2.25, residual support = 9.48: QE PHE 21 - HB3 LEU 43 3.99 +/- 1.05 45.759% * 55.3180% (0.18 1.99 9.48) = 51.087% kept QE PHE 21 - HB2 LEU 43 3.76 +/- 1.36 54.241% * 44.6820% (0.12 2.53 9.48) = 48.913% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3700 (6.88, 2.11, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 2.15, residual support = 9.48: QD PHE 21 - HB3 LEU 43 4.46 +/- 1.73 27.861% * 47.6690% (0.74 1.96 9.48) = 52.159% kept QD PHE 21 - HB2 LEU 43 4.31 +/- 1.36 23.311% * 39.4576% (0.47 2.54 9.48) = 36.123% kept HZ PHE 21 - HB3 LEU 43 4.83 +/- 1.46 19.766% * 8.1477% (0.13 1.90 9.48) = 6.325% kept HZ PHE 21 - HB2 LEU 43 4.57 +/- 1.94 29.062% * 4.7257% (0.08 1.73 9.48) = 5.394% kept Distance limit 5.50 A violated in 0 structures by 0.00 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 = 2.71, residual support = 9.5: HN THR 79 - HB3 ASP- 82 5.57 +/- 1.78 74.417% * 97.7530% (0.11 2.71 9.53) = 99.769% kept HN GLY 30 - HB3 ASP- 82 16.79 +/- 5.92 16.356% * 0.5924% (0.09 0.02 0.02) = 0.133% kept HN LYS+ 66 - HB3 ASP- 82 16.95 +/- 4.52 6.744% * 0.7203% (0.11 0.02 0.02) = 0.067% HN GLU- 54 - HB3 ASP- 82 21.85 +/- 4.43 2.483% * 0.9342% (0.14 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 6 structures by 0.79 A, kept. Peak 3704 (9.05, 2.17, 41.26 ppm): 4 chemical-shift based assignments, quality = 0.123, support = 2.3, residual support = 9.44: HN THR 79 - HB2 ASP- 82 6.58 +/- 1.49 69.115% * 95.2716% (0.12 2.32 9.53) = 99.089% kept HN GLY 30 - HB2 ASP- 82 16.21 +/- 5.77 16.895% * 2.8417% (0.10 0.08 0.02) = 0.722% kept HN LYS+ 66 - HB2 ASP- 82 16.85 +/- 4.27 9.852% * 0.8214% (0.12 0.02 0.02) = 0.122% kept HN GLU- 54 - HB2 ASP- 82 21.36 +/- 4.34 4.138% * 1.0653% (0.16 0.02 0.02) = 0.066% Distance limit 5.50 A violated in 7 structures by 1.18 A, kept. Peak 3705 (8.26, 2.72, 41.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3706 (8.26, 2.53, 41.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3707 (4.86, 2.53, 41.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3708 (4.86, 2.72, 41.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 18 chemical-shift based assignments, quality = 0.587, support = 3.89, residual support = 52.1: O QD PHE 34 - HB3 PHE 34 2.48 +/- 0.15 64.062% * 77.2728% (0.58 10.0 3.95 52.14) = 96.488% kept QE PHE 34 - HB3 PHE 34 4.48 +/- 0.04 10.947% * 11.5202% (0.80 1.0 2.17 52.14) = 2.458% kept HZ PHE 34 - HB3 PHE 34 5.84 +/- 0.00 4.955% * 10.8606% (0.80 1.0 2.04 52.14) = 1.049% kept HN ARG+ 84 - HE3 LYS+ 72 10.37 +/- 3.18 7.940% * 0.0093% (0.07 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HE3 LYS+ 108 20.39 +/- 8.43 5.563% * 0.0060% (0.05 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB3 PHE 34 14.29 +/- 2.19 0.446% * 0.0688% (0.52 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HB3 PHE 34 17.28 +/- 2.68 0.254% * 0.1064% (0.80 1.0 0.02 0.02) = 0.001% QE PHE 34 - HE3 LYS+ 72 11.14 +/- 2.56 1.417% * 0.0154% (0.12 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 PHE 34 17.09 +/- 2.75 0.264% * 0.0645% (0.48 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 72 13.03 +/- 3.18 0.869% * 0.0154% (0.12 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 72 11.40 +/- 2.03 1.040% * 0.0112% (0.08 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 72 15.65 +/- 3.46 0.806% * 0.0099% (0.07 1.0 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 108 20.04 +/- 6.04 0.341% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 72 20.97 +/- 2.65 0.123% * 0.0154% (0.12 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 108 22.60 +/- 6.88 0.267% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 108 20.37 +/- 5.99 0.283% * 0.0044% (0.03 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 108 24.58 +/- 8.17 0.239% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 108 22.28 +/- 6.87 0.183% * 0.0039% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3711 (8.77, 3.17, 42.79 ppm): 12 chemical-shift based assignments, quality = 0.639, support = 4.22, residual support = 52.1: O HN PHE 34 - HB3 PHE 34 2.86 +/- 0.63 66.326% * 99.4217% (0.64 10.0 4.22 52.14) = 99.947% kept HN SER 69 - HB3 PHE 34 8.68 +/- 2.25 7.321% * 0.3946% (0.52 1.0 0.10 0.02) = 0.044% HN THR 95 - HB3 PHE 34 11.03 +/- 3.13 3.006% * 0.1037% (0.67 1.0 0.02 0.02) = 0.005% HN THR 95 - HE3 LYS+ 72 6.61 +/- 1.55 12.864% * 0.0150% (0.10 1.0 0.02 3.40) = 0.003% HN SER 69 - HE3 LYS+ 72 9.66 +/- 2.04 3.573% * 0.0116% (0.07 1.0 0.02 0.59) = 0.001% HN PHE 34 - HE3 LYS+ 72 13.88 +/- 2.82 0.910% * 0.0144% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 72 18.07 +/- 6.61 3.908% * 0.0028% (0.02 1.0 0.02 0.12) = 0.000% HN VAL 62 - HB3 PHE 34 19.14 +/- 3.74 0.416% * 0.0192% (0.12 1.0 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 108 22.90 +/- 7.43 0.346% * 0.0056% (0.04 1.0 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 108 22.37 +/- 5.15 0.247% * 0.0045% (0.03 1.0 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 108 26.68 +/- 6.61 0.171% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 108 23.03 +/- 7.82 0.912% * 0.0011% (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 3712 (8.78, 2.60, 42.79 ppm): 3 chemical-shift based assignments, quality = 0.362, support = 4.14, residual support = 52.1: O HN PHE 34 - HB2 PHE 34 3.31 +/- 0.50 87.213% * 97.8728% (0.36 10.0 4.14 52.14) = 99.900% kept HN THR 95 - HB2 PHE 34 11.99 +/- 3.07 3.523% * 1.9416% (0.74 1.0 0.19 0.02) = 0.080% HN SER 69 - HB2 PHE 34 9.42 +/- 2.28 9.264% * 0.1856% (0.69 1.0 0.02 0.02) = 0.020% 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): 4 chemical-shift based assignments, quality = 0.145, support = 0.02, residual support = 0.0367: HA GLU- 107 - HB2 LEU 23 20.05 +/- 5.38 16.675% * 45.0401% (0.23 0.02 0.02) = 37.146% kept HA GLU- 107 - HB ILE 29 20.07 +/- 4.99 15.975% * 29.3562% (0.15 0.02 0.02) = 23.196% kept HA MET 97 - HB ILE 29 11.75 +/- 2.44 44.863% * 10.1030% (0.05 0.02 0.02) = 22.418% kept HA MET 97 - HB2 LEU 23 15.53 +/- 2.13 22.487% * 15.5007% (0.08 0.02 0.12) = 17.240% kept Distance limit 5.50 A violated in 20 structures by 5.21 A, eliminated. Peak unassigned. Peak 3717 (2.72, 1.93, 41.57 ppm): 4 chemical-shift based assignments, quality = 0.164, support = 3.28, residual support = 28.7: HB3 PHE 21 - HB ILE 29 4.15 +/- 1.43 48.018% * 40.7850% (0.16 3.83 43.46) = 64.450% kept HE3 LYS+ 20 - HB ILE 29 7.36 +/- 2.60 27.787% * 18.8296% (0.09 3.10 2.09) = 17.219% kept HB3 PHE 21 - HB2 LEU 23 6.21 +/- 1.07 20.080% * 24.4800% (0.25 1.50 1.94) = 16.177% kept HE3 LYS+ 20 - HB2 LEU 23 11.10 +/- 2.29 4.114% * 15.9054% (0.14 1.71 0.57) = 2.153% kept 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 = 0.437, support = 3.87, residual support = 40.4: O T QD2 LEU 23 - HB2 LEU 23 2.83 +/- 0.36 72.431% * 58.5854% (0.47 10.0 10.00 4.23 48.33) = 78.798% kept T QD2 LEU 23 - HB ILE 29 4.75 +/- 1.31 27.569% * 41.4146% (0.33 1.0 10.00 2.51 10.96) = 21.202% 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 = 0.223, support = 3.08, residual support = 42.8: O T QD1 LEU 23 - HB2 LEU 23 2.47 +/- 0.39 80.278% * 58.5854% (0.23 10.0 10.00 3.11 48.33) = 85.203% kept T QD1 LEU 23 - HB ILE 29 5.07 +/- 1.37 19.722% * 41.4146% (0.16 1.0 10.00 2.89 10.96) = 14.797% 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): 2 chemical-shift based assignments, quality = 0.0924, support = 0.02, residual support = 0.02: HA LYS+ 72 - HB3 ASP- 82 10.39 +/- 2.63 74.880% * 38.2252% (0.08 0.02 0.02) = 64.845% kept HA ASP- 25 - HB3 ASP- 82 22.46 +/- 6.73 25.120% * 61.7748% (0.12 0.02 0.02) = 35.155% kept Distance limit 5.50 A violated in 17 structures by 4.52 A, eliminated. Peak unassigned. Peak 3723 (-0.07, 2.10, 41.75 ppm): 4 chemical-shift based assignments, quality = 0.123, support = 4.27, residual support = 49.7: O T QD1 LEU 43 - HB3 LEU 43 2.65 +/- 0.47 42.817% * 44.2404% (0.13 10.0 10.00 4.28 50.54) = 50.979% kept O T QD1 LEU 43 - HB2 LEU 43 2.45 +/- 0.41 50.931% * 34.4545% (0.10 10.0 10.00 4.38 50.54) = 47.227% kept QD1 LEU 74 - HB3 LEU 43 8.50 +/- 2.55 3.131% * 15.5846% (0.61 1.0 1.00 1.47 4.17) = 1.313% kept QD1 LEU 74 - HB2 LEU 43 8.20 +/- 2.17 3.122% * 5.7204% (0.48 1.0 1.00 0.69 4.17) = 0.481% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3724 (2.12, 2.10, 41.75 ppm): 2 diagonal assignments: HB3 LEU 43 - HB3 LEU 43 (0.79) kept HB2 LEU 43 - HB2 LEU 43 (0.11) kept Peak 3725 (3.75, 2.10, 41.75 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 3.39, residual support = 50.5: O HA LEU 43 - HB2 LEU 43 2.43 +/- 0.27 55.165% * 43.6826% (0.56 10.0 2.94 50.54) = 50.073% kept O HA LEU 43 - HB3 LEU 43 2.68 +/- 0.30 42.835% * 56.0896% (0.73 10.0 3.83 50.54) = 49.925% kept HB3 SER 27 - HB3 LEU 43 12.45 +/- 2.90 0.768% * 0.0561% (0.73 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HB2 LEU 43 12.11 +/- 2.56 0.689% * 0.0437% (0.56 1.0 0.02 0.02) = 0.001% HD3 PRO 104 - HB3 LEU 43 16.34 +/- 2.77 0.279% * 0.0719% (0.93 1.0 0.02 0.02) = 0.000% HD3 PRO 104 - HB2 LEU 43 15.91 +/- 2.54 0.264% * 0.0560% (0.72 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): 12 chemical-shift based assignments, quality = 0.433, support = 2.26, residual support = 5.68: T HA VAL 40 - HB2 LEU 43 4.91 +/- 0.94 18.948% * 65.4392% (0.39 10.00 2.46 6.32) = 75.458% kept HA VAL 40 - HB3 LEU 43 4.50 +/- 0.80 21.660% * 7.8647% (0.50 1.00 1.87 6.32) = 10.366% kept HD3 PRO 31 - HB2 LEU 43 7.01 +/- 1.99 11.216% * 8.8904% (0.64 1.00 1.65 2.31) = 6.068% kept HD3 PRO 31 - HB3 LEU 43 7.29 +/- 2.21 7.157% * 11.2851% (0.82 1.00 1.63 2.31) = 4.915% kept HB3 SER 69 - HB3 LEU 43 7.67 +/- 2.32 10.590% * 2.2777% (0.24 1.00 1.14 0.02) = 1.468% kept HB3 SER 69 - HB2 LEU 43 7.34 +/- 1.90 8.724% * 1.8170% (0.18 1.00 1.17 0.02) = 0.965% kept HA1 GLY 30 - HB3 LEU 43 8.17 +/- 2.48 5.161% * 1.1088% (0.50 1.00 0.26 0.02) = 0.348% kept HA1 GLY 30 - HB2 LEU 43 7.90 +/- 2.36 5.706% * 0.9733% (0.39 1.00 0.30 0.02) = 0.338% kept HA1 GLY 71 - HB3 LEU 43 10.18 +/- 2.73 5.195% * 0.1334% (0.79 1.00 0.02 0.02) = 0.042% HA1 GLY 71 - HB2 LEU 43 9.87 +/- 2.60 4.094% * 0.1039% (0.62 1.00 0.02 0.02) = 0.026% HA VAL 80 - HB3 LEU 43 15.26 +/- 2.95 0.776% * 0.0599% (0.36 1.00 0.02 0.02) = 0.003% HA VAL 80 - HB2 LEU 43 15.05 +/- 2.61 0.773% * 0.0467% (0.28 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3727 (3.49, 1.16, 41.79 ppm): 5 chemical-shift based assignments, quality = 0.237, support = 1.95, residual support = 5.1: HB3 SER 69 - HB ILE 68 6.21 +/- 0.24 24.692% * 55.3888% (0.23 2.55 6.51) = 62.890% kept HA1 GLY 30 - HB ILE 68 8.18 +/- 2.76 17.989% * 32.0771% (0.31 1.11 2.61) = 26.534% kept HD3 PRO 31 - HB ILE 68 7.19 +/- 1.49 17.757% * 5.9051% (0.12 0.53 6.37) = 4.822% kept HA1 GLY 71 - HB ILE 68 7.82 +/- 2.01 18.314% * 5.3589% (0.11 0.52 0.02) = 4.513% kept HA VAL 40 - HB ILE 68 7.12 +/- 1.55 21.248% * 1.2701% (0.04 0.31 0.02) = 1.241% kept Distance limit 5.50 A violated in 0 structures by 0.05 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): 4 chemical-shift based assignments, quality = 0.0608, support = 0.217, residual support = 5.92: HD2 PRO 52 - HD2 ARG+ 53 7.20 +/- 2.06 58.330% * 69.6808% (0.06 0.24 6.54) = 90.559% kept HA LEU 43 - HD2 ARG+ 53 13.45 +/- 3.17 22.132% * 9.3287% (0.09 0.02 0.02) = 4.600% kept HA LEU 43 - HD3 ARG+ 84 14.93 +/- 2.62 12.327% * 12.8785% (0.12 0.02 0.02) = 3.537% kept HD2 PRO 52 - HD3 ARG+ 84 21.70 +/- 4.82 7.212% * 8.1120% (0.08 0.02 0.02) = 1.303% kept Distance limit 5.50 A violated in 12 structures by 1.80 A, kept. Peak 3731 (2.63, 2.64, 43.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3732 (2.63, 2.46, 43.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3733 (2.46, 2.46, 43.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3734 (2.47, 2.64, 43.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3735 (1.63, 2.65, 41.23 ppm): 9 chemical-shift based assignments, quality = 0.142, support = 2.16, residual support = 2.53: HG3 LYS+ 78 - HB3 ASP- 82 6.34 +/- 2.85 33.961% * 55.2574% (0.17 2.29 2.54) = 65.755% kept HG3 ARG+ 84 - HB3 ASP- 82 5.54 +/- 1.32 31.907% * 21.7658% (0.07 2.34 3.34) = 24.334% kept HB3 ARG+ 22 - HB3 ASP- 82 18.76 +/- 6.58 15.417% * 17.4512% (0.14 0.89 0.50) = 9.427% kept HG LEU 23 - HB3 ASP- 82 19.84 +/- 6.40 1.877% * 2.9930% (0.25 0.08 0.16) = 0.197% kept HB ILE 100 - HB3 ASP- 82 16.51 +/- 5.62 3.958% * 0.6891% (0.24 0.02 0.02) = 0.096% HG12 ILE 101 - HB3 ASP- 82 16.96 +/- 5.54 3.366% * 0.6891% (0.24 0.02 0.02) = 0.081% HB2 LEU 67 - HB3 ASP- 82 14.21 +/- 3.81 2.599% * 0.6891% (0.24 0.02 0.02) = 0.063% HB3 MET 97 - HB3 ASP- 82 16.64 +/- 3.64 2.280% * 0.3347% (0.12 0.02 0.02) = 0.027% HB3 LEU 17 - HB3 ASP- 82 14.79 +/- 4.75 4.635% * 0.1307% (0.05 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Not enough quality. Peak unassigned. Peak 3736 (1.64, 2.17, 41.26 ppm): 8 chemical-shift based assignments, quality = 0.178, support = 2.21, residual support = 2.58: HG3 ARG+ 84 - HB2 ASP- 82 4.64 +/- 1.55 42.472% * 33.2238% (0.17 2.41 3.34) = 57.716% kept HG3 LYS+ 78 - HB2 ASP- 82 7.29 +/- 2.55 23.279% * 23.4171% (0.11 2.62 2.54) = 22.297% kept HB3 ARG+ 22 - HB2 ASP- 82 18.09 +/- 6.63 15.988% * 27.0510% (0.27 1.24 0.50) = 17.690% kept HG LEU 23 - HB2 ASP- 82 19.11 +/- 6.58 3.418% * 14.8929% (0.24 0.78 0.16) = 2.082% kept HB ILE 100 - HB2 ASP- 82 16.12 +/- 5.51 5.485% * 0.3385% (0.21 0.02 0.02) = 0.076% HB3 MET 97 - HB2 ASP- 82 16.22 +/- 3.74 3.694% * 0.3998% (0.25 0.02 0.02) = 0.060% HB2 LEU 67 - HB2 ASP- 82 13.90 +/- 3.61 3.324% * 0.3385% (0.21 0.02 0.02) = 0.046% HG12 ILE 101 - HB2 ASP- 82 16.54 +/- 5.34 2.341% * 0.3385% (0.21 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3739 (0.28, 1.93, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.827, support = 4.23, residual support = 48.3: O T QD2 LEU 23 - HB2 LEU 23 2.83 +/- 0.36 100.000% *100.0000% (0.83 10.0 10.00 4.23 48.33) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3740 (0.28, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3741 (1.93, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3742 (1.75, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3743 (1.93, 1.93, 41.87 ppm): 1 diagonal assignment: HB2 LEU 23 - HB2 LEU 23 (0.78) kept Peak 3744 (1.75, 1.93, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 1.94, residual support = 3.71: HB3 GLU- 50 - HB2 LEU 23 5.27 +/- 3.06 49.160% * 86.4600% (0.55 2.01 3.92) = 94.585% kept HB ILE 48 - HB2 LEU 23 10.42 +/- 3.12 22.623% * 10.0223% (0.19 0.68 0.02) = 5.046% kept HB3 GLU- 18 - HB2 LEU 23 15.92 +/- 2.37 5.160% * 1.1508% (0.73 0.02 0.02) = 0.132% kept HB3 ARG+ 53 - HB2 LEU 23 8.86 +/- 2.16 17.732% * 0.2954% (0.19 0.02 0.02) = 0.117% kept HB2 ARG+ 84 - HB2 LEU 23 17.71 +/- 5.24 3.246% * 0.9634% (0.61 0.02 0.02) = 0.070% HB VAL 94 - HB2 LEU 23 18.21 +/- 2.70 2.080% * 1.1081% (0.70 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 2 structures by 0.32 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): 5 chemical-shift based assignments, quality = 0.348, support = 3.07, residual support = 37.5: O HN ASP- 28 - HB2 ASP- 28 3.69 +/- 0.30 81.233% * 98.9711% (0.35 10.0 3.07 37.54) = 99.921% kept HN VAL 99 - HB2 ASP- 28 10.74 +/- 2.62 7.076% * 0.8040% (0.45 1.0 0.12 0.02) = 0.071% HN ASN 76 - HB2 ASP- 28 15.34 +/- 5.00 8.114% * 0.0421% (0.15 1.0 0.02 0.02) = 0.004% HN ALA 91 - HB2 ASP- 28 16.34 +/- 3.85 1.720% * 0.1363% (0.48 1.0 0.02 0.02) = 0.003% HN ASN 89 - HB2 ASP- 28 16.56 +/- 4.13 1.857% * 0.0465% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3748 (9.31, 2.13, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.424, support = 4.56, residual support = 30.8: HN ILE 29 - HB2 ASP- 28 3.73 +/- 0.52 78.984% * 89.4062% (0.43 4.67 31.81) = 96.944% kept HN LEU 23 - HB2 ASP- 28 6.72 +/- 1.55 21.016% * 10.5938% (0.23 1.02 0.27) = 3.056% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3749 (9.31, 2.39, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.425, support = 5.97, residual support = 31.0: HN ILE 29 - HB3 ASP- 28 3.49 +/- 0.63 80.829% * 89.8429% (0.43 6.10 31.81) = 97.389% kept HN LEU 23 - HB3 ASP- 28 6.61 +/- 1.48 19.171% * 10.1571% (0.23 1.27 0.27) = 2.611% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3750 (8.51, 1.35, 45.37 ppm): 1 chemical-shift based assignment, quality = 0.0954, support = 6.93, residual support = 60.2: HN GLU- 18 - HB2 LEU 17 3.54 +/- 0.73 100.000% *100.0000% (0.10 6.93 60.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3751 (8.52, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3752 (3.97, 3.98, 45.56 ppm): 1 diagonal assignment: HA1 GLY 92 - HA1 GLY 92 (0.28) kept Peak 3753 (7.83, 3.98, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.129, support = 2.83, residual support = 14.9: O HN ALA 93 - HA1 GLY 92 3.36 +/- 0.32 90.734% * 99.4325% (0.13 10.0 2.84 14.87) = 99.965% kept HN LYS+ 63 - HA1 GLY 92 19.83 +/- 7.11 8.710% * 0.3505% (0.46 1.0 0.02 0.02) = 0.034% HN LYS+ 55 - HA1 GLY 92 23.39 +/- 4.75 0.555% * 0.2169% (0.28 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3754 (7.83, 3.82, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.149, support = 2.48, residual support = 14.8: O HN ALA 93 - HA2 GLY 92 3.21 +/- 0.28 96.509% * 88.7519% (0.15 10.0 2.49 14.87) = 99.612% kept HN LYS+ 63 - HA2 GLY 92 20.24 +/- 6.68 3.007% * 11.0544% (0.52 1.0 0.71 0.02) = 0.387% kept HN LYS+ 55 - HA2 GLY 92 23.73 +/- 4.61 0.484% * 0.1936% (0.32 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3755 (8.46, 3.82, 45.56 ppm): 5 chemical-shift based assignments, quality = 0.459, support = 2.6, residual support = 10.3: O HN GLY 92 - HA2 GLY 92 2.60 +/- 0.25 91.823% * 99.7397% (0.46 10.0 2.60 10.27) = 99.992% kept HN GLU- 107 - HA2 GLY 92 26.11 +/- 7.72 4.392% * 0.1140% (0.52 1.0 0.02 0.02) = 0.005% HN LEU 74 - HA2 GLY 92 11.72 +/- 2.58 1.725% * 0.0835% (0.38 1.0 0.02 0.02) = 0.002% HN GLU- 18 - HA2 GLY 92 13.20 +/- 4.98 1.854% * 0.0473% (0.22 1.0 0.02 0.02) = 0.001% HN ARG+ 53 - HA2 GLY 92 23.96 +/- 4.39 0.206% * 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 3756 (7.97, 3.46, 45.56 ppm): 2 chemical-shift based assignments, quality = 0.319, support = 3.59, residual support = 14.8: O HN LYS+ 72 - HA1 GLY 71 2.91 +/- 0.45 93.182% * 99.4185% (0.32 10.0 3.59 14.84) = 99.957% kept HN LEU 43 - HA1 GLY 71 10.79 +/- 2.85 6.818% * 0.5815% (0.30 1.0 0.12 0.02) = 0.043% 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): 6 chemical-shift based assignments, quality = 0.189, support = 4.6, residual support = 50.2: O HN LEU 67 - HB3 LEU 67 3.39 +/- 0.51 70.780% * 91.7367% (0.19 10.0 4.62 51.03) = 98.293% kept HN SER 49 - HB3 LEU 67 8.96 +/- 3.40 14.204% * 7.8601% (0.10 1.0 3.24 0.02) = 1.690% kept HN ASN 89 - HB3 LEU 67 13.84 +/- 4.15 11.509% * 0.0654% (0.14 1.0 0.02 0.02) = 0.011% HN THR 106 - HB3 LEU 67 19.01 +/- 3.25 0.678% * 0.1744% (0.36 1.0 0.02 0.02) = 0.002% HN GLY 58 - HB3 LEU 67 14.11 +/- 1.98 1.648% * 0.0717% (0.15 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HB3 LEU 67 14.83 +/- 3.56 1.181% * 0.0917% (0.19 1.0 0.02 0.02) = 0.002% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 3 chemical-shift based assignments, quality = 0.151, support = 0.02, residual support = 0.02: HB VAL 80 - HD2 PRO 104 19.31 +/- 7.30 32.912% * 60.0420% (0.20 0.02 0.02) = 58.505% kept HG2 GLU- 56 - HD2 PRO 104 15.69 +/- 6.86 40.045% * 24.6840% (0.08 0.02 0.02) = 29.266% kept HB2 PRO 86 - HD2 PRO 104 21.79 +/- 7.69 27.043% * 15.2740% (0.05 0.02 0.02) = 12.229% kept Distance limit 5.50 A violated in 17 structures by 5.46 A, eliminated. Peak unassigned. Peak 3768 (1.36, 3.46, 50.99 ppm): 10 chemical-shift based assignments, quality = 0.348, support = 3.29, residual support = 13.7: HB3 LYS+ 20 - HD3 PRO 31 4.52 +/- 1.42 19.885% * 35.4261% (0.40 3.60 15.64) = 39.670% kept HB2 LYS+ 20 - HD3 PRO 31 4.45 +/- 1.41 20.411% * 24.9478% (0.24 4.17 15.64) = 28.676% kept HG3 LYS+ 20 - HD3 PRO 31 5.16 +/- 1.87 13.613% * 21.0016% (0.32 2.64 15.64) = 16.100% kept HG13 ILE 19 - HD3 PRO 31 6.60 +/- 1.99 15.452% * 17.5060% (0.45 1.59 3.47) = 15.233% kept QB ALA 91 - HD3 PRO 31 10.98 +/- 4.40 11.031% * 0.2453% (0.50 0.02 0.02) = 0.152% kept HG3 ARG+ 22 - HD3 PRO 31 9.22 +/- 3.05 6.686% * 0.2269% (0.46 0.02 0.02) = 0.085% HB2 LEU 17 - HD3 PRO 31 8.45 +/- 2.90 8.255% * 0.0923% (0.19 0.02 0.22) = 0.043% QG2 THR 39 - HD3 PRO 31 10.18 +/- 1.96 3.367% * 0.1392% (0.28 0.02 0.02) = 0.026% HG2 LYS+ 78 - HD3 PRO 31 16.90 +/- 4.49 0.949% * 0.1879% (0.38 0.02 0.02) = 0.010% HG3 LYS+ 81 - HD3 PRO 31 19.44 +/- 4.62 0.351% * 0.2269% (0.46 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3769 (1.36, 3.58, 50.95 ppm): 20 chemical-shift based assignments, quality = 0.287, support = 2.93, residual support = 13.6: HB3 LYS+ 20 - HD2 PRO 31 4.89 +/- 1.47 16.683% * 45.1622% (0.31 4.00 15.64) = 49.601% kept HB2 LYS+ 20 - HD2 PRO 31 4.69 +/- 1.39 18.335% * 15.4988% (0.19 2.26 15.64) = 18.707% kept HG13 ILE 19 - HD2 PRO 31 6.74 +/- 1.76 14.224% * 16.9561% (0.35 1.34 3.47) = 15.877% kept HG3 LYS+ 20 - HD2 PRO 31 5.63 +/- 1.85 12.424% * 18.6552% (0.25 2.05 15.64) = 15.258% kept QB ALA 91 - HD2 PRO 31 10.74 +/- 4.33 11.340% * 0.2811% (0.39 0.02 0.02) = 0.210% kept HG3 ARG+ 22 - HD2 PRO 31 9.58 +/- 2.89 5.751% * 0.2601% (0.36 0.02 0.02) = 0.098% HB2 LEU 17 - HD2 PRO 31 8.56 +/- 3.06 7.596% * 0.1057% (0.15 0.02 0.22) = 0.053% QG2 THR 39 - HD2 PRO 31 10.10 +/- 2.01 2.925% * 0.1595% (0.22 0.02 0.02) = 0.031% HG2 LYS+ 78 - HD2 PRO 104 18.46 +/- 8.41 1.678% * 0.2532% (0.35 0.02 0.02) = 0.028% QB ALA 91 - HD2 PRO 104 17.43 +/- 3.92 0.869% * 0.3306% (0.46 0.02 0.02) = 0.019% HG2 LYS+ 78 - HD2 PRO 31 16.48 +/- 4.71 1.302% * 0.2153% (0.30 0.02 0.02) = 0.018% HB3 LYS+ 20 - HD2 PRO 104 15.02 +/- 3.52 1.010% * 0.2653% (0.37 0.02 0.02) = 0.018% HG3 ARG+ 22 - HD2 PRO 104 16.97 +/- 4.45 0.783% * 0.3059% (0.43 0.02 0.02) = 0.016% HG3 LYS+ 20 - HD2 PRO 104 14.57 +/- 3.25 0.848% * 0.2144% (0.30 0.02 0.02) = 0.012% HG13 ILE 19 - HD2 PRO 104 16.38 +/- 3.00 0.608% * 0.2972% (0.41 0.02 0.02) = 0.012% HB2 LYS+ 20 - HD2 PRO 104 14.59 +/- 3.36 1.059% * 0.1613% (0.22 0.02 0.02) = 0.011% HB2 LEU 17 - HD2 PRO 104 17.83 +/- 5.69 1.255% * 0.1244% (0.17 0.02 0.02) = 0.010% QG2 THR 39 - HD2 PRO 104 16.16 +/- 3.19 0.621% * 0.1876% (0.26 0.02 0.02) = 0.008% HG3 LYS+ 81 - HD2 PRO 31 18.98 +/- 4.90 0.421% * 0.2601% (0.36 0.02 0.02) = 0.007% HG3 LYS+ 81 - HD2 PRO 104 21.89 +/- 7.34 0.267% * 0.3059% (0.43 0.02 0.02) = 0.005% 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): 3 chemical-shift based assignments, quality = 0.0482, support = 1.36, residual support = 2.2: HA LEU 43 - HD3 PRO 31 7.57 +/- 2.09 53.330% * 91.0186% (0.04 1.43 2.31) = 95.252% kept HB3 SER 27 - HD3 PRO 31 9.98 +/- 1.70 33.432% * 6.0935% (0.20 0.02 0.02) = 3.998% kept HD3 PRO 104 - HD3 PRO 31 16.46 +/- 3.66 13.238% * 2.8880% (0.09 0.02 0.02) = 0.750% kept Distance limit 5.14 A violated in 14 structures by 1.97 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 = 0.16, support = 0.02, residual support = 0.02: HN TRP 51 - QD1 ILE 101 12.13 +/- 2.46 51.179% * 59.2264% (0.18 0.02 0.02) = 60.361% kept HH2 TRP 51 - QD1 ILE 101 12.44 +/- 3.11 48.821% * 40.7736% (0.13 0.02 0.02) = 39.639% kept Distance limit 5.50 A violated in 20 structures by 5.04 A, eliminated. Peak unassigned. Peak 3776 (7.55, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.0937, support = 1.17, residual support = 1.59: HN VAL 65 - QD1 ILE 101 10.12 +/- 4.93 62.176% * 89.4084% (0.10 1.24 1.70) = 93.278% kept HN ASP- 82 - QD1 ILE 101 14.49 +/- 4.02 37.824% * 10.5916% (0.06 0.23 0.02) = 6.722% kept Distance limit 5.50 A violated in 14 structures by 3.29 A, kept. Not enough quality. Peak unassigned. Peak 3777 (8.74, 0.55, 10.88 ppm): 5 chemical-shift based assignments, quality = 0.182, support = 5.89, residual support = 38.6: HN ILE 101 - QD1 ILE 101 1.99 +/- 0.59 92.157% * 99.2069% (0.18 5.89 38.65) = 99.980% kept HN GLU- 56 - QD1 ILE 101 12.81 +/- 4.43 3.402% * 0.3345% (0.18 0.02 0.02) = 0.012% HN VAL 62 - QD1 ILE 101 12.72 +/- 4.45 1.605% * 0.3192% (0.17 0.02 0.02) = 0.006% HN PHE 34 - QD1 ILE 101 11.40 +/- 2.46 1.162% * 0.0938% (0.05 0.02 0.02) = 0.001% HN VAL 40 - QD1 ILE 101 13.05 +/- 2.81 1.674% * 0.0457% (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 = 4.64, residual support = 29.3: HN GLN 102 - QD1 ILE 101 4.20 +/- 0.47 95.811% * 99.8926% (0.18 4.64 29.26) = 99.995% kept HN ASP- 36 - QD1 ILE 101 14.53 +/- 2.74 4.189% * 0.1074% (0.05 0.02 0.02) = 0.005% 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 = 0.0669, support = 2.22, residual support = 5.15: HN LYS+ 66 - QD1 ILE 101 8.69 +/- 4.93 66.987% * 83.1951% (0.07 2.38 5.66) = 90.946% kept HN GLU- 54 - QD1 ILE 101 13.61 +/- 3.14 33.013% * 16.8049% (0.05 0.65 0.02) = 9.054% kept Distance limit 5.50 A violated in 7 structures by 2.51 A, kept. Peak 3780 (8.82, 4.39, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.645, support = 2.73, residual support = 19.4: O HN ASN 57 - HA ASN 57 2.59 +/- 0.30 91.679% * 99.3750% (0.65 10.0 2.73 19.37) = 99.956% kept HN LYS+ 60 - HA ASN 57 7.98 +/- 1.40 7.665% * 0.5166% (0.74 1.0 0.09 0.02) = 0.043% HN LYS+ 32 - HA ASN 57 19.20 +/- 5.11 0.656% * 0.1084% (0.70 1.0 0.02 0.02) = 0.001% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 3781 (8.23, 4.39, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.644, support = 3.06, residual support = 16.7: O HN GLY 58 - HA ASN 57 2.97 +/- 0.50 79.030% * 94.7248% (0.65 10.0 3.08 16.85) = 99.262% kept HN VAL 105 - HA ASN 57 16.56 +/- 9.41 11.356% * 4.8389% (0.57 1.0 1.16 0.02) = 0.729% kept HN SER 49 - HA ASN 57 12.40 +/- 4.02 2.469% * 0.1054% (0.72 1.0 0.02 0.02) = 0.003% HN VAL 94 - HA ASN 57 23.25 +/- 5.96 2.009% * 0.0874% (0.60 1.0 0.02 0.02) = 0.002% HN LEU 67 - HA ASN 57 14.32 +/- 2.68 1.744% * 0.0835% (0.57 1.0 0.02 0.02) = 0.002% HN GLU- 45 - HA ASN 57 14.35 +/- 2.67 1.160% * 0.0575% (0.39 1.0 0.02 0.02) = 0.001% HN THR 106 - HA ASN 57 19.20 +/- 9.41 1.957% * 0.0191% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA ASN 57 23.61 +/- 5.28 0.276% * 0.0835% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 3782 (4.39, 4.39, 54.16 ppm): 1 diagonal assignment: HA ASN 57 - HA ASN 57 (0.48) kept Peak 3783 (4.13, 0.80, 12.73 ppm): 7 chemical-shift based assignments, quality = 0.597, support = 0.634, residual support = 0.555: HA2 GLY 71 - QD1 ILE 100 10.76 +/- 2.74 21.919% * 66.6922% (0.61 0.78 0.71) = 77.345% kept HB THR 106 - QD1 ILE 100 14.21 +/- 3.66 15.414% * 13.2351% (0.61 0.16 0.02) = 10.794% kept HD2 PRO 59 - QD1 ILE 100 14.60 +/- 3.34 11.133% * 7.9838% (0.72 0.08 0.02) = 4.703% kept HA VAL 105 - QD1 ILE 100 12.12 +/- 2.46 16.637% * 2.9086% (0.24 0.09 0.02) = 2.560% kept HA VAL 87 - QD1 ILE 100 16.29 +/- 3.46 7.639% * 6.0637% (0.19 0.23 0.02) = 2.451% kept HA ARG+ 53 - QD1 ILE 100 14.18 +/- 2.76 10.953% * 1.9105% (0.69 0.02 0.02) = 1.107% kept HA THR 46 - QD1 ILE 100 11.89 +/- 2.44 16.305% * 1.2061% (0.43 0.02 0.02) = 1.040% kept Distance limit 5.50 A violated in 12 structures by 2.31 A, kept. Peak 3784 (4.79, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.245, support = 0.59, residual support = 0.548: HA GLU- 107 - QD1 ILE 100 14.59 +/- 4.75 29.533% * 75.4553% (0.34 0.60 0.26) = 56.302% kept HA MET 97 - QD1 ILE 100 6.17 +/- 1.36 70.467% * 24.5447% (0.12 0.57 0.92) = 43.698% kept Distance limit 5.50 A violated in 1 structures by 0.45 A, kept. Peak 3785 (8.34, 0.80, 12.73 ppm): 5 chemical-shift based assignments, quality = 0.331, support = 0.553, residual support = 0.361: HN GLY 71 - QD1 ILE 100 9.78 +/- 2.64 25.557% * 33.0904% (0.17 0.88 0.71) = 39.852% kept HN LYS+ 108 - QD1 ILE 100 14.77 +/- 4.76 16.190% * 40.5050% (0.37 0.49 0.23) = 30.903% kept HN ALA 103 - QD1 ILE 100 8.78 +/- 1.13 25.112% * 21.8021% (0.50 0.20 0.02) = 25.801% kept HN GLU- 50 - QD1 ILE 100 11.45 +/- 2.08 14.817% * 3.2082% (0.72 0.02 0.02) = 2.240% kept HN ASN 76 - QD1 ILE 100 12.04 +/- 3.66 18.324% * 1.3943% (0.31 0.02 0.02) = 1.204% kept Distance limit 5.50 A violated in 8 structures by 1.34 A, kept. Peak 3786 (8.74, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 3.53, residual support = 12.0: HN ILE 101 - QD1 ILE 100 4.15 +/- 0.83 73.007% * 98.4372% (0.64 3.54 12.06) = 99.832% kept HN PHE 34 - QD1 ILE 100 9.25 +/- 2.39 18.099% * 0.3770% (0.43 0.02 0.02) = 0.095% HN VAL 62 - QD1 ILE 100 13.70 +/- 3.34 4.361% * 0.6526% (0.75 0.02 0.02) = 0.040% HN GLU- 56 - QD1 ILE 100 13.22 +/- 2.94 4.533% * 0.5332% (0.61 0.02 0.02) = 0.034% 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 = 0.736, support = 0.275, residual support = 1.84: HN ILE 68 - QD1 ILE 100 7.30 +/- 3.14 76.036% * 95.1406% (0.74 0.28 1.87) = 98.416% kept HN ASP- 36 - QD1 ILE 100 13.11 +/- 2.66 23.964% * 4.8594% (0.53 0.02 0.02) = 1.584% kept Distance limit 5.50 A violated in 11 structures by 2.28 A, kept. Peak 3789 (9.28, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.461, support = 0.02, residual support = 0.02: HN LEU 23 - QD1 ILE 100 9.21 +/- 1.87 34.740% * 68.0871% (0.61 0.02 0.02) = 53.178% kept HN ILE 29 - QD1 ILE 100 7.27 +/- 2.19 65.260% * 31.9129% (0.29 0.02 0.02) = 46.822% kept Distance limit 5.50 A violated in 8 structures by 1.58 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3790 (8.24, 0.40, 14.05 ppm): 8 chemical-shift based assignments, quality = 0.761, support = 5.84, residual support = 47.7: HN SER 49 - QD1 ILE 48 3.56 +/- 0.97 44.790% * 76.1975% (0.77 6.29 51.50) = 90.745% kept HN LEU 67 - QD1 ILE 48 7.41 +/- 3.11 15.044% * 19.3141% (0.83 1.48 12.60) = 7.726% kept HN GLU- 45 - QD1 ILE 48 6.07 +/- 1.60 15.069% * 3.1518% (0.16 1.21 0.28) = 1.263% kept HN VAL 94 - QD1 ILE 48 11.27 +/- 3.46 11.383% * 0.5886% (0.34 0.11 0.02) = 0.178% kept HN GLY 58 - QD1 ILE 48 11.07 +/- 3.95 10.270% * 0.2600% (0.82 0.02 0.02) = 0.071% HN LYS+ 81 - QD1 ILE 48 13.15 +/- 2.61 1.724% * 0.2618% (0.83 0.02 0.02) = 0.012% HN VAL 105 - QD1 ILE 48 14.96 +/- 3.91 1.030% * 0.0985% (0.31 0.02 0.02) = 0.003% HN THR 106 - QD1 ILE 48 16.95 +/- 4.13 0.689% * 0.1277% (0.40 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3791 (3.16, 0.73, 14.31 ppm): 7 chemical-shift based assignments, quality = 0.464, support = 1.0, residual support = 2.19: T HB3 HIS+ 98 - QD1 ILE 68 7.47 +/- 2.30 23.522% * 94.9301% (0.46 10.00 1.04 2.28) = 95.933% kept HB3 PHE 34 - QD1 ILE 68 6.96 +/- 2.25 26.970% * 2.3222% (0.72 1.00 0.16 0.02) = 2.691% kept HD3 PRO 35 - QD1 ILE 68 9.15 +/- 1.76 9.746% * 1.5772% (0.80 1.00 0.10 0.02) = 0.660% kept HE3 LYS+ 72 - QD1 ILE 68 8.67 +/- 2.15 18.446% * 0.6553% (0.12 1.00 0.28 0.26) = 0.519% kept HD2 ARG+ 53 - QD1 ILE 68 13.33 +/- 2.63 9.374% * 0.2785% (0.69 1.00 0.02 0.02) = 0.112% kept HD3 ARG+ 84 - QD1 ILE 68 11.50 +/- 2.63 10.203% * 0.1830% (0.46 1.00 0.02 0.02) = 0.080% HE3 LYS+ 108 - QD1 ILE 68 18.36 +/- 4.57 1.739% * 0.0537% (0.13 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 1 structures by 0.43 A, kept. Peak 3792 (3.18, 0.69, 14.32 ppm): 8 chemical-shift based assignments, quality = 0.471, support = 1.93, residual support = 30.6: HB3 PHE 34 - QD1 ILE 19 3.54 +/- 0.94 49.744% * 84.9080% (0.49 1.99 32.38) = 94.484% kept HD3 PRO 35 - QD1 ILE 19 5.65 +/- 1.18 17.937% * 11.9690% (0.15 0.90 0.02) = 4.803% kept HB3 PHE 34 - QD1 ILE 68 6.96 +/- 2.25 20.489% * 1.3894% (0.10 0.16 0.02) = 0.637% kept HD3 ARG+ 84 - QD1 ILE 19 14.11 +/- 2.25 1.366% * 1.0549% (0.61 0.02 0.02) = 0.032% HD3 PRO 35 - QD1 ILE 68 9.15 +/- 1.76 4.487% * 0.2659% (0.03 0.10 0.02) = 0.027% HD3 ARG+ 84 - QD1 ILE 68 11.50 +/- 2.63 2.243% * 0.2152% (0.12 0.02 0.02) = 0.011% HD2 ARG+ 53 - QD1 ILE 19 14.69 +/- 2.89 1.535% * 0.1642% (0.09 0.02 0.02) = 0.006% HD2 ARG+ 53 - QD1 ILE 68 13.33 +/- 2.63 2.199% * 0.0335% (0.02 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3793 (2.62, 0.69, 14.32 ppm): 10 chemical-shift based assignments, quality = 0.58, support = 2.4, residual support = 20.6: T HE2 LYS+ 20 - QD1 ILE 19 5.58 +/- 1.09 18.565% * 93.8620% (0.61 10.00 2.44 19.99) = 91.609% kept HB2 PHE 34 - QD1 ILE 19 4.36 +/- 1.00 29.890% * 4.3391% (0.27 1.00 2.06 32.38) = 6.818% kept HE2 LYS+ 20 - QD1 ILE 68 6.14 +/- 2.46 19.224% * 1.3877% (0.12 1.00 1.45 8.74) = 1.402% kept HB2 PHE 34 - QD1 ILE 68 7.53 +/- 2.00 13.861% * 0.2024% (0.06 1.00 0.47 0.02) = 0.147% kept HB3 ASP- 36 - QD1 ILE 19 8.71 +/- 1.22 4.177% * 0.0473% (0.31 1.00 0.02 0.02) = 0.010% HB2 ASP- 25 - QD1 ILE 19 14.05 +/- 1.82 0.993% * 0.0941% (0.61 1.00 0.02 0.02) = 0.005% HB3 ASP- 82 - QD1 ILE 68 11.22 +/- 4.03 8.608% * 0.0065% (0.04 1.00 0.02 0.02) = 0.003% HB3 ASP- 82 - QD1 ILE 19 14.05 +/- 2.15 0.977% * 0.0321% (0.21 1.00 0.02 0.02) = 0.002% HB2 ASP- 25 - QD1 ILE 68 13.15 +/- 2.64 1.296% * 0.0192% (0.12 1.00 0.02 0.02) = 0.001% HB3 ASP- 36 - QD1 ILE 68 11.49 +/- 2.11 2.409% * 0.0097% (0.06 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): 4 chemical-shift based assignments, quality = 0.261, support = 0.02, residual support = 0.02: HB VAL 80 - QD1 ILE 19 15.36 +/- 1.94 15.353% * 57.3084% (0.42 0.02 0.02) = 44.976% kept HG2 GLU- 56 - QD1 ILE 19 13.68 +/- 2.88 21.166% * 25.7503% (0.19 0.02 0.02) = 27.859% kept HB VAL 80 - QD1 ILE 68 12.56 +/- 3.05 30.766% * 11.6890% (0.09 0.02 0.02) = 18.383% kept HG2 GLU- 56 - QD1 ILE 68 12.04 +/- 3.75 32.715% * 5.2522% (0.04 0.02 0.02) = 8.783% kept Distance limit 5.50 A violated in 18 structures by 3.65 A, eliminated. Peak unassigned. Peak 3795 (2.77, 0.73, 14.31 ppm): 3 chemical-shift based assignments, quality = 0.152, support = 2.05, residual support = 8.72: T HE3 LYS+ 20 - QD1 ILE 68 6.12 +/- 2.45 65.996% * 99.6237% (0.15 10.00 2.05 8.74) = 99.875% kept HB3 ASN 89 - QD1 ILE 68 11.37 +/- 2.84 25.294% * 0.2993% (0.46 1.00 0.02 0.02) = 0.115% kept HA2 GLY 58 - QD1 ILE 68 14.61 +/- 2.85 8.710% * 0.0770% (0.12 1.00 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 5 structures by 0.98 A, kept. Peak 3796 (1.38, 0.73, 14.31 ppm): 12 chemical-shift based assignments, quality = 0.612, support = 3.06, residual support = 9.06: HB2 LYS+ 20 - QD1 ILE 68 5.61 +/- 2.12 9.705% * 40.5747% (0.88 3.33 8.74) = 35.849% kept HD3 LYS+ 20 - QD1 ILE 68 6.24 +/- 2.93 14.309% * 22.5591% (0.57 2.86 8.74) = 29.386% kept HG13 ILE 19 - QD1 ILE 68 3.93 +/- 1.91 23.990% * 10.5962% (0.22 3.49 10.82) = 23.142% kept HB3 LYS+ 20 - QD1 ILE 68 6.02 +/- 2.14 4.560% * 23.3717% (0.76 2.21 8.74) = 9.702% kept HG3 ARG+ 22 - QD1 ILE 68 9.48 +/- 3.02 7.245% * 2.1374% (0.24 0.63 0.30) = 1.410% kept QG2 THR 39 - QD1 ILE 68 6.13 +/- 1.97 10.080% * 0.2416% (0.87 0.02 0.02) = 0.222% kept HG2 LYS+ 78 - QD1 ILE 68 12.32 +/- 4.14 8.763% * 0.2186% (0.79 0.02 0.02) = 0.174% kept QB ALA 91 - QD1 ILE 68 8.08 +/- 2.44 4.833% * 0.1093% (0.39 0.02 0.02) = 0.048% QB ALA 42 - QD1 ILE 68 5.50 +/- 1.76 10.133% * 0.0482% (0.17 0.02 0.02) = 0.045% QG2 THR 38 - QD1 ILE 68 6.25 +/- 1.87 4.349% * 0.0376% (0.14 0.02 0.02) = 0.015% QB ALA 37 - QD1 ILE 68 9.21 +/- 1.80 1.696% * 0.0376% (0.14 0.02 0.02) = 0.006% HG3 LYS+ 81 - QD1 ILE 68 14.31 +/- 3.65 0.335% * 0.0678% (0.24 0.02 0.02) = 0.002% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 3797 (1.63, 0.73, 14.31 ppm): 10 chemical-shift based assignments, quality = 0.734, support = 2.96, residual support = 24.7: HB2 LEU 67 - QD1 ILE 68 5.97 +/- 1.19 11.425% * 56.8855% (0.85 4.18 47.29) = 50.890% kept HB ILE 100 - QD1 ILE 68 6.96 +/- 3.13 15.287% * 20.3442% (0.85 1.49 1.87) = 24.353% kept HB3 MET 97 - QD1 ILE 68 5.48 +/- 2.31 18.358% * 12.8575% (0.33 2.43 0.71) = 18.482% kept HB3 ARG+ 22 - QD1 ILE 68 8.92 +/- 3.09 8.064% * 4.3810% (0.39 0.69 0.30) = 2.767% kept HG LEU 23 - QD1 ILE 68 10.48 +/- 3.14 7.114% * 3.0628% (0.87 0.22 0.02) = 1.706% kept HG12 ILE 101 - QD1 ILE 68 8.67 +/- 2.70 9.439% * 1.4635% (0.85 0.11 0.02) = 1.082% kept HB3 LEU 17 - QD1 ILE 68 7.73 +/- 2.42 11.325% * 0.3968% (0.20 0.13 0.02) = 0.352% kept HD3 LYS+ 32 - QD1 ILE 68 7.98 +/- 2.31 7.924% * 0.3481% (0.14 0.16 0.02) = 0.216% kept HG3 LYS+ 78 - QD1 ILE 68 11.71 +/- 3.73 9.005% * 0.2049% (0.64 0.02 0.02) = 0.144% kept HG3 ARG+ 84 - QD1 ILE 68 10.70 +/- 2.55 2.059% * 0.0558% (0.17 0.02 0.02) = 0.009% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 3798 (2.20, 0.83, 15.60 ppm): 11 chemical-shift based assignments, quality = 0.378, support = 1.57, residual support = 3.79: HB2 GLU- 50 - QD1 ILE 29 4.92 +/- 2.64 33.589% * 55.2059% (0.36 1.79 4.46) = 84.896% kept HG3 GLU- 54 - QD1 ILE 29 10.43 +/- 2.17 8.377% * 14.8938% (0.85 0.20 0.02) = 5.712% kept HB2 ASP- 82 - QD1 ILE 29 14.00 +/- 4.94 10.012% * 6.2775% (0.36 0.20 0.02) = 2.878% kept HB3 GLU- 75 - QD1 ILE 29 11.63 +/- 2.75 6.272% * 8.8319% (0.19 0.54 0.02) = 2.536% kept HB3 PRO 52 - QD1 ILE 29 10.25 +/- 1.89 4.330% * 8.7940% (0.13 0.79 0.02) = 1.743% kept HG2 GLN 102 - QD1 ILE 29 9.87 +/- 4.20 15.017% * 2.1919% (0.32 0.08 0.02) = 1.507% kept HA1 GLY 58 - QD1 ILE 29 13.37 +/- 2.36 3.885% * 1.2527% (0.73 0.02 0.02) = 0.223% kept HB VAL 99 - QD1 ILE 29 11.64 +/- 2.74 6.815% * 0.5591% (0.32 0.02 0.02) = 0.174% kept HG3 GLU- 18 - QD1 ILE 29 11.82 +/- 1.64 6.981% * 0.5059% (0.29 0.02 0.02) = 0.162% kept HB3 PRO 104 - QD1 ILE 29 13.91 +/- 3.15 2.852% * 0.9280% (0.54 0.02 0.02) = 0.121% kept HG3 GLU- 107 - QD1 ILE 29 16.08 +/- 5.01 1.870% * 0.5591% (0.32 0.02 0.02) = 0.048% Distance limit 5.50 A violated in 2 structures by 0.23 A, kept. Peak 3799 (2.39, 0.83, 15.60 ppm): 2 chemical-shift based assignments, quality = 0.934, support = 3.82, residual support = 31.8: HB3 ASP- 28 - QD1 ILE 29 4.96 +/- 0.73 80.989% * 99.5568% (0.93 3.83 31.81) = 99.896% kept HB2 LYS+ 78 - QD1 ILE 29 13.56 +/- 3.74 19.011% * 0.4432% (0.80 0.02 0.02) = 0.104% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3800 (2.76, 0.83, 15.60 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 1.68, residual support = 25.3: HB3 PHE 21 - QD1 ILE 29 3.83 +/- 0.98 58.666% * 36.2548% (0.17 1.77 43.46) = 56.004% kept HE3 LYS+ 20 - QD1 ILE 29 7.31 +/- 2.01 26.341% * 63.0213% (0.32 1.58 2.09) = 43.710% kept HB3 ASN 89 - QD1 ILE 29 13.56 +/- 5.50 14.993% * 0.7239% (0.29 0.02 0.02) = 0.286% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3801 (7.21, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.852, support = 1.71, residual support = 5.62: HH2 TRP 51 - QD1 ILE 29 4.99 +/- 1.14 50.028% * 51.7097% (0.81 1.86 5.62) = 51.738% kept HN TRP 51 - QD1 ILE 29 5.18 +/- 2.23 49.972% * 48.2903% (0.90 1.56 5.62) = 48.262% kept Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 3802 (6.88, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 3.11, residual support = 43.5: QD PHE 21 - QD1 ILE 29 3.73 +/- 0.94 79.539% * 89.8580% (0.86 3.16 43.46) = 97.178% kept HZ PHE 21 - QD1 ILE 29 6.58 +/- 1.41 20.461% * 10.1420% (0.29 1.07 43.46) = 2.822% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3803 (6.74, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.812, support = 1.81, residual support = 5.41: HZ3 TRP 51 - QD1 ILE 29 4.93 +/- 1.41 76.934% * 88.7645% (0.81 1.87 5.62) = 96.344% kept QE TYR 83 - QD1 ILE 29 10.75 +/- 2.52 23.066% * 11.2355% (0.92 0.21 0.02) = 3.656% kept Distance limit 5.50 A violated in 0 structures by 0.20 A, kept. Peak 3804 (9.31, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 4.72, residual support = 63.8: HN ILE 29 - QD1 ILE 29 3.17 +/- 0.77 44.901% * 85.9054% (0.64 5.24 74.43) = 83.241% kept HN LEU 23 - QD1 ILE 29 2.78 +/- 1.24 55.099% * 14.0946% (0.26 2.13 10.96) = 16.759% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3805 (3.87, 0.72, 16.73 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 2.74, residual support = 2.88: HB3 SER 88 - QG2 ILE 48 8.37 +/- 7.17 26.358% * 40.2800% (0.51 3.55 3.90) = 47.119% kept HB3 SER 77 - QG2 ILE 48 10.60 +/- 5.88 25.492% * 27.1793% (0.53 2.29 2.25) = 30.749% kept HB2 SER 85 - QG2 ILE 48 7.81 +/- 5.84 18.913% * 17.4037% (0.43 1.79 1.75) = 14.608% kept HD2 PRO 86 - QG2 ILE 48 8.58 +/- 5.92 10.923% * 14.5686% (0.46 1.41 1.26) = 7.063% kept HD3 PRO 86 - QG2 ILE 48 8.31 +/- 5.97 18.314% * 0.5683% (0.24 0.11 1.26) = 0.462% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3806 (4.06, 0.72, 16.73 ppm): 3 chemical-shift based assignments, quality = 0.585, support = 3.29, residual support = 48.2: HB2 SER 49 - QG2 ILE 48 4.52 +/- 0.77 49.823% * 87.4821% (0.60 3.50 51.50) = 93.494% kept HB3 SER 85 - QG2 ILE 48 8.12 +/- 5.57 36.215% * 5.7769% (0.41 0.34 1.75) = 4.488% kept HA LYS+ 63 - QG2 ILE 48 10.89 +/- 4.29 13.961% * 6.7410% (0.33 0.48 0.02) = 2.019% kept Distance limit 5.50 A violated in 0 structures by 0.00 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): 2 chemical-shift based assignments, quality = 0.6, support = 0.02, residual support = 0.02: HA MET 97 - QB ALA 70 9.85 +/- 2.48 77.030% * 39.0682% (0.51 0.02 0.02) = 68.255% kept HA GLU- 107 - QB ALA 70 19.70 +/- 5.10 22.970% * 60.9318% (0.80 0.02 0.02) = 31.745% kept Distance limit 5.50 A violated in 16 structures by 4.02 A, eliminated. Peak unassigned. Peak 3811 (4.99, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.623, support = 0.0791, residual support = 0.02: HA ILE 68 - QB ALA 70 6.33 +/- 0.57 65.482% * 90.2346% (0.64 0.08 0.02) = 94.603% kept HA PHE 34 - QB ALA 70 9.84 +/- 3.02 34.518% * 9.7654% (0.29 0.02 0.02) = 5.397% kept Distance limit 5.50 A violated in 2 structures by 0.56 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3812 (7.97, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.45, support = 1.79, residual support = 1.29: HN LYS+ 72 - QB ALA 70 4.63 +/- 0.84 69.032% * 57.8999% (0.38 2.10 1.63) = 75.404% kept HN LEU 43 - QB ALA 70 7.94 +/- 2.36 30.968% * 42.1001% (0.67 0.85 0.24) = 24.596% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3813 (8.37, 1.48, 17.39 ppm): 3 chemical-shift based assignments, quality = 0.776, support = 3.94, residual support = 17.5: HN GLY 71 - QB ALA 70 2.78 +/- 0.58 97.006% * 99.3811% (0.78 3.94 17.54) = 99.990% kept HN LYS+ 108 - QB ALA 70 19.87 +/- 5.23 1.410% * 0.3532% (0.54 0.02 0.02) = 0.005% HN ALA 103 - QB ALA 70 15.02 +/- 3.37 1.584% * 0.2657% (0.41 0.02 0.02) = 0.004% 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 = 2.11, residual support = 12.4: O HN ALA 70 - QB ALA 70 2.65 +/- 0.39 98.956% * 99.7968% (0.32 10.0 2.11 12.43) = 99.998% kept HE1 TRP 51 - QB ALA 70 14.76 +/- 3.46 1.044% * 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 = 0.655, support = 1.09, residual support = 2.84: HN ILE 48 - QG2 ILE 29 6.24 +/- 2.12 68.570% * 69.5876% (0.68 1.17 2.84) = 83.311% kept HN ILE 48 - HG12 ILE 29 8.84 +/- 1.62 31.430% * 30.4124% (0.52 0.67 2.84) = 16.689% kept Distance limit 5.50 A violated in 6 structures by 0.96 A, kept. Peak 3816 (4.73, 0.94, 17.30 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 2.34, residual support = 8.91: HA2 GLY 30 - QG2 ILE 29 4.39 +/- 0.73 42.240% * 29.9788% (0.56 2.59 12.43) = 50.718% kept HA PRO 31 - QG2 ILE 29 5.76 +/- 1.25 23.105% * 24.8520% (0.86 1.40 0.20) = 22.998% kept HA2 GLY 30 - HG12 ILE 29 6.45 +/- 0.67 19.278% * 26.5269% (0.42 3.07 12.43) = 20.483% kept HA PRO 31 - HG12 ILE 29 8.00 +/- 0.70 7.841% * 18.2947% (0.64 1.38 0.20) = 5.746% kept HA THR 39 - QG2 ILE 29 10.53 +/- 2.30 5.182% * 0.1992% (0.48 0.02 0.02) = 0.041% HA THR 39 - HG12 ILE 29 13.25 +/- 2.66 2.354% * 0.1485% (0.36 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3817 (4.79, 2.06, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3818 (9.24, 0.86, 17.86 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 4.71, residual support = 20.6: HN ILE 100 - QG2 ILE 100 3.66 +/- 0.24 100.000% *100.0000% (0.79 4.71 20.65) = 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): 3 chemical-shift based assignments, quality = 0.529, support = 2.75, residual support = 7.59: T HB THR 38 - QB ALA 37 4.91 +/- 0.49 63.480% * 97.7614% (0.53 10.00 2.77 7.67) = 98.873% kept HB THR 39 - QB ALA 37 6.61 +/- 0.99 31.828% * 2.2189% (0.24 1.00 0.99 0.02) = 1.125% kept HB3 SER 85 - QB ALA 37 16.92 +/- 4.22 4.693% * 0.0197% (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 13.83 +/- 5.85 62.052% * 50.6666% (0.68 0.02 0.02) = 62.678% kept HE ARG+ 53 - QB ALA 33 18.57 +/- 3.66 37.948% * 49.3334% (0.66 0.02 0.02) = 37.322% kept Distance limit 5.50 A violated in 16 structures by 7.33 A, eliminated. Peak unassigned. Peak 3822 (4.12, 0.91, 20.89 ppm): 14 chemical-shift based assignments, quality = 0.389, support = 2.96, residual support = 24.2: O HA VAL 105 - QG2 VAL 105 2.92 +/- 0.26 43.134% * 82.1541% (0.37 10.0 3.00 24.40) = 92.792% kept HB THR 106 - QG2 VAL 105 4.45 +/- 0.83 16.466% * 16.5123% (0.61 1.0 2.46 21.89) = 7.120% kept HD2 PRO 59 - QG2 VAL 105 15.64 +/- 7.78 9.347% * 0.0930% (0.42 1.0 0.02 0.02) = 0.023% HA THR 46 - QG2 VAL 87 12.03 +/- 5.85 4.832% * 0.1561% (0.71 1.0 0.02 0.02) = 0.020% HA ALA 70 - QG2 VAL 105 17.28 +/- 5.07 10.311% * 0.0377% (0.17 1.0 0.02 0.02) = 0.010% HA ALA 70 - QG2 VAL 87 11.35 +/- 4.83 7.456% * 0.0500% (0.23 1.0 0.02 0.02) = 0.010% HD2 PRO 59 - QG2 VAL 87 18.54 +/- 7.12 2.516% * 0.1236% (0.56 1.0 0.02 0.02) = 0.008% HA2 GLY 71 - QG2 VAL 87 11.07 +/- 3.81 2.128% * 0.0876% (0.40 1.0 0.02 0.02) = 0.005% HA ARG+ 53 - QG2 VAL 105 15.43 +/- 5.83 1.185% * 0.1351% (0.61 1.0 0.02 0.02) = 0.004% HA ARG+ 53 - QG2 VAL 87 17.41 +/- 6.66 0.570% * 0.1795% (0.81 1.0 0.02 0.02) = 0.003% HA THR 46 - QG2 VAL 105 15.40 +/- 4.46 0.723% * 0.1175% (0.53 1.0 0.02 0.02) = 0.002% HB THR 106 - QG2 VAL 87 21.74 +/- 5.88 0.325% * 0.1783% (0.81 1.0 0.02 0.02) = 0.002% HA VAL 105 - QG2 VAL 87 19.76 +/- 6.01 0.513% * 0.1091% (0.49 1.0 0.02 0.02) = 0.001% HA2 GLY 71 - QG2 VAL 105 17.60 +/- 4.64 0.496% * 0.0659% (0.30 1.0 0.02 0.02) = 0.001% Distance limit 4.84 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): 32 chemical-shift based assignments, quality = 0.151, support = 1.7, residual support = 10.4: HA LYS+ 60 - QG2 THR 61 4.41 +/- 0.64 21.959% * 30.6225% (0.13 1.00 2.59 16.82) = 61.979% kept T HA ALA 37 - QG2 THR 95 12.10 +/- 4.27 6.546% * 40.9761% (0.23 10.00 0.19 0.02) = 24.723% kept HA ASN 57 - QG2 THR 61 8.36 +/- 2.48 8.009% * 7.4003% (0.14 1.00 0.56 0.02) = 5.463% kept T HA ALA 37 - QG2 THR 96 11.31 +/- 3.70 7.440% * 7.7048% (0.07 10.00 0.13 0.02) = 5.283% kept HA THR 38 - QG2 THR 61 15.75 +/- 4.70 5.847% * 1.0344% (0.11 1.00 0.10 0.02) = 0.557% kept HA THR 38 - QG2 THR 96 11.52 +/- 3.30 3.524% * 1.4348% (0.05 1.00 0.30 0.02) = 0.466% kept HA THR 38 - QG2 THR 95 12.09 +/- 3.18 1.778% * 2.1623% (0.18 1.00 0.13 0.02) = 0.354% kept T HA ALA 37 - QG2 THR 61 17.26 +/- 4.11 1.446% * 2.5569% (0.14 10.00 0.02 0.02) = 0.341% kept HA SER 88 - QG2 THR 61 15.96 +/- 6.77 8.179% * 0.2462% (0.13 1.00 0.02 0.02) = 0.186% kept HA TRP 51 - QG2 THR 61 11.18 +/- 3.45 5.374% * 0.2941% (0.16 1.00 0.02 0.02) = 0.146% kept T HA ALA 37 - QG2 THR 79 19.17 +/- 4.28 0.519% * 1.8230% (0.10 10.00 0.02 0.02) = 0.087% HA LYS+ 60 - QG2 THR 96 15.63 +/- 5.19 7.197% * 0.1114% (0.06 1.00 0.02 0.02) = 0.074% HA SER 88 - QG2 THR 95 13.42 +/- 2.85 1.386% * 0.4119% (0.22 1.00 0.02 0.02) = 0.053% HA2 GLY 26 - QG2 THR 61 13.88 +/- 4.42 4.969% * 0.1106% (0.06 1.00 0.02 0.02) = 0.051% HA LYS+ 60 - QG2 THR 95 16.59 +/- 4.52 1.287% * 0.3948% (0.21 1.00 0.02 0.02) = 0.047% HA LYS+ 60 - QG2 THR 79 16.27 +/- 5.57 1.644% * 0.1683% (0.09 1.00 0.02 0.02) = 0.026% HA TRP 51 - QG2 THR 96 16.92 +/- 3.29 1.758% * 0.1388% (0.08 1.00 0.02 0.02) = 0.022% HA TRP 51 - QG2 THR 95 18.10 +/- 3.41 0.430% * 0.4920% (0.27 1.00 0.02 0.02) = 0.020% HA ASN 57 - QG2 THR 95 19.40 +/- 4.75 0.445% * 0.4422% (0.24 1.00 0.02 0.02) = 0.018% HA ASN 57 - QG2 THR 79 20.02 +/- 5.49 0.933% * 0.1885% (0.10 1.00 0.02 0.02) = 0.016% HA SER 88 - QG2 THR 96 13.26 +/- 2.79 1.491% * 0.1162% (0.06 1.00 0.02 0.02) = 0.016% HA THR 38 - QG2 THR 79 17.75 +/- 4.57 1.172% * 0.1444% (0.08 1.00 0.02 0.02) = 0.016% HA2 GLY 26 - QG2 THR 95 16.22 +/- 2.92 0.582% * 0.1851% (0.10 1.00 0.02 0.02) = 0.010% HA SER 88 - QG2 THR 79 16.57 +/- 1.93 0.572% * 0.1755% (0.10 1.00 0.02 0.02) = 0.009% HA TRP 51 - QG2 THR 79 19.08 +/- 3.71 0.399% * 0.2097% (0.11 1.00 0.02 0.02) = 0.008% HA THR 24 - QG2 THR 61 15.13 +/- 3.88 1.587% * 0.0516% (0.03 1.00 0.02 0.02) = 0.008% HA ASN 57 - QG2 THR 96 18.87 +/- 4.49 0.646% * 0.1248% (0.07 1.00 0.02 0.02) = 0.007% HA2 GLY 26 - QG2 THR 79 18.33 +/- 4.84 0.707% * 0.0789% (0.04 1.00 0.02 0.02) = 0.005% HA2 GLY 26 - QG2 THR 96 14.94 +/- 2.07 0.724% * 0.0522% (0.03 1.00 0.02 0.02) = 0.003% HA THR 24 - QG2 THR 95 18.16 +/- 2.58 0.373% * 0.0864% (0.05 1.00 0.02 0.02) = 0.003% HA THR 24 - QG2 THR 79 19.23 +/- 5.02 0.630% * 0.0368% (0.02 1.00 0.02 0.02) = 0.002% HA THR 24 - QG2 THR 96 16.84 +/- 2.01 0.445% * 0.0244% (0.01 1.00 0.02 0.02) = 0.001% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 3826 (4.87, 1.08, 21.52 ppm): 12 chemical-shift based assignments, quality = 0.264, support = 3.37, residual support = 20.8: O HA THR 95 - QG2 THR 95 2.60 +/- 0.36 49.533% * 97.0978% (0.27 10.0 3.38 20.86) = 99.164% kept HA THR 95 - QG2 THR 96 4.67 +/- 0.89 15.827% * 2.4607% (0.07 1.0 1.80 16.45) = 0.803% kept HA ILE 19 - QG2 THR 95 7.36 +/- 2.29 9.635% * 0.0850% (0.23 1.0 0.02 1.16) = 0.017% HA ILE 19 - QG2 THR 96 5.96 +/- 2.41 13.541% * 0.0240% (0.07 1.0 0.02 3.39) = 0.007% HA SER 69 - QG2 THR 95 8.76 +/- 2.08 3.944% * 0.0634% (0.17 1.0 0.02 0.02) = 0.005% HA THR 95 - QG2 THR 61 15.92 +/- 4.33 1.140% * 0.0580% (0.16 1.0 0.02 0.02) = 0.001% HA SER 69 - QG2 THR 96 8.90 +/- 2.42 3.655% * 0.0179% (0.05 1.0 0.02 0.02) = 0.001% HA SER 69 - QG2 THR 61 12.23 +/- 2.56 0.718% * 0.0379% (0.10 1.0 0.02 0.02) = 0.001% HA SER 69 - QG2 THR 79 13.28 +/- 3.37 0.973% * 0.0270% (0.07 1.0 0.02 0.02) = 0.001% HA ILE 19 - QG2 THR 61 13.57 +/- 2.22 0.497% * 0.0508% (0.14 1.0 0.02 0.02) = 0.001% HA THR 95 - QG2 THR 79 15.60 +/- 2.54 0.292% * 0.0414% (0.11 1.0 0.02 0.02) = 0.000% HA ILE 19 - QG2 THR 79 16.03 +/- 2.04 0.246% * 0.0362% (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 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): 3 chemical-shift based assignments, quality = 0.11, support = 0.02, residual support = 0.02: HA PRO 31 - QG2 THR 79 16.35 +/- 3.49 31.385% * 50.1076% (0.15 0.02 0.02) = 48.028% kept HA2 GLY 30 - QG2 THR 79 16.51 +/- 4.58 32.270% * 27.3777% (0.08 0.02 0.02) = 26.982% kept HA THR 39 - QG2 THR 79 17.09 +/- 4.60 36.345% * 22.5148% (0.07 0.02 0.02) = 24.991% kept Distance limit 5.00 A violated in 20 structures by 7.78 A, eliminated. Peak unassigned. Peak 3830 (3.47, -0.11, 21.88 ppm): 7 chemical-shift based assignments, quality = 0.886, support = 1.78, residual support = 5.02: HA VAL 40 - QD1 LEU 43 3.48 +/- 1.29 46.042% * 45.5965% (0.87 1.85 6.32) = 68.821% kept HD3 PRO 31 - QD1 LEU 43 6.28 +/- 1.95 18.625% * 47.2659% (0.96 1.73 2.31) = 28.859% kept HA VAL 62 - QD1 LEU 43 12.73 +/- 3.77 11.959% * 3.8956% (0.27 0.51 0.02) = 1.527% kept HA1 GLY 30 - QD1 LEU 43 7.19 +/- 1.84 8.120% * 2.1629% (0.19 0.40 0.02) = 0.576% kept HA1 GLY 71 - QD1 LEU 43 7.92 +/- 2.44 10.500% * 0.5494% (0.97 0.02 0.02) = 0.189% kept HA VAL 80 - QD1 LEU 43 13.37 +/- 2.02 1.081% * 0.4208% (0.74 0.02 0.02) = 0.015% HA ILE 48 - QD1 LEU 43 10.42 +/- 1.76 3.673% * 0.1090% (0.19 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3831 (2.59, -0.11, 21.88 ppm): 4 chemical-shift based assignments, quality = 0.797, support = 1.47, residual support = 6.73: HB2 PHE 34 - QD1 LEU 43 4.98 +/- 0.97 51.511% * 88.3905% (0.84 1.52 7.25) = 92.777% kept HE2 LYS+ 20 - QD1 LEU 43 6.93 +/- 2.24 33.770% * 10.0375% (0.17 0.85 0.02) = 6.907% kept HB3 ASP- 36 - QD1 LEU 43 8.82 +/- 1.53 11.138% * 1.3059% (0.94 0.02 0.02) = 0.296% kept HB2 ASP- 25 - QD1 LEU 43 12.79 +/- 2.03 3.582% * 0.2661% (0.19 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 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): 8 chemical-shift based assignments, quality = 0.943, support = 4.02, residual support = 18.6: HN VAL 94 - QG2 VAL 94 3.11 +/- 0.48 57.877% * 94.9658% (0.95 4.07 18.80) = 98.840% kept HN ALA 33 - QG2 VAL 94 8.88 +/- 4.16 17.318% * 3.2692% (0.26 0.50 0.50) = 1.018% kept HN VAL 105 - QG2 VAL 94 16.68 +/- 3.91 6.548% * 0.4660% (0.95 0.02 0.02) = 0.055% HN SER 49 - QG2 VAL 94 11.79 +/- 2.80 6.049% * 0.3021% (0.62 0.02 0.02) = 0.033% HN GLU- 45 - QG2 VAL 94 11.08 +/- 2.19 3.255% * 0.4189% (0.85 0.02 0.02) = 0.025% HN LEU 67 - QG2 VAL 94 8.82 +/- 1.63 5.947% * 0.1753% (0.36 0.02 0.02) = 0.019% HN LYS+ 81 - QG2 VAL 94 12.66 +/- 2.38 1.971% * 0.1753% (0.36 0.02 0.02) = 0.006% HN GLY 58 - QG2 VAL 94 17.22 +/- 3.97 1.034% * 0.2273% (0.46 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3834 (4.26, 0.70, 21.72 ppm): 14 chemical-shift based assignments, quality = 0.399, support = 2.28, residual support = 12.8: HA ALA 91 - QG2 VAL 94 5.25 +/- 1.74 23.533% * 52.2191% (0.43 2.69 15.55) = 73.698% kept HA GLU- 18 - QG2 VAL 94 6.19 +/- 3.56 25.975% * 7.6359% (0.09 1.88 10.89) = 11.895% kept HA ARG+ 84 - QG2 VAL 94 8.94 +/- 2.38 8.941% * 15.6891% (0.53 0.65 0.02) = 8.413% kept HA SER 85 - QG2 VAL 94 9.43 +/- 2.45 5.085% * 12.3089% (0.45 0.60 0.33) = 3.753% kept HA GLU- 56 - QG2 VAL 94 16.37 +/- 4.57 6.876% * 2.6996% (0.64 0.09 0.02) = 1.113% kept HA GLU- 75 - QG2 VAL 94 10.51 +/- 1.05 1.601% * 7.0638% (0.65 0.24 0.02) = 0.678% kept HA VAL 65 - QG2 VAL 94 11.94 +/- 2.78 8.157% * 0.4593% (0.50 0.02 0.02) = 0.225% kept HA THR 106 - QG2 VAL 94 18.96 +/- 4.82 8.551% * 0.1338% (0.15 0.02 0.02) = 0.069% HA PRO 59 - QG2 VAL 94 15.87 +/- 4.35 2.542% * 0.3645% (0.40 0.02 0.02) = 0.056% HD3 PRO 59 - QG2 VAL 94 16.63 +/- 4.28 1.230% * 0.4128% (0.45 0.02 0.02) = 0.030% HA SER 49 - QG2 VAL 94 13.27 +/- 3.28 5.450% * 0.0927% (0.10 0.02 0.02) = 0.030% HA PRO 52 - QG2 VAL 94 16.96 +/- 3.16 0.783% * 0.4128% (0.45 0.02 0.02) = 0.019% HA LYS+ 108 - QG2 VAL 94 20.51 +/- 5.73 0.688% * 0.3888% (0.43 0.02 0.02) = 0.016% HA GLU- 54 - QG2 VAL 94 18.12 +/- 3.64 0.589% * 0.1189% (0.13 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3835 (4.80, 0.92, 21.14 ppm): 4 chemical-shift based assignments, quality = 0.513, support = 1.12, residual support = 3.53: HA GLU- 107 - QG2 VAL 105 4.78 +/- 0.77 87.429% * 96.5183% (0.51 1.12 3.54) = 99.823% kept HA GLU- 107 - QG2 VAL 87 21.76 +/- 6.60 4.676% * 1.6629% (0.49 0.02 0.02) = 0.092% HA MET 97 - QG2 VAL 105 17.09 +/- 2.68 4.949% * 0.9262% (0.28 0.02 0.02) = 0.054% HA MET 97 - QG2 VAL 87 16.29 +/- 2.48 2.946% * 0.8926% (0.27 0.02 0.02) = 0.031% Distance limit 5.50 A violated in 1 structures by 0.11 A, kept. Peak 3836 (7.99, 1.42, 21.50 ppm): 2 chemical-shift based assignments, quality = 0.622, support = 1.5, residual support = 3.35: HN LEU 43 - QG2 THR 38 5.47 +/- 1.25 85.232% * 99.5562% (0.62 1.50 3.35) = 99.923% kept HN SER 27 - QG2 THR 38 13.18 +/- 3.21 14.768% * 0.4438% (0.21 0.02 0.02) = 0.077% Distance limit 5.50 A violated in 3 structures by 0.49 A, kept. Peak 3837 (7.87, 1.42, 21.50 ppm): 4 chemical-shift based assignments, quality = 0.645, support = 3.55, residual support = 20.2: HN THR 38 - QG2 THR 38 2.91 +/- 0.67 85.946% * 85.4488% (0.65 3.60 20.62) = 98.048% kept HN LYS+ 44 - QG2 THR 38 7.18 +/- 1.25 10.509% * 13.7833% (0.35 1.07 0.02) = 1.934% kept HN LEU 90 - QG2 THR 38 14.06 +/- 3.57 2.247% * 0.3571% (0.49 0.02 0.02) = 0.011% HD22 ASN 89 - QG2 THR 38 15.92 +/- 3.68 1.298% * 0.4107% (0.56 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3838 (7.73, 1.42, 21.50 ppm): 2 chemical-shift based assignments, quality = 0.577, support = 2.48, residual support = 3.12: HN ALA 42 - QG2 THR 38 5.28 +/- 1.33 48.526% * 81.8575% (0.67 2.54 2.05) = 80.965% kept HN ALA 37 - QG2 THR 38 4.88 +/- 0.97 51.474% * 18.1425% (0.17 2.25 7.67) = 19.035% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3839 (8.36, 1.32, 21.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3840 (8.24, 1.32, 21.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3841 (8.23, 1.11, 21.74 ppm): 32 chemical-shift based assignments, quality = 0.515, support = 2.09, residual support = 5.81: HN LYS+ 81 - QG2 THR 79 4.16 +/- 0.28 22.118% * 35.2951% (0.48 2.58 5.26) = 65.262% kept HN VAL 94 - QG2 THR 95 6.02 +/- 0.75 9.123% * 17.2424% (0.24 2.48 16.22) = 13.150% kept HN GLY 58 - QG2 THR 61 7.27 +/- 2.19 9.650% * 9.9690% (0.87 0.40 0.02) = 8.042% kept HN LEU 67 - QG2 THR 61 8.19 +/- 2.13 5.665% * 13.5576% (0.79 0.60 0.02) = 6.421% kept HN SER 49 - QG2 THR 61 9.46 +/- 4.33 8.241% * 4.2016% (0.91 0.16 0.02) = 2.895% kept HN VAL 94 - QG2 THR 96 6.93 +/- 1.14 5.969% * 4.2454% (0.56 0.26 11.34) = 2.119% kept HN VAL 94 - QG2 THR 61 15.57 +/- 5.23 4.631% * 1.5443% (0.63 0.09 0.02) = 0.598% kept HN SER 49 - QG2 THR 96 13.97 +/- 2.64 0.973% * 5.8456% (0.82 0.25 0.02) = 0.475% kept HN LYS+ 81 - QG2 THR 61 16.00 +/- 5.30 1.206% * 2.1862% (0.79 0.10 0.02) = 0.220% kept HN GLU- 45 - QG2 THR 61 10.71 +/- 2.80 2.168% * 1.0544% (0.38 0.10 0.02) = 0.191% kept HN LEU 67 - QG2 THR 96 10.31 +/- 2.64 5.589% * 0.4056% (0.71 0.02 0.48) = 0.189% kept HN VAL 105 - QG2 THR 79 17.39 +/- 7.89 3.519% * 0.2040% (0.36 0.02 0.02) = 0.060% HN GLY 58 - QG2 THR 96 18.29 +/- 4.58 1.581% * 0.4423% (0.77 0.02 0.02) = 0.058% HN VAL 105 - QG2 THR 61 14.75 +/- 5.68 1.866% * 0.3380% (0.59 0.02 0.02) = 0.053% HN LEU 67 - QG2 THR 95 10.75 +/- 2.45 2.067% * 0.1758% (0.31 0.02 0.02) = 0.030% HN LEU 67 - QG2 THR 79 13.75 +/- 4.07 1.149% * 0.2735% (0.48 0.02 0.02) = 0.026% HN GLY 58 - QG2 THR 79 19.10 +/- 5.63 1.000% * 0.2982% (0.52 0.02 0.02) = 0.025% HN THR 106 - QG2 THR 61 17.03 +/- 5.89 1.842% * 0.1303% (0.23 0.02 0.02) = 0.020% HN LYS+ 81 - QG2 THR 96 15.86 +/- 3.35 0.581% * 0.4056% (0.71 0.02 0.02) = 0.020% HN LYS+ 81 - QG2 THR 95 14.71 +/- 3.86 1.320% * 0.1758% (0.31 0.02 0.02) = 0.019% HN SER 49 - QG2 THR 79 15.12 +/- 3.34 0.670% * 0.3146% (0.55 0.02 0.02) = 0.018% HN SER 49 - QG2 THR 95 14.73 +/- 2.92 0.945% * 0.2022% (0.35 0.02 0.02) = 0.016% HN GLU- 45 - QG2 THR 96 12.94 +/- 1.46 0.815% * 0.1922% (0.34 0.02 0.02) = 0.013% HN THR 106 - QG2 THR 79 18.78 +/- 8.01 1.943% * 0.0786% (0.14 0.02 0.02) = 0.013% HN GLY 58 - QG2 THR 95 18.90 +/- 4.39 0.777% * 0.1917% (0.34 0.02 0.02) = 0.012% HN VAL 105 - QG2 THR 96 18.17 +/- 3.48 0.469% * 0.3025% (0.53 0.02 0.02) = 0.012% HN VAL 94 - QG2 THR 79 14.18 +/- 2.09 0.632% * 0.2166% (0.38 0.02 0.02) = 0.011% HN GLU- 45 - QG2 THR 79 15.06 +/- 4.35 0.892% * 0.1296% (0.23 0.02 0.02) = 0.010% HN GLU- 45 - QG2 THR 95 13.46 +/- 2.68 1.112% * 0.0833% (0.15 0.02 0.02) = 0.008% HN VAL 105 - QG2 THR 95 18.37 +/- 3.26 0.599% * 0.1311% (0.23 0.02 0.02) = 0.007% HN THR 106 - QG2 THR 96 20.14 +/- 4.08 0.442% * 0.1166% (0.20 0.02 0.02) = 0.004% HN THR 106 - QG2 THR 95 20.16 +/- 3.62 0.444% * 0.0505% (0.09 0.02 0.02) = 0.002% 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 = 0.902, support = 3.04, residual support = 7.04: HN LYS+ 63 - QG2 THR 61 2.52 +/- 0.93 65.680% * 90.3534% (0.91 3.10 7.20) = 97.655% kept HN LYS+ 55 - QG2 THR 61 8.27 +/- 2.84 18.307% * 7.5897% (0.48 0.49 0.34) = 2.286% kept HN LYS+ 63 - QG2 THR 96 15.75 +/- 5.07 4.163% * 0.5222% (0.82 0.02 0.02) = 0.036% HN ALA 93 - QG2 THR 96 9.09 +/- 0.94 2.609% * 0.1165% (0.18 0.02 0.02) = 0.005% HN ALA 93 - QG2 THR 95 8.09 +/- 0.75 4.182% * 0.0505% (0.08 0.02 0.02) = 0.003% HN LYS+ 63 - QG2 THR 79 17.15 +/- 6.17 0.587% * 0.3521% (0.55 0.02 0.02) = 0.003% HN LYS+ 63 - QG2 THR 95 16.67 +/- 4.06 0.774% * 0.2263% (0.35 0.02 0.02) = 0.003% HN ALA 93 - QG2 THR 61 16.34 +/- 5.15 1.300% * 0.1302% (0.20 0.02 0.02) = 0.003% HN LYS+ 55 - QG2 THR 96 17.62 +/- 3.79 0.461% * 0.2754% (0.43 0.02 0.02) = 0.002% HN ALA 93 - QG2 THR 79 14.12 +/- 2.40 1.099% * 0.0786% (0.12 0.02 0.02) = 0.001% HN LYS+ 55 - QG2 THR 79 18.49 +/- 5.11 0.397% * 0.1857% (0.29 0.02 0.02) = 0.001% HN LYS+ 55 - QG2 THR 95 18.40 +/- 4.21 0.443% * 0.1193% (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 = 0.965, residual support = 3.35: T QD1 LEU 43 - QG2 THR 38 3.72 +/- 1.39 100.000% *100.0000% (0.71 10.00 0.97 3.35) = 100.000% kept Distance limit 5.33 A violated in 1 structures by 0.12 A, kept. Peak 3846 (2.23, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3847 (1.67, 1.08, 21.47 ppm): 15 chemical-shift based assignments, quality = 0.0903, support = 1.49, residual support = 2.71: T HB3 MET 97 - QG2 THR 95 5.92 +/- 1.97 23.096% * 73.3151% (0.11 10.00 1.45 2.05) = 74.156% kept T HB3 MET 97 - QG2 THR 96 5.53 +/- 0.88 23.545% * 24.5457% (0.03 10.00 1.61 4.68) = 25.310% kept HD3 LYS+ 55 - QG2 THR 61 8.01 +/- 2.76 13.111% * 0.4270% (0.06 1.00 0.16 0.34) = 0.245% kept HD3 LYS+ 55 - QG2 THR 95 17.89 +/- 5.44 8.529% * 0.4071% (0.10 1.00 0.09 0.02) = 0.152% kept T HB3 MET 97 - QG2 THR 61 13.74 +/- 2.53 1.723% * 0.6151% (0.07 10.00 0.02 0.02) = 0.046% HG3 ARG+ 84 - QG2 THR 95 12.84 +/- 2.86 3.684% * 0.1389% (0.15 1.00 0.02 0.02) = 0.022% HB3 ARG+ 22 - QG2 THR 61 13.95 +/- 3.48 7.094% * 0.0534% (0.06 1.00 0.02 0.02) = 0.017% HG3 ARG+ 84 - QG2 THR 61 15.08 +/- 4.51 3.682% * 0.0847% (0.09 1.00 0.02 0.02) = 0.014% HB3 LYS+ 81 - QG2 THR 95 15.17 +/- 3.38 2.141% * 0.1207% (0.13 1.00 0.02 0.02) = 0.011% HB3 ARG+ 22 - QG2 THR 95 13.50 +/- 3.29 2.045% * 0.0875% (0.10 1.00 0.02 0.02) = 0.008% HG3 ARG+ 84 - QG2 THR 96 13.51 +/- 3.88 3.925% * 0.0419% (0.05 1.00 0.02 0.02) = 0.007% HB3 ARG+ 22 - QG2 THR 96 12.26 +/- 2.29 3.769% * 0.0264% (0.03 1.00 0.02 0.02) = 0.004% HB3 LYS+ 81 - QG2 THR 61 16.91 +/- 5.29 1.295% * 0.0736% (0.08 1.00 0.02 0.02) = 0.004% HB3 LYS+ 81 - QG2 THR 96 16.23 +/- 3.05 1.321% * 0.0364% (0.04 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - QG2 THR 96 17.20 +/- 4.10 1.040% * 0.0264% (0.03 1.00 0.02 0.02) = 0.001% Distance limit 4.99 A violated in 0 structures by 0.06 A, kept. Not enough quality. Peak unassigned. Peak 3848 (1.83, 0.82, 21.38 ppm): 7 chemical-shift based assignments, quality = 0.346, support = 3.54, residual support = 27.1: T HB3 LYS+ 72 - QG1 VAL 94 2.73 +/- 0.90 50.392% * 84.2145% (0.34 10.00 3.69 27.16) = 89.093% kept HD3 LYS+ 72 - QG1 VAL 94 3.08 +/- 0.78 43.158% * 11.6641% (0.40 1.00 2.36 27.16) = 10.568% kept HB VAL 73 - QG1 VAL 94 7.52 +/- 1.46 4.496% * 3.5218% (0.63 1.00 0.45 0.02) = 0.332% kept HB2 LYS+ 66 - QG1 VAL 94 11.73 +/- 2.83 0.947% * 0.1569% (0.63 1.00 0.02 0.02) = 0.003% HB2 PRO 59 - QG1 VAL 94 16.14 +/- 4.73 0.345% * 0.1878% (0.76 1.00 0.02 0.02) = 0.001% HB3 PRO 59 - QG1 VAL 94 16.69 +/- 4.90 0.326% * 0.1777% (0.72 1.00 0.02 0.02) = 0.001% HB2 PRO 104 - QG1 VAL 94 17.49 +/- 4.24 0.336% * 0.0772% (0.31 1.00 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 3849 (1.99, 0.82, 21.38 ppm): 7 chemical-shift based assignments, quality = 0.34, support = 2.85, residual support = 10.5: HB2 GLU- 18 - QG1 VAL 94 7.47 +/- 4.16 37.161% * 86.4240% (0.34 1.00 2.96 10.89) = 96.510% kept T HB VAL 105 - QG1 VAL 94 17.40 +/- 4.99 11.103% * 6.8633% (0.40 10.00 0.02 0.02) = 2.290% kept HG2 PRO 86 - QG1 VAL 94 10.76 +/- 2.99 17.127% * 0.8439% (0.49 1.00 0.02 0.02) = 0.434% kept HG3 PRO 104 - QG1 VAL 94 17.23 +/- 4.14 3.017% * 3.8911% (0.37 1.00 0.12 0.02) = 0.353% kept HG2 GLU- 64 - QG1 VAL 94 14.80 +/- 4.58 14.683% * 0.4896% (0.28 1.00 0.02 0.02) = 0.216% kept HB3 GLU- 75 - QG1 VAL 94 10.61 +/- 1.64 14.607% * 0.2541% (0.15 1.00 0.02 0.02) = 0.112% kept HB2 LYS+ 108 - QG1 VAL 94 20.41 +/- 5.20 2.303% * 1.2340% (0.72 1.00 0.02 0.02) = 0.085% Distance limit 4.69 A violated in 6 structures by 1.19 A, kept. Peak 3850 (4.01, 0.82, 21.38 ppm): 4 chemical-shift based assignments, quality = 0.235, support = 1.37, residual support = 10.2: HB THR 95 - QG1 VAL 94 5.66 +/- 0.84 35.469% * 68.0116% (0.23 1.77 16.22) = 61.673% kept HA1 GLY 92 - QG1 VAL 94 4.82 +/- 0.90 52.370% * 28.1835% (0.23 0.73 0.60) = 37.735% kept HB THR 39 - QG1 VAL 94 12.35 +/- 3.09 6.954% * 1.9024% (0.58 0.02 0.02) = 0.338% kept HB THR 38 - QG1 VAL 94 12.07 +/- 2.38 5.207% * 1.9024% (0.58 0.02 0.02) = 0.253% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3851 (3.89, 0.92, 21.03 ppm): 10 chemical-shift based assignments, quality = 0.593, support = 4.3, residual support = 32.5: HD2 PRO 86 - QG2 VAL 87 4.04 +/- 0.97 32.651% * 82.3303% (0.67 1.00 4.56 35.76) = 85.584% kept HB3 SER 88 - QG2 VAL 87 4.52 +/- 1.26 29.894% * 12.0390% (0.14 1.00 3.19 16.19) = 11.458% kept HB2 SER 85 - QG2 VAL 87 4.70 +/- 1.60 25.910% * 3.3956% (0.10 1.00 1.31 0.70) = 2.801% kept T HB3 SER 77 - QG2 VAL 105 15.03 +/- 6.28 5.054% * 0.7260% (0.13 10.00 0.02 0.02) = 0.117% kept HD2 PRO 86 - QG2 VAL 105 18.13 +/- 7.04 1.942% * 0.3085% (0.57 1.00 0.02 0.02) = 0.019% T HB3 SER 77 - QG2 VAL 87 16.38 +/- 2.92 0.453% * 0.8505% (0.16 10.00 0.02 0.02) = 0.012% HA THR 96 - QG2 VAL 87 15.19 +/- 2.56 0.730% * 0.1303% (0.24 1.00 0.02 0.02) = 0.003% HB2 SER 85 - QG2 VAL 105 17.48 +/- 6.19 1.751% * 0.0441% (0.08 1.00 0.02 0.02) = 0.002% HB3 SER 88 - QG2 VAL 105 18.43 +/- 6.26 1.089% * 0.0645% (0.12 1.00 0.02 0.02) = 0.002% HA THR 96 - QG2 VAL 105 18.23 +/- 3.44 0.528% * 0.1112% (0.21 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3852 (1.86, 0.68, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.805, support = 4.79, residual support = 27.1: T HB3 LYS+ 72 - QG2 VAL 94 2.68 +/- 0.61 77.604% * 97.7695% (0.81 10.00 4.79 27.16) = 99.884% kept HB3 ARG+ 84 - QG2 VAL 94 9.61 +/- 2.70 3.825% * 2.0004% (0.33 1.00 1.01 0.02) = 0.101% kept HB2 PRO 104 - QG2 VAL 94 16.85 +/- 3.90 6.663% * 0.1002% (0.83 1.00 0.02 0.02) = 0.009% HB3 PRO 59 - QG2 VAL 94 16.04 +/- 4.65 4.734% * 0.0435% (0.36 1.00 0.02 0.02) = 0.003% HB2 LYS+ 66 - QG2 VAL 94 10.95 +/- 2.36 2.860% * 0.0600% (0.49 1.00 0.02 0.02) = 0.002% HB2 PRO 59 - QG2 VAL 94 15.47 +/- 4.53 4.314% * 0.0264% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 3853 (1.36, 0.68, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.758, support = 2.06, residual support = 10.7: QB ALA 91 - QG2 VAL 94 3.96 +/- 1.37 31.838% * 43.2955% (0.86 2.44 15.55) = 66.556% kept HB2 LEU 17 - QG2 VAL 94 6.72 +/- 4.77 22.519% * 16.3014% (0.46 1.71 1.81) = 17.724% kept HG13 ILE 19 - QG2 VAL 94 6.53 +/- 1.27 8.533% * 17.9832% (0.86 1.01 0.02) = 7.409% kept HB3 LYS+ 20 - QG2 VAL 94 8.09 +/- 2.46 11.299% * 7.0040% (0.56 0.60 0.21) = 3.821% kept HG3 LYS+ 20 - QG2 VAL 94 8.35 +/- 2.25 5.714% * 8.5712% (0.70 0.59 0.21) = 2.365% kept HB2 LYS+ 20 - QG2 VAL 94 8.04 +/- 2.20 7.217% * 5.7583% (0.30 0.93 0.21) = 2.006% kept QG2 THR 39 - QG2 VAL 94 9.50 +/- 2.65 9.499% * 0.1489% (0.36 0.02 0.02) = 0.068% HG3 ARG+ 22 - QG2 VAL 94 12.67 +/- 2.45 1.174% * 0.3589% (0.87 0.02 0.02) = 0.020% HG3 LYS+ 81 - QG2 VAL 94 14.02 +/- 2.65 1.001% * 0.3589% (0.87 0.02 0.02) = 0.017% HG2 LYS+ 78 - QG2 VAL 94 13.45 +/- 2.47 1.207% * 0.2197% (0.53 0.02 0.02) = 0.013% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 3854 (1.98, 0.68, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.228, support = 4.01, residual support = 9.71: HB2 GLU- 18 - QG2 VAL 94 6.03 +/- 3.86 42.819% * 69.1349% (0.22 4.43 10.89) = 89.139% kept HG2 PRO 86 - QG2 VAL 94 11.50 +/- 3.03 13.851% * 17.7819% (0.36 0.69 0.02) = 7.416% kept HB VAL 105 - QG2 VAL 94 16.92 +/- 4.24 7.766% * 7.4945% (0.27 0.39 0.02) = 1.753% kept HB3 GLU- 75 - QG2 VAL 94 10.14 +/- 1.17 14.295% * 2.3840% (0.14 0.24 0.02) = 1.026% kept HG2 GLU- 64 - QG2 VAL 94 14.25 +/- 3.89 15.189% * 1.0446% (0.17 0.08 0.02) = 0.478% kept HG3 PRO 104 - QG2 VAL 94 16.54 +/- 3.93 4.023% * 0.9099% (0.63 0.02 0.02) = 0.110% kept HB2 LYS+ 108 - QG2 VAL 94 19.83 +/- 4.91 2.056% * 1.2503% (0.87 0.02 0.02) = 0.077% Distance limit 5.44 A violated in 3 structures by 0.60 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): 3 chemical-shift based assignments, quality = 0.0238, support = 0.495, residual support = 0.487: HN ALA 33 - QG2 VAL 94 8.88 +/- 4.16 46.741% * 96.6742% (0.02 0.50 0.50) = 98.217% kept HN SER 41 - QG2 VAL 94 12.36 +/- 2.32 22.452% * 2.4458% (0.02 0.02 0.02) = 1.194% kept HN GLU- 45 - QG2 VAL 94 11.08 +/- 2.19 30.807% * 0.8800% (0.01 0.02 0.02) = 0.589% kept Distance limit 5.50 A violated in 9 structures by 2.04 A, kept. Not enough quality. Peak unassigned. Peak 3857 (8.73, 0.73, 22.10 ppm): 4 chemical-shift based assignments, quality = 0.0217, support = 0.02, residual support = 0.02: HN ILE 101 - QG2 VAL 94 10.88 +/- 1.26 32.499% * 30.2109% (0.03 0.02 0.02) = 40.172% kept HN VAL 40 - QG2 VAL 94 11.98 +/- 2.22 29.532% * 16.9150% (0.01 0.02 0.02) = 20.439% kept HN VAL 62 - QG2 VAL 94 14.27 +/- 4.81 23.038% * 21.3603% (0.02 0.02 0.02) = 20.135% kept HN GLU- 56 - QG2 VAL 94 16.22 +/- 4.18 14.932% * 31.5138% (0.03 0.02 0.02) = 19.253% kept Distance limit 5.50 A violated in 17 structures by 3.36 A, eliminated. Peak unassigned. Peak 3858 (4.27, 0.68, 21.70 ppm): 12 chemical-shift based assignments, quality = 0.803, support = 2.34, residual support = 11.5: HA ALA 91 - QG2 VAL 94 5.25 +/- 1.74 27.624% * 52.3312% (0.90 2.69 15.55) = 71.731% kept HA LEU 90 - QG2 VAL 94 6.11 +/- 2.03 24.028% * 15.0604% (0.36 1.95 1.67) = 17.956% kept HA ARG+ 84 - QG2 VAL 94 8.94 +/- 2.38 9.305% * 13.3980% (0.95 0.65 0.02) = 6.186% kept HA SER 85 - QG2 VAL 94 9.43 +/- 2.45 4.733% * 11.8516% (0.92 0.60 0.33) = 2.783% kept HA GLU- 56 - QG2 VAL 94 16.37 +/- 4.57 9.029% * 1.3169% (0.65 0.09 0.02) = 0.590% kept HA GLU- 75 - QG2 VAL 94 10.51 +/- 1.05 1.920% * 4.3803% (0.85 0.24 0.02) = 0.417% kept HA VAL 65 - QG2 VAL 94 11.94 +/- 2.78 8.474% * 0.4082% (0.94 0.02 0.02) = 0.172% kept HA THR 106 - QG2 VAL 94 18.96 +/- 4.82 9.128% * 0.2167% (0.50 0.02 0.02) = 0.098% HD3 PRO 59 - QG2 VAL 94 16.63 +/- 4.28 1.394% * 0.3975% (0.92 0.02 0.02) = 0.028% HA PRO 52 - QG2 VAL 94 16.96 +/- 3.16 0.981% * 0.3975% (0.92 0.02 0.02) = 0.019% HA PRO 59 - QG2 VAL 94 15.87 +/- 4.35 2.680% * 0.1145% (0.26 0.02 0.02) = 0.015% HA LYS+ 108 - QG2 VAL 94 20.51 +/- 5.73 0.704% * 0.1271% (0.29 0.02 0.02) = 0.004% Distance limit 5.27 A violated in 0 structures by 0.04 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): 3 chemical-shift based assignments, quality = 0.411, support = 1.71, residual support = 3.28: HN SER 41 - QG2 THR 39 3.75 +/- 0.97 67.883% * 97.1072% (0.41 1.73 3.31) = 99.221% kept HN ALA 33 - QG2 THR 39 9.66 +/- 3.04 19.230% * 2.2840% (0.83 0.02 0.02) = 0.661% kept HN GLU- 45 - QG2 THR 39 7.46 +/- 1.33 12.887% * 0.6088% (0.22 0.02 0.02) = 0.118% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3863 (8.08, -0.03, 22.30 ppm): 1 chemical-shift based assignment, quality = 0.0642, support = 0.02, residual support = 0.02: HN SER 88 - QD1 LEU 74 11.67 +/- 2.98 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 18 structures by 6.24 A, eliminated. Peak unassigned. Peak 3864 (6.74, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.359, support = 3.71, residual support = 20.8: QE TYR 83 - QD1 LEU 74 3.48 +/- 0.93 97.083% * 99.5087% (0.36 3.71 20.81) = 99.985% kept HZ3 TRP 51 - QD1 LEU 74 14.39 +/- 2.00 2.917% * 0.4913% (0.33 0.02 0.02) = 0.015% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3868 (3.92, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3869 (1.15, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3870 (0.72, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3871 (2.15, 0.89, 22.12 ppm): 18 chemical-shift based assignments, quality = 0.62, support = 4.12, residual support = 46.9: O T HB VAL 47 - QG1 VAL 47 2.12 +/- 0.02 29.885% * 76.9309% (0.74 10.0 10.00 4.10 46.93) = 77.341% kept O T HB VAL 47 - QG2 VAL 47 2.12 +/- 0.02 29.949% * 22.4179% (0.22 10.0 10.00 4.20 46.93) = 22.585% kept T HB VAL 87 - QG1 VAL 47 11.42 +/- 5.59 6.024% * 0.1300% (0.12 1.0 10.00 0.02 0.02) = 0.026% HB3 LYS+ 78 - QG1 VAL 47 12.29 +/- 5.74 6.136% * 0.0952% (0.91 1.0 1.00 0.02 0.02) = 0.020% HB3 GLU- 75 - QG1 VAL 47 10.85 +/- 4.90 7.205% * 0.0648% (0.62 1.0 1.00 0.02 0.02) = 0.016% HB3 LYS+ 78 - QG2 VAL 47 12.59 +/- 5.82 6.105% * 0.0277% (0.27 1.0 1.00 0.02 0.02) = 0.006% HB3 GLU- 75 - QG2 VAL 47 11.61 +/- 4.69 3.279% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.002% HB VAL 87 - QG2 VAL 47 11.90 +/- 5.74 8.785% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QG1 VAL 47 10.67 +/- 1.92 0.354% * 0.0769% (0.74 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - QG1 VAL 47 13.21 +/- 3.41 0.292% * 0.0909% (0.87 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 104 - QG1 VAL 47 15.30 +/- 3.60 0.219% * 0.0468% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 47 11.29 +/- 2.23 0.310% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 47 12.74 +/- 3.63 0.477% * 0.0130% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 47 13.65 +/- 3.60 0.198% * 0.0265% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 47 15.56 +/- 3.48 0.175% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - QG1 VAL 47 14.14 +/- 3.07 0.168% * 0.0130% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG2 VAL 47 13.14 +/- 3.76 0.250% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - QG2 VAL 47 14.60 +/- 3.37 0.189% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.06 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): 10 chemical-shift based assignments, quality = 0.285, support = 0.898, residual support = 0.726: HB3 LYS+ 55 - QG2 VAL 62 9.60 +/- 2.80 14.157% * 84.9213% (0.29 1.00 1.00 0.81) = 89.632% kept HB3 LYS+ 55 - QG1 VAL 47 9.17 +/- 2.80 14.469% * 1.9986% (0.34 1.00 0.02 0.02) = 2.156% kept HB2 GLU- 75 - QG1 VAL 47 11.11 +/- 5.39 14.973% * 1.6546% (0.28 1.00 0.02 0.02) = 1.847% kept T HB ILE 29 - QG2 VAL 62 13.43 +/- 3.86 6.014% * 4.0994% (0.07 10.00 0.02 0.02) = 1.838% kept HG3 PRO 31 - QG1 VAL 47 9.64 +/- 2.99 10.185% * 2.0480% (0.35 1.00 0.02 0.02) = 1.555% kept HB2 GLU- 75 - QG2 VAL 62 13.25 +/- 6.39 13.013% * 1.4072% (0.24 1.00 0.02 0.02) = 1.365% kept HG3 PRO 31 - QG2 VAL 62 13.25 +/- 3.65 4.842% * 1.7418% (0.30 1.00 0.02 0.02) = 0.629% kept HB ILE 29 - QG1 VAL 47 8.11 +/- 1.99 15.447% * 0.4820% (0.08 1.00 0.02 0.02) = 0.555% kept HG3 PRO 104 - QG1 VAL 47 15.57 +/- 3.40 3.319% * 0.8901% (0.15 1.00 0.02 0.02) = 0.220% kept HG3 PRO 104 - QG2 VAL 62 15.23 +/- 4.36 3.581% * 0.7570% (0.13 1.00 0.02 0.02) = 0.202% kept Distance limit 4.28 A violated in 6 structures by 1.25 A, kept. 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): 7 chemical-shift based assignments, quality = 0.11, support = 3.99, residual support = 27.0: T HB THR 61 - QG2 VAL 62 4.19 +/- 0.37 53.253% * 78.8698% (0.11 10.00 4.16 28.37) = 95.213% kept T HA VAL 94 - QG2 VAL 62 15.76 +/- 5.15 9.891% * 19.1734% (0.10 10.00 0.52 0.02) = 4.299% kept HA LYS+ 60 - QG2 VAL 62 7.13 +/- 0.48 12.538% * 1.4919% (0.02 1.00 1.99 0.29) = 0.424% kept HA SER 88 - QG2 VAL 62 16.01 +/- 6.36 6.082% * 0.3245% (0.02 1.00 0.49 0.02) = 0.045% HA2 GLY 26 - QG2 VAL 62 15.43 +/- 4.91 9.507% * 0.0450% (0.06 1.00 0.02 0.02) = 0.010% HA1 GLY 26 - QG2 VAL 62 16.04 +/- 4.51 4.143% * 0.0741% (0.10 1.00 0.02 0.02) = 0.007% HA THR 38 - QG2 VAL 62 16.33 +/- 4.99 4.587% * 0.0213% (0.03 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3877 (7.07, 0.95, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.187, support = 0.02, residual support = 0.02: QD TYR 83 - QG2 VAL 62 12.53 +/- 4.81 100.000% *100.0000% (0.19 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 18 structures by 7.05 A, eliminated. Peak unassigned. Peak 3878 (6.87, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3879 (3.18, 1.42, 21.49 ppm): 4 chemical-shift based assignments, quality = 0.571, support = 1.39, residual support = 4.11: HB3 PHE 34 - QG2 THR 38 4.29 +/- 1.33 46.977% * 82.2169% (0.62 1.49 4.75) = 86.190% kept HD3 PRO 35 - QG2 THR 38 5.15 +/- 1.78 36.942% * 16.2793% (0.24 0.77 0.12) = 13.420% kept HD3 ARG+ 84 - QG2 THR 38 15.22 +/- 4.03 13.668% * 1.2294% (0.69 0.02 0.02) = 0.375% kept HD2 ARG+ 53 - QG2 THR 38 16.11 +/- 3.36 2.413% * 0.2743% (0.15 0.02 0.02) = 0.015% 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): 18 chemical-shift based assignments, quality = 0.16, support = 2.73, residual support = 26.3: HA PRO 86 - HA VAL 87 4.47 +/- 0.17 38.728% * 33.2549% (0.07 3.56 35.76) = 73.058% kept HA ASN 76 - HA VAL 73 8.23 +/- 1.12 8.225% * 23.9732% (0.69 0.28 0.02) = 11.186% kept HA ILE 101 - HA VAL 73 11.23 +/- 4.04 9.945% * 15.7629% (0.15 0.81 1.75) = 8.892% kept HA ILE 100 - HA VAL 73 11.20 +/- 3.58 6.152% * 9.0392% (0.17 0.42 0.02) = 3.154% kept HA ILE 101 - HA VAL 87 19.34 +/- 5.66 5.243% * 4.8618% (0.05 0.72 0.12) = 1.446% kept HA SER 77 - HA VAL 73 9.43 +/- 2.03 9.782% * 1.4541% (0.58 0.02 0.02) = 0.807% kept HB THR 46 - HA VAL 73 13.18 +/- 2.68 2.710% * 5.1180% (0.31 0.13 0.02) = 0.787% kept HA LYS+ 32 - HA VAL 73 11.72 +/- 3.28 5.569% * 0.6534% (0.26 0.02 0.02) = 0.206% kept HA ILE 100 - HA VAL 87 19.41 +/- 4.87 1.626% * 1.7220% (0.06 0.23 0.02) = 0.159% kept HA ALA 103 - HA VAL 73 15.76 +/- 4.76 2.037% * 0.7157% (0.29 0.02 0.02) = 0.083% HA PRO 86 - HA VAL 73 13.46 +/- 1.68 1.737% * 0.5373% (0.21 0.02 0.02) = 0.053% HA LYS+ 55 - HA VAL 73 17.73 +/- 3.85 0.935% * 0.7805% (0.31 0.02 0.02) = 0.041% HB THR 46 - HA VAL 87 15.88 +/- 5.84 1.917% * 0.2712% (0.11 0.02 0.02) = 0.029% HA ALA 103 - HA VAL 87 22.15 +/- 6.51 1.788% * 0.2487% (0.10 0.02 0.02) = 0.025% HA ASN 76 - HA VAL 87 19.31 +/- 2.78 0.638% * 0.6036% (0.24 0.02 0.02) = 0.022% HA LYS+ 55 - HA VAL 87 20.66 +/- 7.80 1.312% * 0.2712% (0.11 0.02 0.02) = 0.020% HA SER 77 - HA VAL 87 20.72 +/- 3.36 0.613% * 0.5053% (0.20 0.02 0.02) = 0.018% HA LYS+ 32 - HA VAL 87 18.50 +/- 4.75 1.041% * 0.2270% (0.09 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3883 (4.18, 4.18, 62.74 ppm): 2 diagonal assignments: HA VAL 73 - HA VAL 73 (0.66) kept HA VAL 87 - HA VAL 87 (0.05) kept Peak 3884 (1.98, 4.38, 63.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3885 (1.84, 4.38, 63.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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 : 145 without assignment possibility : 747 with one assignment possibility : 54 with multiple assignment possibilities : 951 with given assignment possibilities : 0 with unique volume contribution : 252 with multiple volume contributions : 753 eliminated by violation filter : 114 Peaks: selected : 1897 without assignment : 957 with assignment : 940 with unique assignment : 347 with multiple assignment : 593 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 : 940 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 3.9 QD2 LEU 17 3.0 HA GLU- 18 3.1 HB3 GLU- 18 5.2 QD2 LEU 23 5.0 HB3 PRO 31 2.7 QB ALA 33 5.1 HA LYS+ 44 3.4 HB3 LYS+ 55 4.3 HB VAL 62 3.9 QG2 VAL 62 4.0 HB3 LYS+ 63 2.9 QD1 ILE 68 2.5 HB3 SER 69 3.0 QB ALA 70 3.1 HA VAL 73 4.0 QD1 LEU 74 5.0 HB3 SER 77 2.6 HB VAL 80 2.8 HB3 LYS+ 81 3.0 HG3 ARG+ 84 7.1 HB2 PRO 86 4.3 HG3 PRO 86 2.6 HB VAL 87 3.0 HN SER 88 2.8 HB3 ASN 89 4.0 HG LEU 90 7.7 QG2 VAL 94 3.0 HA MET 97 4.6 QG2 ILE 101 7.0 QD1 ILE 101 4.0 HB2 PRO 104 3.4 HD2 PRO 104 2.6 QG2 THR 106 2.7 HA GLU- 107 8.4 HG3 LYS+ 108 7.7 Peak 2 (7.92, 7.88, 143.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (4.80, 7.84, 143.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (4.79, 7.77, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 5 (4.81, 7.66, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 6 (4.79, 7.41, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.80, 7.34, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (4.80, 7.20, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (4.81, 7.15, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (4.81, 7.08, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.81, 7.03, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (4.80, 6.94, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (4.80, 6.89, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.80, 6.82, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 15 (4.79, 6.75, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (4.80, 6.71, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (4.79, 6.65, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (4.81, 6.61, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.81, 6.52, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (4.81, 6.40, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.81, 6.32, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (4.81, 6.24, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (4.81, 6.18, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (4.80, 6.01, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 25 (4.80, 5.96, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 26 (4.81, 5.83, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 27 (4.81, 5.79, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.81, 5.73, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (4.81, 5.65, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 30 (4.81, 5.52, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (4.81, 5.47, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.81, 5.39, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.81, 5.32, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (4.81, 5.12, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (4.74, 13.02, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (4.75, 12.95, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (4.75, 12.89, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (4.76, 12.72, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 39 (4.68, 5.69, 143.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (4.62, 5.13, 143.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (-0.72, 5.12, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 42 (-0.77, 5.16, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.98, 13.02, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 44 (2.98, 12.94, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.97, 12.84, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (2.98, 12.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (2.98, 12.58, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 48 (2.98, 12.49, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 49 (2.98, 12.37, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 50 (2.98, 12.26, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 51 (2.97, 12.11, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 52 (2.98, 12.06, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (2.98, 12.00, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 54 (2.99, 11.73, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (2.98, 11.67, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 56 (2.98, 11.56, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (2.99, 10.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 58 (2.99, 10.04, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.99, 9.53, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (2.99, 7.66, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (2.98, 6.93, 141.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 62 (2.98, 6.87, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 63 (2.98, 6.79, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (2.99, 6.68, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (2.98, 6.61, 141.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.98, 6.53, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (2.98, 6.46, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (2.99, 6.40, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (2.98, 6.29, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.99, 6.20, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (2.99, 6.08, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.98, 6.01, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 73 (2.98, 5.93, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (2.98, 5.87, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (2.98, 5.81, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (2.98, 5.70, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (2.98, 5.63, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (2.98, 5.53, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (2.98, 5.50, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (2.98, 5.42, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (2.98, 5.36, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (2.98, 5.29, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (2.98, 5.24, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 84 (2.98, 5.21, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 85 (2.98, 5.12, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (2.97, 12.33, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (7.92, 7.88, 140.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.71, 7.67, 138.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (3.44, 7.05, 133.69 ppm): 8 chemical-shift based assignments, quality = 0.554, support = 1.87, residual support = 4.87: T HA VAL 80 - QD TYR 83 3.50 +/- 0.77 48.616% * 92.9670% (0.55 10.00 1.90 4.98) = 97.680% kept HB THR 79 - QD TYR 83 5.68 +/- 1.24 20.954% * 3.6710% (0.89 1.00 0.46 0.02) = 1.662% kept HA ILE 48 - QD TYR 83 11.50 +/- 2.95 10.618% * 2.4559% (0.96 1.00 0.28 0.02) = 0.564% kept HB2 SER 69 - QD TYR 83 9.40 +/- 3.01 5.653% * 0.6089% (0.86 1.00 0.08 0.02) = 0.074% HA VAL 62 - QD TYR 83 15.00 +/- 4.72 2.945% * 0.1693% (0.95 1.00 0.02 0.02) = 0.011% HA VAL 40 - QD TYR 83 13.46 +/- 3.73 2.400% * 0.0710% (0.40 1.00 0.02 0.02) = 0.004% HA1 GLY 71 - QD TYR 83 9.46 +/- 1.82 4.222% * 0.0303% (0.17 1.00 0.02 0.02) = 0.003% HD3 PRO 31 - QD TYR 83 11.39 +/- 3.66 4.591% * 0.0267% (0.15 1.00 0.02 0.02) = 0.003% Distance limit 4.49 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 = 5.53, residual support = 70.3: * HN TYR 83 - QD TYR 83 2.76 +/- 0.71 100.000% *100.0000% (0.72 5.53 70.32) = 100.000% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 272 (4.67, 7.06, 133.71 ppm): 5 chemical-shift based assignments, quality = 0.926, support = 4.53, residual support = 70.3: * HA TYR 83 - QD TYR 83 2.71 +/- 0.48 83.612% * 98.9494% (0.93 4.53 70.32) = 99.964% kept HA LYS+ 20 - QD TYR 83 11.17 +/- 2.71 12.034% * 0.1347% (0.29 0.02 0.02) = 0.020% HA ASN 89 - QD TYR 83 10.66 +/- 2.17 2.327% * 0.3336% (0.71 0.02 0.02) = 0.009% HA THR 61 - QD TYR 83 14.25 +/- 4.74 1.265% * 0.2824% (0.60 0.02 0.02) = 0.004% HA ASP- 36 - QD TYR 83 17.31 +/- 3.65 0.762% * 0.2999% (0.64 0.02 0.02) = 0.003% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 273 (3.35, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.836, support = 3.67, residual support = 70.3: O T HB3 TYR 83 - QD TYR 83 2.52 +/- 0.17 100.000% *100.0000% (0.84 10.0 10.00 3.67 70.32) = 100.000% kept Distance limit 4.19 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): 5 chemical-shift based assignments, quality = 0.863, support = 3.87, residual support = 50.4: O T HB3 PHE 34 - QD PHE 34 2.48 +/- 0.15 61.706% * 91.6123% (0.86 10.0 10.00 3.95 52.14) = 96.576% kept HD3 PRO 35 - QD PHE 34 3.69 +/- 0.59 24.365% * 8.1957% (0.89 1.0 1.00 1.73 0.02) = 3.411% kept HB3 HIS+ 98 - QD PHE 34 8.46 +/- 2.88 13.110% * 0.0514% (0.48 1.0 1.00 0.02 0.02) = 0.012% HD2 ARG+ 53 - QD PHE 34 16.59 +/- 3.44 0.505% * 0.0807% (0.76 1.0 1.00 0.02 0.02) = 0.001% HD3 ARG+ 84 - QD PHE 34 16.06 +/- 3.00 0.313% * 0.0598% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 288 (2.61, 7.32, 133.37 ppm): 5 chemical-shift based assignments, quality = 0.744, support = 3.7, residual support = 51.5: * O T HB2 PHE 34 - QD PHE 34 2.53 +/- 0.19 83.413% * 86.9577% (0.74 10.0 10.00 3.72 52.14) = 98.761% kept HE2 LYS+ 20 - QD PHE 34 7.56 +/- 2.08 6.988% * 12.5939% (0.81 1.0 1.00 2.65 3.78) = 1.198% kept HB3 ASP- 36 - QD PHE 34 7.33 +/- 1.80 8.685% * 0.3343% (0.65 1.0 1.00 0.09 0.02) = 0.040% HB2 ASP- 25 - QD PHE 34 15.73 +/- 2.67 0.479% * 0.0987% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 82 - QD PHE 34 16.30 +/- 2.84 0.434% * 0.0154% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.771, support = 4.03, residual support = 33.7: T HB ILE 19 - QD PHE 34 4.14 +/- 1.13 32.718% * 56.5090% (0.96 10.00 3.80 32.38) = 62.540% kept T HB3 LYS+ 32 - QD PHE 34 4.53 +/- 0.86 26.152% * 32.2784% (0.55 10.00 4.58 36.16) = 28.554% kept T HD3 LYS+ 32 - QD PHE 34 4.74 +/- 1.54 29.152% * 8.7969% (0.15 10.00 3.94 36.16) = 8.674% kept HG LEU 17 - QD PHE 34 8.90 +/- 1.83 3.802% * 1.3991% (0.95 1.00 0.50 5.67) = 0.180% kept T HD3 LYS+ 60 - QD PHE 34 15.47 +/- 4.68 1.547% * 0.5393% (0.92 10.00 0.02 0.02) = 0.028% T HB3 LEU 90 - QD PHE 34 13.48 +/- 4.34 1.648% * 0.3228% (0.55 10.00 0.02 0.02) = 0.018% HG13 ILE 29 - QD PHE 34 10.40 +/- 2.13 2.776% * 0.0256% (0.43 1.00 0.02 0.02) = 0.002% HG3 LYS+ 60 - QD PHE 34 15.26 +/- 4.06 1.127% * 0.0569% (0.97 1.00 0.02 0.02) = 0.002% HD3 LYS+ 81 - QD PHE 34 19.17 +/- 2.80 0.306% * 0.0526% (0.89 1.00 0.02 0.02) = 0.001% QG2 THR 24 - QD PHE 34 14.10 +/- 2.00 0.773% * 0.0194% (0.33 1.00 0.02 0.02) = 0.001% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.41, 7.32, 133.40 ppm): 9 chemical-shift based assignments, quality = 0.956, support = 1.59, residual support = 4.62: T QG2 THR 38 - QD PHE 34 3.60 +/- 1.24 47.368% * 88.4539% (0.96 10.00 1.61 4.75) = 96.788% kept QB ALA 42 - QD PHE 34 6.15 +/- 1.71 18.258% * 4.5155% (0.92 1.00 0.86 0.22) = 1.904% kept QB ALA 37 - QD PHE 34 5.95 +/- 1.38 21.355% * 1.3634% (0.96 1.00 0.25 0.02) = 0.673% kept HD3 LYS+ 20 - QD PHE 34 8.62 +/- 1.84 5.392% * 4.0126% (0.45 1.00 1.58 3.78) = 0.500% kept HD3 LYS+ 44 - QD PHE 34 11.80 +/- 1.82 3.975% * 1.4183% (0.89 1.00 0.28 0.02) = 0.130% kept HG3 LYS+ 108 - QD PHE 34 19.62 +/- 5.77 0.760% * 0.1018% (0.89 1.00 0.02 0.02) = 0.002% HG3 LYS+ 55 - QD PHE 34 16.26 +/- 3.75 0.743% * 0.0643% (0.56 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - QD PHE 34 15.37 +/- 3.87 0.968% * 0.0387% (0.34 1.00 0.02 0.02) = 0.001% HG LEU 90 - QD PHE 34 14.62 +/- 4.44 1.181% * 0.0316% (0.28 1.00 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 0 structures by 0.03 A, kept. Peak 291 (0.69, 7.32, 133.42 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 4.7, residual support = 32.3: QD1 ILE 19 - QD PHE 34 2.50 +/- 0.56 58.643% * 59.1945% (1.00 5.08 32.38) = 79.680% kept HG12 ILE 19 - QD PHE 34 4.08 +/- 1.02 23.228% * 37.4591% (0.98 3.28 32.38) = 19.972% kept QG2 VAL 94 - QD PHE 34 7.42 +/- 1.97 4.864% * 2.7330% (0.99 0.24 0.02) = 0.305% kept HG LEU 67 - QD PHE 34 9.25 +/- 1.97 7.294% * 0.1692% (0.73 0.02 0.02) = 0.028% QG1 VAL 62 - QD PHE 34 14.37 +/- 3.34 1.950% * 0.1319% (0.57 0.02 0.02) = 0.006% QG2 ILE 101 - QD PHE 34 10.43 +/- 2.17 2.677% * 0.0874% (0.38 0.02 0.02) = 0.005% HG2 PRO 59 - QD PHE 34 18.23 +/- 4.71 0.483% * 0.1600% (0.69 0.02 0.02) = 0.002% QG2 ILE 48 - QD PHE 34 11.48 +/- 1.93 0.861% * 0.0648% (0.28 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.92, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 4.23, residual support = 22.3: * HN PHE 21 - QD PHE 21 2.71 +/- 0.83 61.394% * 65.2531% (0.31 4.39 26.69) = 79.100% kept HN ARG+ 22 - QD PHE 21 3.89 +/- 0.96 34.129% * 30.7971% (0.17 3.65 5.74) = 20.753% kept HN THR 96 - QD PHE 21 10.55 +/- 2.19 1.664% * 3.1790% (0.22 0.30 0.02) = 0.104% kept HN GLN 102 - QD PHE 21 10.22 +/- 2.65 2.814% * 0.7707% (0.79 0.02 0.02) = 0.043% Distance limit 4.74 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 = 3.04, residual support = 26.7: O T QE PHE 21 - QD PHE 21 2.23 +/- 0.00 100.000% *100.0000% (0.44 10.0 10.00 3.04 26.69) = 100.000% kept Distance limit 3.70 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): 3 chemical-shift based assignments, quality = 0.646, support = 2.16, residual support = 26.7: O HB2 PHE 21 - QD PHE 21 2.48 +/- 0.16 85.146% * 99.9413% (0.65 10.0 2.16 26.69) = 99.996% kept HE3 LYS+ 55 - QD PHE 21 11.01 +/- 3.92 14.329% * 0.0224% (0.15 1.0 0.02 0.02) = 0.004% HB3 ASN 76 - QD PHE 21 14.88 +/- 2.34 0.525% * 0.0363% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 300 (2.76, 6.88, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.454, support = 2.84, residual support = 26.4: O HB3 PHE 21 - QD PHE 21 2.55 +/- 0.19 87.534% * 84.9279% (0.45 10.0 2.85 26.69) = 97.535% kept HE3 LYS+ 20 - QD PHE 21 5.94 +/- 1.48 12.466% * 15.0721% (0.69 1.0 2.32 16.37) = 2.465% kept Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.94, 6.89, 131.81 ppm): 9 chemical-shift based assignments, quality = 0.789, support = 5.99, residual support = 42.7: T HB ILE 29 - QD PHE 21 3.30 +/- 0.88 46.480% * 93.7809% (0.79 10.00 6.08 43.46) = 98.249% kept HB2 LEU 23 - QD PHE 21 6.10 +/- 0.95 12.113% * 2.8890% (0.52 1.00 0.94 1.94) = 0.789% kept HG3 PRO 31 - QD PHE 21 5.80 +/- 2.18 21.522% * 1.3723% (0.75 1.00 0.31 0.56) = 0.666% kept HB3 LYS+ 55 - QD PHE 21 9.78 +/- 3.08 7.501% * 1.6636% (0.79 1.00 0.35 0.02) = 0.281% kept HB2 GLU- 75 - QD PHE 21 12.11 +/- 2.82 2.759% * 0.1108% (0.93 1.00 0.02 0.02) = 0.007% HB3 GLU- 56 - QD PHE 21 11.33 +/- 3.00 2.330% * 0.0570% (0.48 1.00 0.02 0.02) = 0.003% HB3 PRO 35 - QD PHE 21 13.20 +/- 1.82 1.241% * 0.0758% (0.64 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - QD PHE 21 14.44 +/- 3.97 2.765% * 0.0326% (0.27 1.00 0.02 0.02) = 0.002% HB3 GLN 102 - QD PHE 21 10.83 +/- 3.15 3.290% * 0.0181% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.66, 6.88, 131.76 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 1.98, residual support = 4.85: HB3 ARG+ 22 - QD PHE 21 5.65 +/- 1.08 37.073% * 81.6306% (0.64 2.28 5.74) = 84.392% kept HB3 MET 97 - QD PHE 21 7.09 +/- 2.76 33.288% * 16.3996% (0.71 0.41 0.02) = 15.223% kept HD3 LYS+ 55 - QD PHE 21 10.23 +/- 3.82 24.704% * 0.3917% (0.35 0.02 0.02) = 0.270% kept HG3 ARG+ 84 - QD PHE 21 14.05 +/- 2.48 3.039% * 0.9873% (0.88 0.02 0.02) = 0.084% HB3 LYS+ 81 - QD PHE 21 17.21 +/- 2.37 1.896% * 0.5909% (0.53 0.02 0.02) = 0.031% Distance limit 4.66 A violated in 0 structures by 0.20 A, kept. Peak 303 (0.94, 6.88, 131.84 ppm): 9 chemical-shift based assignments, quality = 0.925, support = 3.4, residual support = 36.5: HG12 ILE 29 - QD PHE 21 4.03 +/- 1.25 26.786% * 45.0048% (0.97 4.11 43.46) = 43.348% kept QG2 ILE 29 - QD PHE 21 3.23 +/- 1.15 31.726% * 33.0707% (0.90 3.25 43.46) = 37.729% kept HG12 ILE 68 - QD PHE 21 5.07 +/- 2.55 25.049% * 20.8827% (0.90 2.05 6.92) = 18.810% kept QD1 LEU 17 - QD PHE 21 8.34 +/- 2.66 6.344% * 0.2146% (0.95 0.02 0.02) = 0.049% QG2 VAL 62 - QD PHE 21 11.29 +/- 3.51 4.946% * 0.2146% (0.95 0.02 0.02) = 0.038% HG3 LYS+ 63 - QD PHE 21 14.13 +/- 3.93 1.456% * 0.1816% (0.80 0.02 0.02) = 0.010% QG2 VAL 99 - QD PHE 21 8.63 +/- 1.52 1.795% * 0.1104% (0.49 0.02 0.02) = 0.007% QG2 VAL 73 - QD PHE 21 10.06 +/- 2.11 1.387% * 0.1017% (0.45 0.02 0.02) = 0.005% QG1 VAL 105 - QD PHE 21 12.94 +/- 2.44 0.510% * 0.2189% (0.97 0.02 0.02) = 0.004% Distance limit 3.92 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): 9 chemical-shift based assignments, quality = 0.725, support = 4.58, residual support = 34.9: T HB3 LYS+ 32 - QE PHE 34 3.87 +/- 1.52 28.836% * 43.5327% (0.90 10.00 5.36 36.16) = 47.243% kept T HB ILE 19 - QE PHE 34 4.06 +/- 1.34 24.519% * 31.6112% (0.65 10.00 3.83 32.38) = 29.170% kept T HD3 LYS+ 32 - QE PHE 34 3.93 +/- 1.65 27.411% * 22.4002% (0.46 10.00 3.99 36.16) = 23.108% kept HB3 LEU 17 - QE PHE 34 7.54 +/- 2.27 9.465% * 0.6987% (0.36 1.00 0.81 5.67) = 0.249% kept HG LEU 17 - QE PHE 34 8.20 +/- 2.11 3.972% * 1.3479% (0.62 1.00 0.91 5.67) = 0.202% kept T HD3 LYS+ 60 - QE PHE 34 14.46 +/- 4.93 2.176% * 0.2605% (0.54 10.00 0.02 0.02) = 0.021% T HB3 LEU 90 - QE PHE 34 12.82 +/- 4.44 1.110% * 0.0911% (0.19 10.00 0.02 0.02) = 0.004% HG3 LYS+ 60 - QE PHE 34 14.25 +/- 4.42 2.357% * 0.0334% (0.69 1.00 0.02 0.02) = 0.003% HD3 LYS+ 81 - QE PHE 34 18.88 +/- 3.20 0.153% * 0.0242% (0.50 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 314 (1.40, 7.35, 131.45 ppm): 10 chemical-shift based assignments, quality = 0.606, support = 1.8, residual support = 4.36: T QG2 THR 38 - QE PHE 34 4.64 +/- 1.62 18.786% * 72.8551% (0.62 10.00 1.82 4.75) = 82.280% kept HD3 LYS+ 20 - QE PHE 34 7.83 +/- 2.19 6.959% * 11.5523% (0.78 1.00 2.28 3.78) = 4.833% kept HB2 LYS+ 20 - QE PHE 34 6.34 +/- 2.21 14.480% * 5.4131% (0.39 1.00 2.12 3.78) = 4.712% kept QB ALA 42 - QE PHE 34 5.88 +/- 2.13 15.463% * 3.8084% (0.68 1.00 0.87 0.22) = 3.540% kept HB3 LYS+ 20 - QE PHE 34 6.67 +/- 2.38 13.420% * 2.7687% (0.18 1.00 2.37 3.78) = 2.234% kept QB ALA 37 - QE PHE 34 7.26 +/- 1.81 12.335% * 2.5954% (0.62 1.00 0.65 0.02) = 1.925% kept QG2 THR 39 - QE PHE 34 6.30 +/- 2.27 15.875% * 0.4514% (0.33 1.00 0.21 0.02) = 0.431% kept HD3 LYS+ 44 - QE PHE 34 11.52 +/- 2.05 1.466% * 0.4937% (0.28 1.00 0.28 0.02) = 0.043% HG2 LYS+ 78 - QE PHE 34 16.91 +/- 3.37 0.742% * 0.0261% (0.20 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - QE PHE 34 19.24 +/- 5.92 0.473% * 0.0357% (0.28 1.00 0.02 0.02) = 0.001% Distance limit 4.71 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 = 0.869, support = 5.34, residual support = 32.2: QD1 ILE 19 - QE PHE 34 3.07 +/- 0.95 40.861% * 60.3262% (0.89 6.03 32.38) = 67.470% kept HG12 ILE 19 - QE PHE 34 3.83 +/- 1.52 31.899% * 36.7390% (0.83 3.95 32.38) = 32.078% kept QG2 VAL 94 - QE PHE 34 7.13 +/- 2.13 6.074% * 2.2657% (0.85 0.24 0.02) = 0.377% kept HG LEU 67 - QE PHE 34 8.57 +/- 2.38 9.446% * 0.1799% (0.80 0.02 0.02) = 0.047% QG2 ILE 101 - QE PHE 34 10.05 +/- 2.46 3.586% * 0.1091% (0.49 0.02 0.02) = 0.011% QG1 VAL 62 - QE PHE 34 13.73 +/- 3.25 2.658% * 0.0853% (0.38 0.02 0.02) = 0.006% QG2 ILE 48 - QE PHE 34 10.51 +/- 2.32 2.482% * 0.0853% (0.38 0.02 0.02) = 0.006% HG2 PRO 59 - QE PHE 34 17.31 +/- 4.79 0.798% * 0.1732% (0.77 0.02 0.02) = 0.004% HG LEU 74 - QE PHE 34 10.65 +/- 2.81 2.196% * 0.0363% (0.16 0.02 0.02) = 0.002% Distance limit 4.67 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 = 0.664, support = 1.92, residual support = 0.923: QE PHE 34 - QE PHE 21 4.89 +/- 1.43 24.386% * 74.6562% (0.71 2.24 0.93) = 80.021% kept QD PHE 34 - QE PHE 21 5.82 +/- 1.49 18.192% * 13.8311% (0.32 0.92 0.93) = 11.059% kept HZ PHE 34 - QE PHE 21 5.87 +/- 2.02 19.198% * 9.9322% (0.71 0.30 0.93) = 8.381% kept HZ2 TRP 51 - QE PHE 21 9.16 +/- 2.39 8.124% * 0.6667% (0.71 0.02 0.02) = 0.238% kept HN VAL 47 - QE PHE 21 7.08 +/- 1.34 12.413% * 0.2464% (0.26 0.02 0.02) = 0.134% kept HE ARG+ 53 - QE PHE 21 11.95 +/- 3.92 10.839% * 0.1990% (0.21 0.02 0.02) = 0.095% HE22 GLN 102 - QE PHE 21 11.45 +/- 3.17 4.556% * 0.2464% (0.26 0.02 0.02) = 0.049% HN ARG+ 84 - QE PHE 21 13.20 +/- 1.98 2.291% * 0.2219% (0.24 0.02 0.02) = 0.022% Distance limit 4.65 A violated in 0 structures by 0.19 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): 14 chemical-shift based assignments, quality = 0.378, support = 2.14, residual support = 19.6: HG12 ILE 68 - QE PHE 21 4.62 +/- 2.43 19.782% * 20.9097% (0.33 2.52 6.92) = 29.997% kept HG13 ILE 68 - QE PHE 21 4.62 +/- 2.08 13.429% * 24.4102% (0.44 2.24 6.92) = 23.773% kept QG2 ILE 29 - QE PHE 21 4.04 +/- 1.40 19.243% * 15.3428% (0.33 1.85 43.46) = 21.411% kept HG12 ILE 29 - QE PHE 21 5.79 +/- 1.35 9.434% * 21.3165% (0.44 1.96 43.46) = 14.584% kept QD1 LEU 67 - QE PHE 21 6.05 +/- 1.64 8.653% * 15.5073% (0.37 1.70 2.26) = 9.731% kept QG2 VAL 62 - QE PHE 21 10.71 +/- 3.79 9.368% * 0.1999% (0.40 0.02 0.02) = 0.136% kept QD1 LEU 17 - QE PHE 21 8.34 +/- 2.68 3.584% * 0.3894% (0.78 0.02 0.02) = 0.101% kept QG1 VAL 47 - QE PHE 21 7.06 +/- 1.92 8.556% * 0.1501% (0.30 0.02 0.02) = 0.093% QG2 VAL 99 - QE PHE 21 8.69 +/- 1.71 1.888% * 0.4767% (0.96 0.02 0.02) = 0.065% QG2 VAL 73 - QE PHE 21 9.95 +/- 2.18 1.659% * 0.4693% (0.95 0.02 0.02) = 0.056% HG3 LYS+ 63 - QE PHE 21 13.58 +/- 4.38 2.693% * 0.1213% (0.24 0.02 0.02) = 0.024% QG1 VAL 105 - QE PHE 21 12.91 +/- 2.51 0.532% * 0.3716% (0.75 0.02 0.02) = 0.014% QG2 VAL 87 - QE PHE 21 12.01 +/- 2.88 0.634% * 0.1999% (0.40 0.02 0.02) = 0.009% QG2 VAL 105 - QE PHE 21 12.80 +/- 2.69 0.545% * 0.1352% (0.27 0.02 0.02) = 0.005% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 323 (6.89, 7.04, 130.37 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 3.04, residual support = 26.7: O T QD PHE 21 - QE PHE 21 2.23 +/- 0.00 100.000% *100.0000% (0.97 10.0 10.00 3.04 26.69) = 100.000% kept Distance limit 3.60 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): 9 chemical-shift based assignments, quality = 0.805, support = 4.4, residual support = 35.4: T HB3 LYS+ 32 - HZ PHE 34 5.22 +/- 1.92 24.506% * 44.9561% (0.93 10.00 5.26 36.16) = 45.732% kept T HD3 LYS+ 32 - HZ PHE 34 5.20 +/- 1.74 25.687% * 38.9097% (0.81 10.00 4.30 36.16) = 41.488% kept T HB ILE 19 - HZ PHE 34 5.75 +/- 1.54 20.569% * 13.7817% (0.33 10.00 1.73 32.38) = 11.767% kept HB3 LEU 17 - HZ PHE 34 8.48 +/- 3.10 13.417% * 1.4950% (0.70 1.00 0.88 5.67) = 0.833% kept HG LEU 17 - HZ PHE 34 9.30 +/- 2.89 5.255% * 0.7031% (0.30 1.00 0.98 5.67) = 0.153% kept T HD3 LYS+ 60 - HZ PHE 34 16.13 +/- 5.67 4.751% * 0.1162% (0.24 10.00 0.02 0.02) = 0.023% HG3 LYS+ 60 - HZ PHE 34 15.95 +/- 5.10 5.117% * 0.0175% (0.36 1.00 0.02 0.02) = 0.004% HG3 LYS+ 78 - HZ PHE 34 18.34 +/- 3.76 0.455% * 0.0104% (0.21 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - HZ PHE 34 21.37 +/- 3.86 0.242% * 0.0104% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.01 A, kept. Peak 333 (1.32, 7.33, 128.67 ppm): 5 chemical-shift based assignments, quality = 0.279, support = 1.31, residual support = 4.06: HB2 LEU 17 - HZ PHE 34 8.39 +/- 2.83 27.028% * 55.6356% (0.33 1.53 5.67) = 51.372% kept HG3 LYS+ 20 - HZ PHE 34 7.73 +/- 3.31 34.240% * 24.8568% (0.15 1.51 3.78) = 29.077% kept QG2 THR 46 - HZ PHE 34 9.58 +/- 4.22 31.156% * 18.2080% (0.36 0.45 0.27) = 19.381% kept QB ALA 103 - HZ PHE 34 14.66 +/- 3.28 3.895% * 0.8773% (0.39 0.02 0.02) = 0.117% kept HB2 LYS+ 55 - HZ PHE 34 16.50 +/- 4.30 3.681% * 0.4223% (0.19 0.02 0.02) = 0.053% Distance limit 4.20 A violated in 5 structures by 0.80 A, kept. Peak 334 (9.49, 7.15, 128.31 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 2.01, residual support = 66.8: * O HE1 TRP 51 - HD1 TRP 51 2.64 +/- 0.00 98.949% * 99.8657% (0.87 10.0 2.01 66.80) = 99.999% kept HN ALA 70 - HD1 TRP 51 17.14 +/- 3.65 0.598% * 0.1141% (0.99 1.0 0.02 0.02) = 0.001% HN HIS+ 98 - HD1 TRP 51 17.13 +/- 2.27 0.453% * 0.0202% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 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): 1 chemical-shift based assignment, quality = 0.671, support = 3.33, residual support = 66.8: O HB2 TRP 51 - HD1 TRP 51 3.02 +/- 0.24 100.000% *100.0000% (0.67 10.0 3.33 66.80) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 342 (1.79, 7.15, 128.34 ppm): 7 chemical-shift based assignments, quality = 0.693, support = 1.2, residual support = 1.8: HB3 ARG+ 53 - HD1 TRP 51 4.08 +/- 2.07 63.111% * 41.4894% (0.68 1.27 1.98) = 89.720% kept HB3 LYS+ 44 - HD1 TRP 51 11.31 +/- 3.01 8.455% * 21.3377% (0.68 0.65 0.24) = 6.182% kept HB3 LYS+ 63 - HD1 TRP 51 14.67 +/- 4.84 2.834% * 35.0682% (0.97 0.75 0.29) = 3.405% kept HB3 LYS+ 108 - HD1 TRP 51 19.32 +/- 8.03 15.202% * 0.7969% (0.83 0.02 0.02) = 0.415% kept HG2 PRO 31 - HD1 TRP 51 14.05 +/- 2.88 8.088% * 0.9519% (0.99 0.02 0.02) = 0.264% kept HB2 ARG+ 84 - HD1 TRP 51 19.41 +/- 4.62 1.705% * 0.1888% (0.20 0.02 0.02) = 0.011% HD3 LYS+ 72 - HD1 TRP 51 21.12 +/- 2.65 0.606% * 0.1671% (0.17 0.02 0.02) = 0.003% Distance limit 4.66 A violated in 0 structures by 0.09 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 = 66.8: * O HZ2 TRP 51 - HH2 TRP 51 2.52 +/- 0.00 92.416% * 99.5756% (0.99 10.0 1.76 66.80) = 99.994% kept HN VAL 47 - HH2 TRP 51 10.37 +/- 3.68 4.414% * 0.0646% (0.56 1.0 0.02 2.85) = 0.003% QE PHE 34 - HH2 TRP 51 13.10 +/- 2.32 0.893% * 0.1130% (0.99 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HH2 TRP 51 14.36 +/- 2.92 0.727% * 0.1130% (0.99 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HH2 TRP 51 18.93 +/- 5.73 0.893% * 0.0600% (0.52 1.0 0.02 0.02) = 0.001% QD PHE 34 - HH2 TRP 51 14.23 +/- 2.18 0.658% * 0.0738% (0.64 1.0 0.02 0.02) = 0.001% Distance limit 3.70 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 = 66.8: * O HZ3 TRP 51 - HH2 TRP 51 2.44 +/- 0.00 99.202% * 99.9200% (0.99 10.0 2.00 66.80) = 99.999% kept QE TYR 83 - HH2 TRP 51 16.07 +/- 3.88 0.798% * 0.0800% (0.79 1.0 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 352 (0.58, 7.19, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.877, support = 4.89, residual support = 32.7: T QD1 LEU 23 - HH2 TRP 51 2.51 +/- 0.71 97.701% * 99.6997% (0.88 10.00 4.89 32.74) = 99.993% kept T QD1 ILE 101 - HH2 TRP 51 12.44 +/- 3.11 2.299% * 0.3003% (0.26 10.00 0.02 0.02) = 0.007% Distance limit 4.60 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 = 0.162, support = 3.95, residual support = 66.8: O HE3 TRP 51 - HH2 TRP 51 4.34 +/- 0.00 45.639% * 58.3293% (0.09 10.0 2.79 66.80) = 54.027% kept HE3 TRP 51 - HN TRP 51 4.08 +/- 0.72 54.361% * 41.6707% (0.25 1.0 5.31 66.80) = 45.973% kept Distance limit 4.32 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 = 0.294, support = 0.02, residual support = 0.02: HE ARG+ 53 - HN VAL 47 11.34 +/- 3.72 40.739% * 46.9625% (0.32 0.02 0.02) = 57.260% kept HE22 GLN 102 - HN VAL 47 15.10 +/- 4.84 25.897% * 45.7267% (0.31 0.02 0.02) = 35.440% kept HN GLU- 64 - HN VAL 47 12.79 +/- 3.91 33.364% * 7.3108% (0.05 0.02 0.02) = 7.300% kept Distance limit 3.77 A violated in 19 structures by 5.40 A, eliminated. Peak unassigned. Peak 362 (7.37, 7.28, 122.66 ppm): 3 chemical-shift based assignments, quality = 0.0329, support = 0.02, residual support = 0.02: HE ARG+ 53 - HN VAL 47 11.34 +/- 3.72 40.739% * 46.2622% (0.04 0.02 0.02) = 56.307% kept HE22 GLN 102 - HN VAL 47 15.10 +/- 4.84 25.897% * 44.2512% (0.03 0.02 0.02) = 34.237% kept HN GLU- 64 - HN VAL 47 12.79 +/- 3.91 33.364% * 9.4866% (0.01 0.02 0.02) = 9.456% kept Distance limit 4.32 A violated in 19 structures by 4.89 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 = 2.7, residual support = 66.8: O HZ3 TRP 51 - HE3 TRP 51 2.49 +/- 0.00 99.452% * 99.7968% (0.36 10.0 2.70 66.80) = 99.999% kept QE TYR 83 - HE3 TRP 51 16.34 +/- 2.76 0.548% * 0.2032% (0.74 1.0 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 380 (0.89, 7.49, 120.17 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 1.28, residual support = 2.79: QG1 VAL 47 - HE3 TRP 51 8.91 +/- 3.82 16.827% * 48.8685% (0.82 1.31 2.85) = 52.002% kept QG2 VAL 47 - HE3 TRP 51 9.04 +/- 3.78 15.672% * 46.2596% (0.78 1.30 2.85) = 45.850% kept QG2 VAL 105 - HE3 TRP 51 14.24 +/- 4.82 10.752% * 0.7734% (0.85 0.02 0.02) = 0.526% kept QG2 VAL 87 - HE3 TRP 51 15.31 +/- 6.98 8.654% * 0.6474% (0.71 0.02 0.02) = 0.354% kept QG1 VAL 80 - HE3 TRP 51 17.71 +/- 3.98 5.947% * 0.8837% (0.97 0.02 0.02) = 0.332% kept QD1 LEU 67 - HE3 TRP 51 12.35 +/- 2.24 6.408% * 0.6814% (0.75 0.02 0.02) = 0.276% kept HG13 ILE 68 - HE3 TRP 51 13.85 +/- 2.77 5.257% * 0.6124% (0.67 0.02 0.02) = 0.204% kept QG1 VAL 40 - HE3 TRP 51 13.76 +/- 2.26 4.709% * 0.6474% (0.71 0.02 0.02) = 0.193% kept QG2 ILE 100 - HE3 TRP 51 11.70 +/- 2.92 13.372% * 0.1764% (0.19 0.02 0.02) = 0.149% kept QG2 VAL 99 - HE3 TRP 51 14.62 +/- 3.06 7.417% * 0.1376% (0.15 0.02 0.02) = 0.065% QG2 VAL 73 - HE3 TRP 51 16.17 +/- 2.69 2.984% * 0.1561% (0.17 0.02 0.02) = 0.029% QD1 LEU 90 - HE3 TRP 51 18.12 +/- 4.58 2.000% * 0.1561% (0.17 0.02 0.02) = 0.020% Distance limit 4.23 A violated in 10 structures by 1.86 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): 8 chemical-shift based assignments, quality = 0.67, support = 2.01, residual support = 15.3: HB2 ASP- 82 - QE TYR 83 5.96 +/- 1.55 21.647% * 62.5827% (0.86 2.46 24.14) = 60.467% kept HB3 LYS+ 78 - QE TYR 83 5.69 +/- 2.54 30.375% * 14.5023% (0.33 1.50 3.49) = 19.662% kept HB3 GLU- 75 - QE TYR 83 5.16 +/- 1.39 28.463% * 14.5388% (0.41 1.20 0.20) = 18.471% kept HG2 GLN 102 - QE TYR 83 12.74 +/- 4.07 3.686% * 5.9269% (0.89 0.23 0.02) = 0.975% kept HG3 GLN 102 - QE TYR 83 12.79 +/- 4.37 4.053% * 0.9907% (0.15 0.23 0.02) = 0.179% kept HB3 PRO 104 - QE TYR 83 15.30 +/- 6.50 5.736% * 0.4118% (0.70 0.02 0.02) = 0.105% kept HG2 PRO 104 - QE TYR 83 14.46 +/- 5.88 3.365% * 0.5234% (0.89 0.02 0.02) = 0.079% HB VAL 99 - QE TYR 83 11.95 +/- 2.74 2.675% * 0.5234% (0.89 0.02 0.02) = 0.062% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 475 (7.06, 6.73, 118.61 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.72, residual support = 70.3: * O T QD TYR 83 - QE TYR 83 2.26 +/- 0.00 98.690% * 99.9620% (0.87 10.0 10.00 2.72 70.32) = 99.999% kept QE PHE 21 - QE TYR 83 10.57 +/- 1.86 1.310% * 0.0380% (0.33 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.42 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): 2 chemical-shift based assignments, quality = 0.846, support = 1.09, residual support = 3.46: T HB2 LYS+ 78 - QE TYR 83 4.55 +/- 2.34 76.019% * 97.4772% (0.85 10.00 1.09 3.49) = 99.190% kept HB3 ASP- 28 - QE TYR 83 12.42 +/- 3.87 23.981% * 2.5228% (0.92 1.00 0.26 0.02) = 0.810% kept Distance limit 4.31 A violated in 5 structures by 0.94 A, kept. Peak 480 (0.90, 6.73, 118.58 ppm): 10 chemical-shift based assignments, quality = 0.52, support = 1.87, residual support = 2.6: QG2 VAL 73 - QE TYR 83 3.52 +/- 1.40 33.080% * 42.5121% (0.35 2.62 2.40) = 63.865% kept QG1 VAL 80 - QE TYR 83 4.50 +/- 1.52 20.153% * 22.4763% (0.78 0.62 4.98) = 20.571% kept QG1 VAL 47 - QE TYR 83 9.62 +/- 3.92 13.899% * 19.6019% (0.93 0.46 0.26) = 12.373% kept QG2 VAL 47 - QE TYR 83 10.26 +/- 3.88 4.277% * 11.4156% (0.49 0.50 0.26) = 2.217% kept QD1 LEU 67 - QE TYR 83 7.70 +/- 3.10 9.726% * 0.8341% (0.91 0.02 0.02) = 0.368% kept HG13 ILE 68 - QE TYR 83 8.98 +/- 2.96 9.356% * 0.7978% (0.87 0.02 0.02) = 0.339% kept QG2 VAL 105 - QE TYR 83 13.30 +/- 5.45 3.811% * 0.8624% (0.94 0.02 0.02) = 0.149% kept QG1 VAL 40 - QE TYR 83 12.23 +/- 3.15 3.391% * 0.3875% (0.42 0.02 0.02) = 0.060% QG2 VAL 87 - QE TYR 83 11.56 +/- 1.89 1.091% * 0.8176% (0.89 0.02 0.02) = 0.041% QG2 VAL 99 - QE TYR 83 10.39 +/- 2.28 1.216% * 0.2948% (0.32 0.02 0.02) = 0.016% Distance limit 4.10 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 = 66.8: * O HH2 TRP 51 - HZ2 TRP 51 2.52 +/- 0.00 85.405% * 84.1877% (0.96 10.0 1.76 66.80) = 98.569% kept HN TRP 51 - HZ2 TRP 51 6.20 +/- 0.86 6.605% * 15.7873% (0.87 1.0 3.68 66.80) = 1.430% kept HN TRP 51 - HN ILE 48 7.56 +/- 1.43 4.558% * 0.0118% (0.12 1.0 0.02 0.02) = 0.001% HH2 TRP 51 - HN ILE 48 11.15 +/- 3.43 3.432% * 0.0131% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 3.67 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 = 52.1: * HA PHE 34 - QD PHE 34 2.54 +/- 0.61 90.154% * 99.7636% (0.52 2.81 52.14) = 99.974% kept HA ILE 68 - QD PHE 34 6.52 +/- 1.44 9.846% * 0.2364% (0.17 0.02 0.02) = 0.026% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 518 (7.04, 6.85, 129.44 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 1.12, residual support = 26.7: * O QE PHE 21 - HZ PHE 21 2.18 +/- 0.00 99.277% * 99.9052% (0.97 10.0 1.12 26.69) = 99.999% kept QD TYR 83 - HZ PHE 21 12.42 +/- 2.30 0.723% * 0.0948% (0.52 1.0 0.02 0.02) = 0.001% Distance limit 4.46 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 = 2.72, residual support = 70.3: * O QE TYR 83 - QD TYR 83 2.26 +/- 0.00 99.271% * 99.8807% (0.81 10.0 2.72 70.32) = 99.999% kept HZ3 TRP 51 - QD TYR 83 16.35 +/- 3.94 0.729% * 0.1193% (0.97 1.0 0.02 0.02) = 0.001% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 522 (2.98, 7.08, 133.60 ppm): 3 chemical-shift based assignments, quality = 0.364, support = 0.02, residual support = 0.02: HB3 ASN 76 - QD TYR 83 6.89 +/- 1.76 68.544% * 35.3226% (0.37 0.02 0.02) = 70.372% kept HB2 PHE 21 - QD TYR 83 12.75 +/- 2.42 16.641% * 33.4881% (0.35 0.02 0.02) = 16.198% kept HE3 LYS+ 55 - QD TYR 83 16.84 +/- 4.35 14.815% * 31.1894% (0.33 0.02 0.02) = 13.430% kept Distance limit 4.47 A violated in 15 structures by 2.36 A, eliminated. Peak unassigned. Peak 523 (3.86, 7.32, 133.43 ppm): 5 chemical-shift based assignments, quality = 0.912, support = 0.02, residual support = 0.02: HB3 SER 88 - QD PHE 34 13.53 +/- 3.65 26.594% * 24.1306% (0.97 0.02 0.02) = 31.148% kept HB2 SER 85 - QD PHE 34 13.85 +/- 2.24 20.151% * 24.6181% (0.99 0.02 0.02) = 24.079% kept HB3 SER 77 - QD PHE 34 15.13 +/- 2.42 18.924% * 23.7582% (0.95 0.02 0.02) = 21.823% kept HD3 PRO 86 - QD PHE 34 15.09 +/- 2.69 17.224% * 21.3545% (0.86 0.02 0.02) = 17.853% kept HD2 PRO 86 - QD PHE 34 14.96 +/- 2.61 17.107% * 6.1386% (0.25 0.02 0.02) = 5.097% kept Distance limit 4.88 A violated in 19 structures by 5.50 A, eliminated. Peak unassigned. Peak 524 (8.75, 7.32, 133.43 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 4.3, residual support = 52.1: * HN PHE 34 - QD PHE 34 3.28 +/- 0.44 88.710% * 98.2796% (0.64 4.30 52.14) = 99.927% kept HN ILE 101 - QD PHE 34 10.95 +/- 2.68 7.833% * 0.5396% (0.75 0.02 0.02) = 0.048% HN VAL 62 - QD PHE 34 16.32 +/- 3.34 2.211% * 0.6680% (0.93 0.02 0.02) = 0.017% HN GLU- 56 - QD PHE 34 16.33 +/- 3.10 1.246% * 0.5128% (0.72 0.02 0.02) = 0.007% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 525 (3.69, 7.15, 128.34 ppm): 3 chemical-shift based assignments, quality = 0.968, support = 3.36, residual support = 19.0: HD2 PRO 52 - HD1 TRP 51 3.95 +/- 0.87 89.915% * 99.0140% (0.97 3.37 19.02) = 99.947% kept HA SER 27 - HD1 TRP 51 11.19 +/- 2.20 7.737% * 0.4536% (0.75 0.02 0.02) = 0.039% HA LYS+ 81 - HD1 TRP 51 22.55 +/- 4.91 2.349% * 0.5323% (0.88 0.02 0.02) = 0.014% Distance limit 4.93 A violated in 0 structures by 0.04 A, kept. Peak 526 (9.50, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.82, residual support = 66.8: * O HE1 TRP 51 - HZ2 TRP 51 2.85 +/- 0.00 82.092% * 99.8703% (0.98 10.0 1.82 66.80) = 99.996% kept HN ALA 70 - HN ILE 48 10.85 +/- 3.93 11.029% * 0.0140% (0.13 1.0 0.02 1.50) = 0.002% HE1 TRP 51 - HN ILE 48 10.13 +/- 2.64 6.154% * 0.0153% (0.14 1.0 0.02 0.02) = 0.001% HN ALA 70 - HZ2 TRP 51 16.54 +/- 3.97 0.724% * 0.1003% (0.90 1.0 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 527 (1.96, 7.33, 114.77 ppm): 10 chemical-shift based assignments, quality = 0.484, support = 0.715, residual support = 3.43: HB3 LYS+ 55 - HZ2 TRP 51 9.56 +/- 2.96 19.245% * 88.2255% (0.49 0.75 3.60) = 95.144% kept HG3 PRO 31 - HZ2 TRP 51 12.70 +/- 3.36 10.076% * 2.5430% (0.53 0.02 0.02) = 1.436% kept HB2 LYS+ 108 - HZ2 TRP 51 18.92 +/- 7.93 11.199% * 1.8140% (0.37 0.02 0.02) = 1.138% kept HG3 PRO 104 - HZ2 TRP 51 17.00 +/- 5.94 3.994% * 4.1926% (0.87 0.02 0.33) = 0.938% kept HB2 GLU- 75 - HZ2 TRP 51 17.60 +/- 5.31 5.111% * 1.4918% (0.31 0.02 0.02) = 0.427% kept HB3 LYS+ 55 - HN ILE 48 9.95 +/- 2.93 14.763% * 0.3290% (0.07 0.02 0.02) = 0.272% kept HG3 PRO 31 - HN ILE 48 10.64 +/- 2.47 12.580% * 0.3556% (0.07 0.02 0.14) = 0.251% kept HG3 PRO 104 - HN ILE 48 17.55 +/- 4.18 5.477% * 0.5862% (0.12 0.02 0.02) = 0.180% kept HB2 GLU- 75 - HN ILE 48 12.69 +/- 5.36 14.497% * 0.2086% (0.04 0.02 0.02) = 0.169% kept HB2 LYS+ 108 - HN ILE 48 21.02 +/- 6.65 3.058% * 0.2537% (0.05 0.02 0.02) = 0.043% Distance limit 5.32 A violated in 6 structures by 1.19 A, kept. Peak 528 (0.58, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 3.32, residual support = 32.7: QD1 LEU 23 - HZ2 TRP 51 3.04 +/- 0.66 73.447% * 99.5647% (0.80 3.32 32.74) = 99.962% kept QD1 LEU 23 - HN ILE 48 7.90 +/- 2.23 17.162% * 0.0839% (0.11 0.02 0.02) = 0.020% QD1 ILE 101 - HZ2 TRP 51 12.30 +/- 3.27 3.474% * 0.3082% (0.41 0.02 0.02) = 0.015% QD1 ILE 101 - HN ILE 48 12.11 +/- 3.30 5.917% * 0.0431% (0.06 0.02 0.02) = 0.003% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.39, 7.15, 128.34 ppm): 8 chemical-shift based assignments, quality = 0.922, support = 3.06, residual support = 66.6: * HA TRP 51 - HD1 TRP 51 4.04 +/- 0.49 59.180% * 97.3985% (0.92 3.07 66.80) = 99.761% kept HA ASN 57 - HD1 TRP 51 11.07 +/- 2.63 7.959% * 0.5127% (0.75 0.02 0.02) = 0.071% HA LYS+ 60 - HD1 TRP 51 11.53 +/- 2.67 8.253% * 0.4340% (0.63 0.02 0.02) = 0.062% HA SER 88 - HD1 TRP 51 19.62 +/- 7.12 5.179% * 0.4608% (0.67 0.02 0.02) = 0.041% HA THR 24 - HD1 TRP 51 9.23 +/- 2.25 10.023% * 0.1865% (0.27 0.02 0.02) = 0.032% HA2 GLY 26 - HD1 TRP 51 9.54 +/- 2.05 8.189% * 0.1673% (0.24 0.02 0.02) = 0.024% HA ALA 37 - HD1 TRP 51 21.57 +/- 2.82 0.523% * 0.4872% (0.71 0.02 0.02) = 0.004% HA THR 38 - HD1 TRP 51 19.45 +/- 2.56 0.695% * 0.3530% (0.51 0.02 0.02) = 0.004% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 530 (3.04, 7.49, 120.17 ppm): 1 chemical-shift based assignment, quality = 0.593, support = 3.91, residual support = 66.8: O T HB2 TRP 51 - HE3 TRP 51 3.74 +/- 0.26 100.000% *100.0000% (0.59 10.0 10.00 3.91 66.80) = 100.000% kept Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.69, 7.49, 120.17 ppm): 3 chemical-shift based assignments, quality = 0.969, support = 3.91, residual support = 19.0: HD2 PRO 52 - HE3 TRP 51 4.99 +/- 0.93 60.811% * 99.1531% (0.97 3.92 19.02) = 99.732% kept HA SER 27 - HE3 TRP 51 9.72 +/- 3.08 25.067% * 0.3896% (0.75 0.02 0.02) = 0.162% kept HA LYS+ 81 - HE3 TRP 51 22.50 +/- 6.01 14.121% * 0.4572% (0.88 0.02 0.02) = 0.107% kept Distance limit 4.91 A violated in 0 structures by 0.16 A, kept. Peak 532 (4.40, 7.49, 120.17 ppm): 8 chemical-shift based assignments, quality = 0.521, support = 3.79, residual support = 64.2: HA TRP 51 - HE3 TRP 51 4.32 +/- 0.71 52.683% * 91.0053% (0.51 3.93 66.80) = 96.122% kept HA THR 24 - HE3 TRP 51 7.55 +/- 2.27 25.003% * 7.5329% (0.71 0.24 0.02) = 3.776% kept HA LYS+ 60 - HE3 TRP 51 13.64 +/- 2.86 9.819% * 0.1959% (0.22 0.02 0.02) = 0.039% HA SER 88 - HE3 TRP 51 19.01 +/- 7.59 6.201% * 0.2194% (0.24 0.02 0.02) = 0.027% HA ASN 57 - HE3 TRP 51 13.21 +/- 2.78 3.232% * 0.2716% (0.30 0.02 0.02) = 0.018% HA LYS+ 66 - HE3 TRP 51 14.87 +/- 2.67 1.655% * 0.3945% (0.44 0.02 0.02) = 0.013% HA ALA 37 - HE3 TRP 51 20.90 +/- 2.83 0.600% * 0.2447% (0.27 0.02 0.02) = 0.003% HA THR 38 - HE3 TRP 51 19.04 +/- 2.18 0.806% * 0.1358% (0.15 0.02 0.02) = 0.002% Distance limit 5.05 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): 2 chemical-shift based assignments, quality = 0.678, support = 0.02, residual support = 0.02: HN SER 88 - QE TYR 83 12.90 +/- 2.24 60.528% * 68.0871% (0.77 0.02 0.02) = 76.590% kept HN GLY 26 - QE TYR 83 16.02 +/- 3.46 39.472% * 31.9129% (0.36 0.02 0.02) = 23.410% kept Distance limit 4.90 A violated in 20 structures by 6.95 A, eliminated. Peak unassigned. Peak 537 (2.45, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 538 (0.92, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (7.48, 7.46, 114.83 ppm): 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): 3 chemical-shift based assignments, quality = 0.313, support = 2.1, residual support = 20.8: HA LEU 74 - QE TYR 83 3.11 +/- 0.98 92.339% * 97.2732% (0.31 2.10 20.81) = 99.868% kept HA ALA 93 - QE TYR 83 10.31 +/- 2.70 4.980% * 1.9718% (0.67 0.02 0.02) = 0.109% kept HB THR 96 - QE TYR 83 12.26 +/- 2.94 2.681% * 0.7550% (0.25 0.02 0.02) = 0.023% Distance limit 4.98 A violated in 0 structures by 0.02 A, kept. Peak 547 (4.70, 6.73, 118.60 ppm): 6 chemical-shift based assignments, quality = 0.286, support = 2.12, residual support = 68.9: HA TYR 83 - QE TYR 83 4.68 +/- 0.34 59.489% * 88.9840% (0.28 2.17 70.32) = 98.008% kept HA2 GLY 30 - QE TYR 83 12.19 +/- 4.44 14.545% * 4.9338% (0.41 0.08 0.02) = 1.329% kept HA ASN 89 - QE TYR 83 11.97 +/- 2.65 7.401% * 1.9325% (0.67 0.02 0.02) = 0.265% kept HA THR 61 - QE TYR 83 13.81 +/- 4.79 5.004% * 2.2229% (0.77 0.02 0.02) = 0.206% kept HA THR 39 - QE TYR 83 14.08 +/- 3.59 3.745% * 1.4002% (0.48 0.02 0.02) = 0.097% HA PRO 31 - QE TYR 83 11.67 +/- 3.49 9.816% * 0.5267% (0.18 0.02 0.02) = 0.096% Distance limit 5.18 A violated in 0 structures by 0.01 A, kept. Peak 548 (0.46, 6.73, 118.58 ppm): 3 chemical-shift based assignments, quality = 0.885, support = 3.57, residual support = 20.3: QD2 LEU 74 - QE TYR 83 3.95 +/- 0.77 71.208% * 92.0579% (0.89 3.64 20.81) = 97.695% kept QG2 ILE 68 - QE TYR 83 7.35 +/- 2.06 20.089% * 7.5145% (0.75 0.35 0.02) = 2.250% kept QD2 LEU 43 - QE TYR 83 9.80 +/- 2.75 8.703% * 0.4276% (0.75 0.02 0.02) = 0.055% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 549 (-0.05, 6.73, 118.58 ppm): 1 chemical-shift based assignment, quality = 0.682, support = 3.71, residual support = 20.8: T QD1 LEU 74 - QE TYR 83 3.48 +/- 0.93 100.000% *100.0000% (0.68 10.00 3.71 20.81) = 100.000% kept Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 550 (2.32, 7.06, 133.69 ppm): 4 chemical-shift based assignments, quality = 0.662, support = 3.67, residual support = 70.3: O T HB2 TYR 83 - QD TYR 83 2.49 +/- 0.18 96.868% * 99.6856% (0.66 10.0 10.00 3.67 70.32) = 99.996% kept HB3 PRO 86 - QD TYR 83 11.17 +/- 1.18 1.248% * 0.1438% (0.96 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 64 - QD TYR 83 15.19 +/- 3.69 0.910% * 0.1109% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - QD TYR 83 12.03 +/- 1.15 0.974% * 0.0597% (0.40 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.68, 7.06, 133.69 ppm): 4 chemical-shift based assignments, quality = 0.601, support = 2.38, residual support = 8.15: HG3 ARG+ 84 - QD TYR 83 5.50 +/- 1.07 43.763% * 55.9369% (0.33 3.49 14.07) = 56.775% kept HB3 LYS+ 81 - QD TYR 83 5.60 +/- 1.17 43.219% * 42.9925% (0.96 0.92 0.38) = 43.094% kept HD3 LYS+ 55 - QD TYR 83 16.27 +/- 4.00 4.697% * 0.9061% (0.93 0.02 0.02) = 0.099% HB3 MET 97 - QD TYR 83 12.05 +/- 2.26 8.320% * 0.1644% (0.17 0.02 0.02) = 0.032% Distance limit 4.84 A violated in 0 structures by 0.05 A, kept. Peak 552 (0.90, 7.06, 133.69 ppm): 10 chemical-shift based assignments, quality = 0.633, support = 1.74, residual support = 3.04: QG2 VAL 73 - QD TYR 83 3.69 +/- 1.59 33.964% * 30.1584% (0.51 2.04 2.40) = 46.160% kept QG1 VAL 80 - QD TYR 83 4.28 +/- 0.99 23.449% * 35.9264% (0.66 1.86 4.98) = 37.965% kept QG1 VAL 47 - QD TYR 83 9.55 +/- 3.60 13.860% * 19.7980% (0.96 0.71 0.26) = 12.366% kept HG13 ILE 68 - QD TYR 83 9.36 +/- 2.80 6.275% * 6.9294% (0.96 0.25 0.02) = 1.960% kept QD1 LEU 67 - QD TYR 83 8.23 +/- 2.89 6.913% * 2.2108% (0.96 0.08 0.02) = 0.689% kept QG2 VAL 47 - QD TYR 83 10.20 +/- 3.51 4.034% * 3.4166% (0.36 0.32 0.26) = 0.621% kept QG2 VAL 105 - QD TYR 83 13.84 +/- 5.74 6.386% * 0.5515% (0.95 0.02 0.02) = 0.159% kept QG2 VAL 87 - QD TYR 83 10.34 +/- 1.57 1.907% * 0.5614% (0.96 0.02 0.02) = 0.048% QG2 VAL 99 - QD TYR 83 10.77 +/- 2.33 1.472% * 0.2739% (0.47 0.02 0.02) = 0.018% QG1 VAL 40 - QD TYR 83 12.59 +/- 3.09 1.739% * 0.1736% (0.30 0.02 0.02) = 0.014% Distance limit 4.84 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 = 0.911, support = 2.43, residual support = 20.7: QD2 LEU 74 - QD TYR 83 4.71 +/- 1.09 58.836% * 98.6341% (0.91 2.45 20.81) = 99.518% kept QG2 ILE 68 - QD TYR 83 7.55 +/- 2.04 25.826% * 0.6829% (0.77 0.02 0.02) = 0.302% kept QD2 LEU 43 - QD TYR 83 10.09 +/- 2.73 15.338% * 0.6829% (0.77 0.02 0.02) = 0.180% kept Distance limit 5.17 A violated in 0 structures by 0.13 A, kept. Peak 554 (-0.05, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.7, support = 2.89, residual support = 20.8: T QD1 LEU 74 - QD TYR 83 4.15 +/- 1.09 100.000% *100.0000% (0.70 10.00 2.89 20.81) = 100.000% kept Distance limit 5.07 A violated in 0 structures by 0.14 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 = 0.979, support = 1.76, residual support = 66.8: O HZ3 TRP 51 - HZ2 TRP 51 4.30 +/- 0.00 65.350% * 99.8940% (0.98 10.0 1.76 66.80) = 99.990% kept HZ3 TRP 51 - HN ILE 48 10.57 +/- 3.79 21.484% * 0.0156% (0.13 1.0 0.02 0.02) = 0.005% QE TYR 83 - HZ2 TRP 51 16.07 +/- 3.66 2.324% * 0.0795% (0.69 1.0 0.02 0.02) = 0.003% QE TYR 83 - HN ILE 48 11.15 +/- 2.96 10.842% * 0.0109% (0.09 1.0 0.02 0.02) = 0.002% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.63, 7.19, 125.29 ppm): 9 chemical-shift based assignments, quality = 0.919, support = 1.43, residual support = 31.2: HG LEU 23 - HH2 TRP 51 3.13 +/- 0.97 57.341% * 80.2529% (0.95 1.46 32.74) = 95.320% kept HB3 ARG+ 22 - HH2 TRP 51 8.85 +/- 2.22 14.176% * 14.6497% (0.32 0.78 0.02) = 4.302% kept HG3 LYS+ 78 - HH2 TRP 51 20.00 +/- 6.13 6.859% * 0.9180% (0.79 0.02 0.02) = 0.130% kept HB3 LEU 17 - HH2 TRP 51 16.31 +/- 5.01 13.452% * 0.3392% (0.29 0.02 0.02) = 0.095% HG12 ILE 101 - HH2 TRP 51 15.13 +/- 4.21 2.752% * 1.0966% (0.95 0.02 0.02) = 0.063% HB2 LEU 67 - HH2 TRP 51 14.06 +/- 2.73 1.838% * 1.0966% (0.95 0.02 0.02) = 0.042% HB ILE 100 - HH2 TRP 51 13.90 +/- 3.03 1.666% * 1.0966% (0.95 0.02 0.02) = 0.038% HB3 MET 97 - HH2 TRP 51 15.89 +/- 2.63 1.045% * 0.3056% (0.26 0.02 0.02) = 0.007% HD3 LYS+ 32 - HH2 TRP 51 15.69 +/- 3.34 0.871% * 0.2447% (0.21 0.02 0.02) = 0.004% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 558 (1.00, 7.19, 125.29 ppm): 3 chemical-shift based assignments, quality = 0.836, support = 0.02, residual support = 0.02: HG2 LYS+ 20 - HH2 TRP 51 12.09 +/- 2.08 40.356% * 41.4421% (0.95 0.02 0.02) = 49.125% kept QG1 VAL 99 - HH2 TRP 51 13.77 +/- 3.06 29.031% * 38.3410% (0.88 0.02 0.02) = 32.695% kept HG13 ILE 100 - HH2 TRP 51 13.38 +/- 2.29 30.614% * 20.2169% (0.46 0.02 0.02) = 18.180% kept Distance limit 4.96 A violated in 19 structures by 5.42 A, eliminated. Peak unassigned. Peak 560 (7.11, 7.32, 133.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (0.01, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.738, support = 4.04, residual support = 32.4: QG2 ILE 19 - QE PHE 34 2.97 +/- 0.99 100.000% *100.0000% (0.74 4.04 32.38) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 562 (-0.11, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 2.07, residual support = 7.25: T QD1 LEU 43 - QE PHE 34 3.45 +/- 1.11 100.000% *100.0000% (0.80 10.00 2.07 7.25) = 100.000% kept Distance limit 5.17 A violated in 0 structures by 0.01 A, kept. Peak 563 (0.01, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 3.28, residual support = 32.4: QG2 ILE 19 - QD PHE 34 3.04 +/- 1.21 100.000% *100.0000% (0.80 3.28 32.38) = 100.000% kept Distance limit 5.31 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 = 1.9, residual support = 7.25: T QD1 LEU 43 - QD PHE 34 3.39 +/- 0.85 100.000% *100.0000% (0.41 10.00 1.90 7.25) = 100.000% kept Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 565 (3.16, 7.34, 131.42 ppm): 5 chemical-shift based assignments, quality = 0.898, support = 2.15, residual support = 51.5: T HB3 PHE 34 - QE PHE 34 4.48 +/- 0.04 47.170% * 97.8094% (0.90 10.00 2.17 52.14) = 98.852% kept HD3 PRO 35 - QE PHE 34 5.62 +/- 0.67 26.015% * 2.0139% (0.76 1.00 0.49 0.02) = 1.123% kept HB3 HIS+ 98 - QE PHE 34 8.22 +/- 2.84 21.172% * 0.0388% (0.36 1.00 0.02 0.02) = 0.018% HD2 ARG+ 53 - QE PHE 34 15.54 +/- 3.71 4.118% * 0.0669% (0.62 1.00 0.02 0.02) = 0.006% HD3 ARG+ 84 - QE PHE 34 15.47 +/- 2.91 1.525% * 0.0710% (0.65 1.00 0.02 0.02) = 0.002% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 566 (2.61, 7.34, 131.42 ppm): 5 chemical-shift based assignments, quality = 0.551, support = 2.42, residual support = 46.4: T HB2 PHE 34 - QE PHE 34 4.49 +/- 0.05 52.301% * 80.7674% (0.50 10.00 2.40 52.14) = 88.144% kept HE2 LYS+ 20 - QE PHE 34 6.87 +/- 2.33 29.892% * 18.9543% (0.93 1.00 2.52 3.78) = 11.823% kept HB3 ASP- 36 - QE PHE 34 9.10 +/- 2.15 13.619% * 0.0835% (0.52 1.00 0.02 0.02) = 0.024% HB2 ASP- 25 - QE PHE 34 14.70 +/- 2.94 2.437% * 0.1522% (0.94 1.00 0.02 0.02) = 0.008% HB3 ASP- 82 - QE PHE 34 15.82 +/- 3.28 1.751% * 0.0427% (0.26 1.00 0.02 0.02) = 0.002% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 567 (2.80, 7.34, 131.42 ppm): 3 chemical-shift based assignments, quality = 0.943, support = 3.86, residual support = 36.2: T HE3 LYS+ 32 - QE PHE 34 3.91 +/- 0.59 92.535% * 99.8343% (0.94 10.00 3.86 36.16) = 99.994% kept HB3 ASN 89 - QE PHE 34 13.31 +/- 4.08 5.495% * 0.0652% (0.62 1.00 0.02 0.02) = 0.004% HA2 GLY 58 - QE PHE 34 17.83 +/- 4.07 1.970% * 0.1005% (0.95 1.00 0.02 0.02) = 0.002% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.32, 7.35, 131.45 ppm): 5 chemical-shift based assignments, quality = 0.224, support = 2.22, residual support = 4.04: HG3 LYS+ 20 - QE PHE 34 6.65 +/- 2.59 34.947% * 40.4841% (0.14 3.21 3.78) = 46.422% kept HB2 LEU 17 - QE PHE 34 7.44 +/- 1.92 26.963% * 44.8024% (0.30 1.66 5.67) = 39.636% kept QG2 THR 46 - QE PHE 34 8.63 +/- 3.39 30.296% * 13.9197% (0.28 0.57 0.27) = 13.837% kept QB ALA 103 - QE PHE 34 13.04 +/- 2.73 4.306% * 0.5413% (0.30 0.02 0.02) = 0.076% HB2 LYS+ 55 - QE PHE 34 14.84 +/- 3.62 3.488% * 0.2526% (0.14 0.02 0.02) = 0.029% Distance limit 4.50 A violated in 2 structures by 0.38 A, kept. Peak 570 (1.32, 7.04, 130.39 ppm): 5 chemical-shift based assignments, quality = 0.18, support = 1.49, residual support = 15.5: HG3 LYS+ 20 - QE PHE 21 6.27 +/- 1.21 29.462% * 91.5934% (0.17 1.58 16.37) = 94.599% kept QG2 THR 46 - QE PHE 21 5.62 +/- 1.99 35.513% * 2.2635% (0.33 0.02 0.02) = 2.818% kept HB2 LEU 17 - QE PHE 21 8.70 +/- 2.79 20.675% * 2.4905% (0.37 0.02 0.02) = 1.805% kept HB2 LYS+ 55 - QE PHE 21 10.51 +/- 2.86 10.197% * 1.1621% (0.17 0.02 0.02) = 0.415% kept QB ALA 103 - QE PHE 21 11.39 +/- 2.15 4.153% * 2.4905% (0.37 0.02 0.02) = 0.363% kept Distance limit 4.99 A violated in 0 structures by 0.04 A, kept. Peak 571 (1.63, 7.04, 130.39 ppm): 8 chemical-shift based assignments, quality = 0.757, support = 1.48, residual support = 3.0: HB2 LEU 67 - QE PHE 21 6.26 +/- 1.99 23.631% * 50.7037% (0.85 1.66 2.26) = 60.449% kept HB3 ARG+ 22 - QE PHE 21 7.49 +/- 1.41 15.318% * 34.9039% (0.59 1.63 5.74) = 26.975% kept HB3 MET 97 - QE PHE 21 7.25 +/- 2.79 19.211% * 8.0168% (0.52 0.43 0.02) = 7.770% kept HG LEU 23 - QE PHE 21 7.98 +/- 2.36 17.978% * 4.5357% (0.90 0.14 1.94) = 4.114% kept HB ILE 100 - QE PHE 21 8.25 +/- 2.69 15.168% * 0.6116% (0.85 0.02 0.02) = 0.468% kept HG12 ILE 101 - QE PHE 21 9.74 +/- 2.82 5.834% * 0.6116% (0.85 0.02 0.02) = 0.180% kept HG3 LYS+ 78 - QE PHE 21 15.03 +/- 2.61 1.377% * 0.3992% (0.55 0.02 0.02) = 0.028% HG3 ARG+ 84 - QE PHE 21 14.02 +/- 1.91 1.482% * 0.2176% (0.30 0.02 0.02) = 0.016% Distance limit 5.06 A violated in 0 structures by 0.01 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 = 0.623, residual support = 0.623: QG2 ILE 19 - QE PHE 21 4.35 +/- 1.38 100.000% *100.0000% (0.88 0.62 0.62) = 100.000% kept Distance limit 5.02 A violated in 1 structures by 0.21 A, kept. Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 13 with multiple assignment possibilities : 65 with given assignment possibilities : 0 with unique volume contribution : 32 with multiple volume contributions : 46 eliminated by violation filter : 6 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 45 with multiple assignment : 41 with reference assignment : 27 with identical reference assignment : 24 with compatible reference assignment : 3 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 59 Atoms with eliminated volume contribution > 2.5: Peak 1 (4.09, 9.49, 134.56 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 12.4: * O HA ALA 70 - HN ALA 70 2.48 +/- 0.25 90.195% * 99.7839% (0.84 10.0 2.00 12.43) = 99.995% kept HA THR 46 - HN ALA 70 12.07 +/- 4.07 4.926% * 0.0298% (0.25 1.0 0.02 0.02) = 0.002% HA LYS+ 63 - HN ALA 70 16.99 +/- 3.52 1.065% * 0.0913% (0.76 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN ALA 70 19.95 +/- 5.12 1.596% * 0.0581% (0.49 1.0 0.02 0.02) = 0.001% HB2 SER 49 - HN ALA 70 13.02 +/- 4.36 2.218% * 0.0369% (0.31 1.0 0.02 0.02) = 0.001% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2 (9.49, 9.49, 134.56 ppm): 1 diagonal assignment: * HN ALA 70 - HN ALA 70 (0.98) kept Peak 5 (4.94, 9.50, 134.56 ppm): 3 chemical-shift based assignments, quality = 0.197, support = 0.02, residual support = 0.02: HA HIS+ 98 - HN ALA 70 12.04 +/- 3.90 37.405% * 44.6914% (0.24 0.02 0.02) = 49.128% kept HA ALA 33 - HN ALA 70 11.46 +/- 3.31 39.743% * 27.6543% (0.15 0.02 0.02) = 32.300% kept HA GLN 102 - HN ALA 70 14.87 +/- 3.57 22.852% * 27.6543% (0.15 0.02 0.02) = 18.572% kept Reference assignment not found: HA MET 97 - HN ALA 70 Distance limit 5.14 A violated in 15 structures by 3.82 A, eliminated. Peak unassigned. Peak 6 (9.24, 9.25, 131.84 ppm): 1 diagonal assignment: * HN ILE 100 - HN ILE 100 (0.83) kept Peak 7 (4.68, 9.25, 131.84 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 0.02, residual support = 0.02: HA THR 61 - HN ILE 100 15.13 +/- 4.00 23.023% * 30.8553% (0.98 0.02 0.02) = 35.097% kept HA TYR 83 - HN ILE 100 13.97 +/- 3.48 23.705% * 24.0568% (0.76 0.02 0.02) = 28.174% kept HA ASN 89 - HN ILE 100 16.59 +/- 3.71 16.085% * 31.4786% (1.00 0.02 0.02) = 25.016% kept HA ASP- 36 - HN ILE 100 16.26 +/- 2.34 14.496% * 8.7522% (0.28 0.02 0.02) = 6.268% kept HA THR 39 - HN ILE 100 14.78 +/- 3.01 22.691% * 4.8570% (0.15 0.02 0.02) = 5.445% kept Reference assignment not found: HA ILE 100 - HN ILE 100 Distance limit 4.32 A violated in 20 structures by 5.70 A, eliminated. Peak unassigned. Peak 8 (0.90, 9.25, 131.84 ppm): 10 chemical-shift based assignments, quality = 0.653, support = 3.12, residual support = 7.98: * QG2 VAL 99 - HN ILE 100 3.90 +/- 0.68 47.184% * 37.8112% (0.48 3.93 11.39) = 66.348% kept QD1 LEU 67 - HN ILE 100 8.02 +/- 3.72 22.244% * 30.4791% (1.00 1.54 1.06) = 25.213% kept HG13 ILE 68 - HN ILE 100 8.46 +/- 2.03 7.412% * 29.7873% (0.99 1.52 1.87) = 8.211% kept QG2 VAL 73 - HN ILE 100 10.16 +/- 3.02 6.422% * 0.2079% (0.52 0.02 0.02) = 0.050% QG2 VAL 105 - HN ILE 100 12.07 +/- 2.22 3.066% * 0.3872% (0.98 0.02 0.02) = 0.044% QG2 VAL 87 - HN ILE 100 15.74 +/- 3.53 2.689% * 0.3942% (0.99 0.02 0.02) = 0.039% QG1 VAL 47 - HN ILE 100 12.75 +/- 2.65 2.682% * 0.3916% (0.99 0.02 0.02) = 0.039% QG1 VAL 80 - HN ILE 100 13.23 +/- 2.93 2.711% * 0.2714% (0.68 0.02 0.02) = 0.027% QG2 VAL 47 - HN ILE 100 13.21 +/- 3.00 3.032% * 0.1483% (0.37 0.02 0.02) = 0.017% QG1 VAL 40 - HN ILE 100 11.98 +/- 1.93 2.559% * 0.1219% (0.31 0.02 0.02) = 0.012% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.64, 9.25, 131.84 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 4.27, residual support = 19.9: * O HB ILE 100 - HN ILE 100 2.85 +/- 0.49 62.810% * 74.1382% (0.68 10.0 4.38 20.65) = 94.518% kept HG12 ILE 101 - HN ILE 100 5.71 +/- 1.09 15.320% * 10.7198% (0.68 1.0 2.89 12.06) = 3.333% kept HB3 MET 97 - HN ILE 100 6.52 +/- 0.85 8.675% * 7.2850% (0.72 1.0 1.86 0.92) = 1.283% kept HB2 LEU 67 - HN ILE 100 9.11 +/- 3.67 6.365% * 5.9402% (0.68 1.0 1.60 1.06) = 0.767% kept HB3 ARG+ 22 - HN ILE 100 10.99 +/- 3.42 2.635% * 1.7413% (0.80 1.0 0.40 0.02) = 0.093% HG3 ARG+ 84 - HN ILE 100 15.45 +/- 3.93 2.634% * 0.0525% (0.48 1.0 0.02 0.02) = 0.003% HG LEU 23 - HN ILE 100 13.69 +/- 2.90 0.943% * 0.0825% (0.76 1.0 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN ILE 100 16.43 +/- 4.00 0.618% * 0.0405% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 10 (1.02, 9.25, 131.84 ppm): 3 chemical-shift based assignments, quality = 0.854, support = 3.96, residual support = 16.3: HG13 ILE 100 - HN ILE 100 3.67 +/- 0.65 36.951% * 54.1065% (1.00 3.92 20.65) = 50.278% kept * QG1 VAL 99 - HN ILE 100 3.35 +/- 0.60 45.950% * 41.3326% (0.72 4.12 11.39) = 47.761% kept HG2 LYS+ 20 - HN ILE 100 5.93 +/- 2.31 17.098% * 4.5610% (0.45 0.74 23.99) = 1.961% kept Distance limit 4.91 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 = 0.921, support = 0.02, residual support = 1.91: * T HN LYS+ 66 - HN ILE 100 10.23 +/- 5.06 69.339% * 90.4009% (0.92 10.00 0.02 2.00) = 95.515% kept HN GLU- 54 - HN ILE 100 16.72 +/- 2.87 30.661% * 9.5991% (0.98 1.00 0.02 0.02) = 4.485% kept Distance limit 4.89 A violated in 15 structures by 4.65 A, eliminated. Peak unassigned. Peak 12 (4.46, 9.25, 131.84 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 3.83, residual support = 14.9: * O HA VAL 99 - HN ILE 100 2.29 +/- 0.12 59.827% * 42.2143% (0.80 10.0 3.14 11.39) = 61.348% kept O HA ILE 100 - HN ILE 100 2.91 +/- 0.03 29.539% * 52.7193% (1.00 10.0 4.98 20.65) = 37.827% kept HA ILE 101 - HN ILE 100 4.78 +/- 0.33 6.977% * 4.8448% (0.99 1.0 1.84 12.06) = 0.821% kept HA PRO 86 - HN ILE 100 18.01 +/- 4.92 1.190% * 0.0523% (0.99 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HN ILE 100 11.25 +/- 2.46 0.806% * 0.0509% (0.96 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HN ILE 100 13.83 +/- 3.91 0.598% * 0.0487% (0.92 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN ILE 100 11.49 +/- 0.56 0.489% * 0.0499% (0.94 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN ILE 100 14.63 +/- 3.40 0.385% * 0.0117% (0.22 1.0 0.02 0.02) = 0.000% HB THR 24 - HN ILE 100 17.12 +/- 2.69 0.189% * 0.0081% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 13 (0.77, 9.25, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.817, support = 4.41, residual support = 20.3: * HG12 ILE 100 - HN ILE 100 3.15 +/- 0.87 40.723% * 76.2040% (1.00 4.32 20.65) = 77.805% kept QD1 ILE 100 - HN ILE 100 2.89 +/- 0.98 47.006% * 17.2997% (0.20 4.96 20.65) = 20.389% kept HG3 LYS+ 66 - HN ILE 100 9.43 +/- 5.69 11.606% * 6.1903% (0.17 2.00 2.00) = 1.801% kept HG3 LYS+ 44 - HN ILE 100 15.14 +/- 2.84 0.665% * 0.3060% (0.86 0.02 0.02) = 0.005% Distance limit 5.18 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 = 2.87, residual support = 6.06: * O HA ARG+ 22 - HN LEU 23 2.30 +/- 0.07 100.000% *100.0000% (0.65 10.0 2.87 6.06) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 16 (1.63, 9.29, 130.07 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 3.96, residual support = 38.1: * HG LEU 23 - HN LEU 23 3.83 +/- 0.89 47.428% * 62.3253% (0.96 4.21 48.33) = 76.008% kept HB3 ARG+ 22 - HN LEU 23 4.50 +/- 0.20 33.131% * 26.7331% (0.53 3.31 6.06) = 22.774% kept HB ILE 100 - HN LEU 23 10.93 +/- 2.68 4.535% * 7.7435% (0.92 0.55 0.02) = 0.903% kept HG12 ILE 101 - HN LEU 23 13.12 +/- 3.76 4.418% * 2.4487% (0.92 0.17 0.02) = 0.278% kept HB2 LEU 67 - HN LEU 23 11.72 +/- 1.78 2.285% * 0.2832% (0.92 0.02 0.02) = 0.017% HB3 MET 97 - HN LEU 23 12.70 +/- 2.32 1.707% * 0.1375% (0.45 0.02 0.12) = 0.006% HG3 ARG+ 84 - HN LEU 23 17.41 +/- 5.20 2.544% * 0.0765% (0.25 0.02 0.02) = 0.005% HG3 LYS+ 78 - HN LEU 23 18.63 +/- 3.89 0.921% * 0.1984% (0.65 0.02 0.02) = 0.005% HB3 LEU 17 - HN LEU 23 13.90 +/- 3.70 3.032% * 0.0537% (0.17 0.02 0.02) = 0.004% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 17 (1.92, 9.29, 130.07 ppm): 11 chemical-shift based assignments, quality = 0.995, support = 4.71, residual support = 47.2: * O HB2 LEU 23 - HN LEU 23 3.02 +/- 0.54 60.041% * 91.9530% (1.00 10.0 4.81 48.33) = 96.954% kept HB ILE 29 - HN LEU 23 5.52 +/- 1.47 22.782% * 7.5729% (0.90 1.0 1.84 10.96) = 3.030% kept HB3 GLN 102 - HN LEU 23 12.46 +/- 4.83 6.555% * 0.0668% (0.73 1.0 0.02 0.80) = 0.008% HB3 GLU- 54 - HN LEU 23 12.07 +/- 2.97 2.384% * 0.0632% (0.69 1.0 0.02 0.02) = 0.003% HB3 GLU- 56 - HN LEU 23 13.04 +/- 2.74 1.302% * 0.0917% (1.00 1.0 0.02 0.02) = 0.002% HD3 LYS+ 63 - HN LEU 23 17.75 +/- 4.29 0.611% * 0.0825% (0.90 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN LEU 23 9.82 +/- 2.00 2.478% * 0.0161% (0.17 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN LEU 23 11.44 +/- 2.95 1.865% * 0.0182% (0.20 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN LEU 23 19.40 +/- 2.65 0.352% * 0.0901% (0.98 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN LEU 23 15.47 +/- 4.04 0.990% * 0.0314% (0.34 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN LEU 23 14.79 +/- 1.81 0.640% * 0.0142% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.22 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 = 4.43, residual support = 48.3: * QD2 LEU 23 - HN LEU 23 2.53 +/- 0.78 100.000% *100.0000% (0.37 4.43 48.33) = 100.000% kept Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 19 (3.28, 9.29, 130.07 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 3.57, residual support = 48.3: * O HA LEU 23 - HN LEU 23 2.81 +/- 0.15 96.531% * 99.8033% (1.00 10.0 3.57 48.33) = 99.996% kept HD3 ARG+ 53 - HN LEU 23 11.07 +/- 2.71 2.716% * 0.0978% (0.98 1.0 0.02 0.02) = 0.003% HE3 LYS+ 63 - HN LEU 23 18.80 +/- 4.55 0.753% * 0.0989% (0.99 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.38, 9.29, 130.07 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.85, residual support = 5.99: * HG3 ARG+ 22 - HN LEU 23 4.60 +/- 0.50 46.950% * 90.5466% (0.45 2.89 6.06) = 98.686% kept HG3 LYS+ 20 - HN LEU 23 8.60 +/- 1.32 10.941% * 1.2713% (0.20 0.09 0.57) = 0.323% kept HB3 LYS+ 20 - HN LEU 23 8.43 +/- 0.98 8.928% * 1.3705% (0.98 0.02 0.57) = 0.284% kept HB2 LYS+ 20 - HN LEU 23 8.62 +/- 0.97 8.678% * 1.3226% (0.94 0.02 0.57) = 0.266% kept HD3 LYS+ 20 - HN LEU 23 8.95 +/- 1.54 9.471% * 0.6268% (0.45 0.02 0.57) = 0.138% kept QG2 THR 39 - HN LEU 23 12.32 +/- 1.55 2.955% * 1.3705% (0.98 0.02 0.02) = 0.094% HG3 LYS+ 81 - HN LEU 23 21.61 +/- 5.79 4.458% * 0.6268% (0.45 0.02 0.02) = 0.065% QB ALA 91 - HN LEU 23 15.22 +/- 3.61 2.639% * 0.9045% (0.65 0.02 0.02) = 0.055% HG13 ILE 19 - HN LEU 23 11.05 +/- 0.96 3.784% * 0.5748% (0.41 0.02 0.02) = 0.050% HG2 LYS+ 78 - HN LEU 23 19.15 +/- 4.18 1.196% * 1.3858% (0.99 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 21 (1.74, 9.29, 130.07 ppm): 6 chemical-shift based assignments, quality = 0.761, support = 0.894, residual support = 3.57: HB3 GLU- 50 - HN LEU 23 6.21 +/- 3.19 47.595% * 79.7957% (0.80 0.94 3.92) = 91.164% kept HB ILE 48 - HN LEU 23 10.67 +/- 2.61 21.545% * 15.7310% (0.34 0.44 0.02) = 8.135% kept HB3 GLU- 18 - HN LEU 23 14.69 +/- 2.24 7.581% * 1.5362% (0.73 0.02 0.02) = 0.280% kept HB2 ARG+ 84 - HN LEU 23 17.46 +/- 5.22 7.296% * 1.1977% (0.57 0.02 0.02) = 0.210% kept HB VAL 94 - HN LEU 23 17.04 +/- 2.49 3.625% * 1.4532% (0.69 0.02 0.02) = 0.126% kept HB3 ARG+ 53 - HN LEU 23 10.35 +/- 2.10 12.357% * 0.2863% (0.14 0.02 0.02) = 0.085% Distance limit 5.41 A violated in 3 structures by 0.50 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): 4 chemical-shift based assignments, quality = 0.744, support = 0.02, residual support = 0.02: HA GLU- 64 - HN LYS+ 66 5.82 +/- 0.62 65.171% * 30.7683% (0.69 0.02 0.02) = 67.224% kept HA VAL 73 - HN LYS+ 66 11.45 +/- 3.84 18.514% * 43.9056% (0.98 0.02 0.02) = 27.250% kept HA ASP- 82 - HN LYS+ 66 16.90 +/- 4.49 4.527% * 18.4148% (0.41 0.02 0.02) = 2.795% kept HA VAL 87 - HN LYS+ 66 19.17 +/- 5.59 11.788% * 6.9113% (0.15 0.02 0.02) = 2.731% kept Distance limit 3.93 A violated in 16 structures by 1.77 A, eliminated. Peak unassigned. Peak 24 (0.72, 9.08, 129.85 ppm): 8 chemical-shift based assignments, quality = 0.6, support = 2.04, residual support = 5.27: * HG3 LYS+ 66 - HN LYS+ 66 3.53 +/- 0.90 31.993% * 27.6690% (0.53 2.23 6.12) = 50.080% kept QG2 ILE 101 - HN LYS+ 66 8.67 +/- 4.90 13.661% * 40.9990% (0.69 2.53 5.66) = 31.687% kept QG2 ILE 48 - HN LYS+ 66 8.61 +/- 5.08 20.460% * 7.8644% (0.80 0.42 0.02) = 9.103% kept HG LEU 67 - HN LYS+ 66 5.90 +/- 1.01 10.064% * 9.8724% (0.34 1.23 7.17) = 5.621% kept QD1 ILE 68 - HN LYS+ 66 8.27 +/- 1.63 4.155% * 11.6267% (0.87 0.57 0.02) = 2.733% kept HG2 PRO 59 - HN LYS+ 66 11.52 +/- 3.17 7.972% * 1.0342% (0.37 0.12 0.02) = 0.466% kept QG2 VAL 40 - HN LYS+ 66 11.67 +/- 3.09 9.300% * 0.4672% (0.99 0.02 0.02) = 0.246% kept HG LEU 74 - HN LYS+ 66 9.71 +/- 4.09 2.395% * 0.4672% (0.99 0.02 0.02) = 0.063% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 25 (1.65, 9.08, 129.85 ppm): 8 chemical-shift based assignments, quality = 0.47, support = 1.57, residual support = 5.03: * HB2 LEU 67 - HN LYS+ 66 5.42 +/- 0.90 32.694% * 25.7068% (0.41 1.61 7.17) = 42.625% kept HG12 ILE 101 - HN LYS+ 66 10.39 +/- 5.71 17.617% * 32.3268% (0.41 2.03 5.66) = 28.882% kept HB ILE 100 - HN LYS+ 66 11.16 +/- 4.70 14.544% * 23.2139% (0.41 1.46 2.00) = 17.123% kept HB3 MET 97 - HN LYS+ 66 11.04 +/- 3.55 12.479% * 16.8884% (0.94 0.46 0.02) = 10.689% kept HB3 ARG+ 22 - HN LYS+ 66 14.04 +/- 3.88 9.795% * 0.7594% (0.98 0.02 0.02) = 0.377% kept HG3 ARG+ 84 - HN LYS+ 66 16.30 +/- 4.16 8.189% * 0.5921% (0.76 0.02 0.02) = 0.246% kept HG LEU 23 - HN LYS+ 66 14.72 +/- 3.07 2.099% * 0.3771% (0.49 0.02 0.02) = 0.040% HG3 LYS+ 78 - HN LYS+ 66 16.29 +/- 5.83 2.582% * 0.1357% (0.17 0.02 0.02) = 0.018% Distance limit 4.60 A violated in 0 structures by 0.17 A, kept. Peak 26 (1.84, 9.08, 129.85 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 1.44, residual support = 6.12: * O HB2 LYS+ 66 - HN LYS+ 66 2.92 +/- 0.56 69.323% * 99.4392% (1.00 10.0 1.45 6.12) = 99.955% kept HB3 LYS+ 72 - HN LYS+ 66 12.90 +/- 3.30 11.394% * 0.1102% (0.80 1.0 0.02 0.02) = 0.018% HB2 PRO 59 - HN LYS+ 66 9.91 +/- 3.24 6.358% * 0.1150% (0.83 1.0 0.02 0.02) = 0.011% HB3 PRO 59 - HN LYS+ 66 10.74 +/- 3.31 5.218% * 0.1328% (0.96 1.0 0.02 0.02) = 0.010% HB VAL 73 - HN LYS+ 66 12.71 +/- 3.96 2.596% * 0.0670% (0.49 1.0 0.02 0.02) = 0.003% HD3 LYS+ 72 - HN LYS+ 66 13.98 +/- 3.98 4.154% * 0.0306% (0.22 1.0 0.02 0.02) = 0.002% HB2 PRO 104 - HN LYS+ 66 16.54 +/- 4.68 0.956% * 0.1052% (0.76 1.0 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.42, 9.08, 129.85 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 2.07, residual support = 6.12: * O HA LYS+ 66 - HN LYS+ 66 2.87 +/- 0.07 89.772% * 99.8168% (0.94 10.0 2.07 6.12) = 99.997% kept HA VAL 99 - HN LYS+ 66 10.29 +/- 5.12 8.884% * 0.0185% (0.17 1.0 0.02 0.13) = 0.002% HB THR 24 - HN LYS+ 66 17.68 +/- 3.42 0.654% * 0.0881% (0.83 1.0 0.02 0.02) = 0.001% HA THR 24 - HN LYS+ 66 17.31 +/- 3.36 0.690% * 0.0766% (0.73 1.0 0.02 0.02) = 0.001% Distance limit 4.84 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 = 0.726, support = 2.1, residual support = 5.66: HG13 ILE 101 - HN LYS+ 66 10.41 +/- 6.14 40.989% * 62.7637% (0.96 1.86 5.66) = 53.934% kept QD1 ILE 101 - HN LYS+ 66 8.69 +/- 4.93 59.011% * 37.2363% (0.45 2.38 5.66) = 46.066% kept Distance limit 5.20 A violated in 8 structures by 3.32 A, kept. Peak 29 (9.24, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 1.76, residual support = 2.0: * T HN ILE 100 - HN LYS+ 66 10.23 +/- 5.06 100.000% *100.0000% (0.92 10.00 1.76 2.00) = 100.000% kept Distance limit 5.44 A violated in 14 structures by 4.91 A, kept. Peak 30 (4.17, 8.45, 129.16 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.93, residual support = 22.9: * O HA VAL 73 - HN LEU 74 2.27 +/- 0.07 99.032% * 99.8609% (0.57 10.0 4.93 22.92) = 99.999% kept HA VAL 87 - HN LEU 74 15.90 +/- 2.47 0.385% * 0.0999% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LEU 74 14.31 +/- 3.31 0.583% * 0.0393% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 31 (0.91, 8.45, 129.16 ppm): 11 chemical-shift based assignments, quality = 0.852, support = 3.64, residual support = 21.9: * QG2 VAL 73 - HN LEU 74 3.54 +/- 0.40 33.060% * 42.7890% (0.84 4.37 22.92) = 62.184% kept QD1 LEU 67 - HN LEU 74 6.46 +/- 3.85 19.834% * 27.4064% (0.87 2.70 25.43) = 23.894% kept HG13 ILE 68 - HN LEU 74 7.86 +/- 2.67 12.145% * 23.4716% (0.92 2.17 12.25) = 12.531% kept QG1 VAL 47 - HN LEU 74 10.36 +/- 3.60 5.122% * 5.4945% (0.80 0.59 0.02) = 1.237% kept QG2 VAL 99 - HN LEU 74 9.43 +/- 2.81 9.120% * 0.1877% (0.80 0.02 0.02) = 0.075% QD1 LEU 17 - HN LEU 74 9.77 +/- 3.46 6.634% * 0.0723% (0.31 0.02 0.02) = 0.021% QG1 VAL 80 - HN LEU 74 7.39 +/- 1.67 5.161% * 0.0880% (0.38 0.02 0.58) = 0.020% QG2 VAL 105 - HN LEU 74 14.58 +/- 4.98 1.969% * 0.1791% (0.76 0.02 0.02) = 0.016% QG2 VAL 87 - HN LEU 74 13.05 +/- 1.91 0.882% * 0.2102% (0.90 0.02 0.02) = 0.008% QG1 VAL 105 - HN LEU 74 14.27 +/- 5.17 2.610% * 0.0652% (0.28 0.02 0.02) = 0.007% QG2 VAL 47 - HN LEU 74 11.14 +/- 3.57 3.462% * 0.0362% (0.15 0.02 0.02) = 0.006% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 32 (0.71, 8.45, 129.16 ppm): 10 chemical-shift based assignments, quality = 0.673, support = 5.16, residual support = 76.6: * HG LEU 74 - HN LEU 74 3.82 +/- 0.51 31.668% * 63.5705% (0.65 6.30 95.43) = 78.137% kept QG2 ILE 101 - HN LEU 74 8.78 +/- 4.50 17.831% * 16.5837% (0.98 1.08 3.68) = 11.477% kept QD1 ILE 68 - HN LEU 74 6.26 +/- 2.49 19.634% * 7.0530% (0.28 1.63 12.25) = 5.375% kept HG LEU 67 - HN LEU 74 7.82 +/- 4.00 14.235% * 6.9790% (0.92 0.48 25.43) = 3.856% kept QG2 VAL 94 - HN LEU 74 7.20 +/- 0.96 5.729% * 4.8098% (0.41 0.75 0.02) = 1.070% kept QG2 ILE 48 - HN LEU 74 9.50 +/- 2.49 3.702% * 0.2880% (0.92 0.02 0.02) = 0.041% QD1 ILE 19 - HN LEU 74 8.63 +/- 1.60 3.025% * 0.1519% (0.49 0.02 0.02) = 0.018% HG12 ILE 19 - HN LEU 74 9.95 +/- 1.62 2.032% * 0.1171% (0.38 0.02 0.02) = 0.009% QG2 VAL 40 - HN LEU 74 12.66 +/- 3.58 1.429% * 0.1519% (0.49 0.02 0.02) = 0.008% HG2 PRO 59 - HN LEU 74 16.94 +/- 4.87 0.716% * 0.2951% (0.95 0.02 0.02) = 0.008% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 33 (8.45, 8.45, 129.16 ppm): 1 diagonal assignment: * HN LEU 74 - HN LEU 74 (1.00) kept Peak 35 (0.45, 8.45, 129.16 ppm): 3 chemical-shift based assignments, quality = 0.924, support = 6.61, residual support = 94.0: * QD2 LEU 74 - HN LEU 74 2.57 +/- 0.95 69.878% * 93.6987% (0.92 6.72 95.43) = 98.261% kept QG2 ILE 68 - HN LEU 74 6.33 +/- 1.93 18.513% * 6.1879% (1.00 0.41 12.25) = 1.719% kept QD2 LEU 43 - HN LEU 74 9.42 +/- 2.98 11.609% * 0.1134% (0.38 0.02 4.17) = 0.020% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 37 (4.96, 8.45, 129.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (8.90, 8.91, 128.65 ppm): 1 diagonal assignment: * HN GLN 102 - HN GLN 102 (0.92) kept Peak 39 (4.92, 8.91, 128.65 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 5.06, residual support = 30.9: * O HA GLN 102 - HN GLN 102 2.86 +/- 0.07 94.594% * 99.8039% (1.00 10.0 5.06 30.90) = 99.994% kept HA ALA 33 - HN GLN 102 14.86 +/- 4.70 3.949% * 0.0998% (1.00 1.0 0.02 0.02) = 0.004% HA HIS+ 98 - HN GLN 102 11.72 +/- 0.72 1.456% * 0.0963% (0.96 1.0 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 40 (0.70, 8.91, 128.65 ppm): 10 chemical-shift based assignments, quality = 0.938, support = 5.55, residual support = 28.8: * QG2 ILE 101 - HN GLN 102 3.15 +/- 0.64 62.757% * 87.0595% (0.94 5.63 29.26) = 98.479% kept HG LEU 74 - HN GLN 102 11.50 +/- 4.42 8.185% * 5.0456% (0.56 0.54 0.02) = 0.744% kept HG2 PRO 59 - HN GLN 102 15.68 +/- 6.55 6.674% * 3.8800% (0.98 0.24 0.13) = 0.467% kept QG2 ILE 48 - HN GLN 102 11.97 +/- 4.23 4.725% * 2.7890% (0.86 0.20 0.02) = 0.238% kept QD1 ILE 68 - HN GLN 102 9.25 +/- 2.45 5.694% * 0.2845% (0.22 0.08 0.02) = 0.029% HG LEU 67 - HN GLN 102 11.22 +/- 3.07 2.748% * 0.3157% (0.96 0.02 0.02) = 0.016% QD1 ILE 19 - HN GLN 102 10.42 +/- 2.33 4.057% * 0.1852% (0.56 0.02 0.02) = 0.014% HG12 ILE 19 - HN GLN 102 11.80 +/- 2.26 2.061% * 0.1467% (0.45 0.02 0.02) = 0.005% QG2 VAL 94 - HN GLN 102 12.60 +/- 1.92 1.448% * 0.1592% (0.48 0.02 0.02) = 0.004% QG2 VAL 40 - HN GLN 102 13.60 +/- 3.72 1.652% * 0.1345% (0.41 0.02 0.02) = 0.004% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 41 (1.90, 8.91, 128.65 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 4.77, residual support = 30.6: * O HB3 GLN 102 - HN GLN 102 3.17 +/- 0.38 55.704% * 95.8782% (0.92 10.0 4.81 30.90) = 99.049% kept HG2 GLU- 18 - HN GLN 102 13.15 +/- 5.09 13.127% * 3.7452% (0.76 1.0 0.94 0.90) = 0.912% kept HB3 GLU- 54 - HN GLN 102 16.46 +/- 5.61 12.865% * 0.0983% (0.94 1.0 0.02 0.02) = 0.023% HB3 GLU- 56 - HN GLN 102 14.76 +/- 6.08 6.555% * 0.0546% (0.52 1.0 0.02 0.02) = 0.007% HB2 LEU 23 - HN GLN 102 13.33 +/- 4.06 2.509% * 0.0506% (0.48 1.0 0.02 0.80) = 0.002% HD3 LYS+ 63 - HN GLN 102 16.33 +/- 5.60 1.593% * 0.0794% (0.76 1.0 0.02 0.02) = 0.002% HB ILE 29 - HN GLN 102 12.35 +/- 3.84 4.596% * 0.0259% (0.25 1.0 0.02 0.02) = 0.002% HB3 PRO 35 - HN GLN 102 19.17 +/- 5.14 1.891% * 0.0390% (0.37 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN GLN 102 16.82 +/- 3.94 1.161% * 0.0289% (0.28 1.0 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.46, 8.91, 128.65 ppm): 9 chemical-shift based assignments, quality = 0.992, support = 3.85, residual support = 29.0: * O HA ILE 101 - HN GLN 102 2.28 +/- 0.15 73.464% * 82.3522% (0.99 10.0 3.88 29.26) = 98.484% kept HA ALA 103 - HN GLN 102 5.58 +/- 0.38 5.426% * 10.0798% (0.89 1.0 2.72 17.76) = 0.890% kept HA ILE 100 - HN GLN 102 5.87 +/- 0.45 4.544% * 6.5816% (0.99 1.0 1.61 0.02) = 0.487% kept HA GLU- 50 - HN GLN 102 13.11 +/- 5.92 11.357% * 0.7282% (0.96 1.0 0.18 0.02) = 0.135% kept HA VAL 99 - HN GLN 102 8.34 +/- 0.56 1.573% * 0.0716% (0.86 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HN GLN 102 14.35 +/- 4.04 0.685% * 0.0762% (0.92 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN GLN 102 18.82 +/- 5.64 0.571% * 0.0797% (0.96 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN GLN 102 14.34 +/- 6.26 1.657% * 0.0145% (0.17 1.0 0.02 0.02) = 0.000% HB THR 24 - HN GLN 102 16.95 +/- 4.67 0.723% * 0.0163% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.51 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 = 0.762, support = 4.37, residual support = 29.3: HG13 ILE 101 - HN GLN 102 5.01 +/- 0.60 38.704% * 81.8138% (0.96 4.28 29.26) = 73.963% kept * QD1 ILE 101 - HN GLN 102 4.20 +/- 0.47 61.296% * 18.1862% (0.20 4.64 29.26) = 26.037% kept Distance limit 4.69 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 = 0.951, support = 4.38, residual support = 26.6: * HG3 GLN 102 - HN GLN 102 3.80 +/- 0.84 44.360% * 75.6391% (0.99 4.79 30.90) = 86.049% kept HB3 GLU- 75 - HN GLN 102 10.53 +/- 6.18 23.872% * 22.3232% (0.74 1.88 0.39) = 13.667% kept HG2 PRO 104 - HN GLN 102 7.86 +/- 1.58 7.855% * 0.9428% (0.25 0.24 0.02) = 0.190% kept HB3 LYS+ 78 - HN GLN 102 15.36 +/- 6.05 3.941% * 0.2663% (0.83 0.02 0.02) = 0.027% HB2 ASP- 28 - HN GLN 102 12.15 +/- 4.03 3.101% * 0.3125% (0.98 0.02 0.02) = 0.025% HB VAL 47 - HN GLN 102 15.05 +/- 4.60 2.069% * 0.3125% (0.98 0.02 0.02) = 0.017% HB VAL 87 - HN GLN 102 19.65 +/- 5.44 4.704% * 0.0984% (0.31 0.02 0.02) = 0.012% HG3 GLU- 56 - HN GLN 102 14.05 +/- 5.68 7.244% * 0.0558% (0.17 0.02 0.02) = 0.010% HB3 LEU 43 - HN GLN 102 12.48 +/- 3.05 2.854% * 0.0492% (0.15 0.02 0.02) = 0.004% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.24, 8.91, 128.65 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 1.37, residual support = 0.665: HA GLU- 18 - HN GLN 102 12.15 +/- 5.21 14.177% * 27.6908% (0.86 1.70 0.90) = 33.680% kept HA PRO 59 - HN GLN 102 14.96 +/- 6.40 10.569% * 20.3488% (0.89 1.21 0.13) = 18.451% kept HA SER 49 - HN GLN 102 13.50 +/- 6.17 8.391% * 24.0831% (0.89 1.43 0.93) = 17.337% kept HB3 SER 49 - HN GLN 102 12.71 +/- 6.70 14.923% * 12.5229% (0.45 1.49 0.93) = 16.032% kept HA GLU- 54 - HN GLN 102 16.43 +/- 5.48 8.037% * 11.3287% (0.94 0.64 0.02) = 7.812% kept HA GLU- 75 - HN GLN 102 11.19 +/- 6.13 21.858% * 3.3203% (0.28 0.64 0.39) = 6.226% kept HA LYS+ 108 - HN GLN 102 14.74 +/- 4.31 8.813% * 0.3254% (0.86 0.02 0.02) = 0.246% kept HA ALA 42 - HN GLN 102 15.28 +/- 3.89 6.934% * 0.1974% (0.52 0.02 0.02) = 0.117% kept HA GLU- 56 - HN GLN 102 14.74 +/- 5.89 6.297% * 0.1826% (0.48 0.02 0.02) = 0.099% Reference assignment not found: HA VAL 65 - HN GLN 102 Distance limit 4.92 A violated in 1 structures by 0.15 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): 9 chemical-shift based assignments, quality = 0.997, support = 4.49, residual support = 20.7: * O HA ILE 100 - HN ILE 101 2.28 +/- 0.16 59.290% * 48.4923% (1.00 10.0 4.12 12.06) = 66.880% kept O HA ILE 101 - HN ILE 101 2.91 +/- 0.04 29.018% * 48.3847% (1.00 10.0 5.29 38.65) = 32.661% kept HA VAL 99 - HN ILE 101 5.45 +/- 0.67 6.703% * 2.9193% (0.80 1.0 1.50 2.97) = 0.455% kept HA PRO 86 - HN ILE 101 18.19 +/- 5.88 1.337% * 0.0481% (0.99 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN ILE 101 8.50 +/- 0.61 1.241% * 0.0459% (0.94 1.0 0.02 2.48) = 0.001% HA GLU- 50 - HN ILE 101 13.40 +/- 4.13 0.873% * 0.0448% (0.92 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN ILE 101 12.47 +/- 2.96 0.664% * 0.0468% (0.96 1.0 0.02 0.53) = 0.001% HA ASN 76 - HN ILE 101 14.92 +/- 5.30 0.661% * 0.0108% (0.22 1.0 0.02 0.02) = 0.000% HB THR 24 - HN ILE 101 16.98 +/- 3.14 0.213% * 0.0075% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 51 (2.06, 8.74, 127.82 ppm): 7 chemical-shift based assignments, quality = 0.83, support = 2.25, residual support = 7.11: * HB3 GLU- 75 - HN ILE 101 10.80 +/- 5.83 27.421% * 80.4638% (0.84 2.45 7.87) = 90.394% kept HG3 ARG+ 53 - HN ILE 101 15.99 +/- 4.43 11.045% * 13.9908% (0.92 0.39 0.02) = 6.331% kept HG3 PRO 86 - HN ILE 101 18.02 +/- 6.98 15.828% * 4.3853% (0.45 0.25 0.02) = 2.844% kept HB2 GLU- 45 - HN ILE 101 14.04 +/- 3.85 7.675% * 0.5680% (0.73 0.02 0.02) = 0.179% kept HB VAL 62 - HN ILE 101 16.29 +/- 4.94 6.811% * 0.3507% (0.45 0.02 0.02) = 0.098% HB3 GLU- 107 - HN ILE 101 14.32 +/- 4.51 16.022% * 0.1207% (0.15 0.02 0.02) = 0.079% HB2 LEU 43 - HN ILE 101 10.84 +/- 2.94 15.198% * 0.1207% (0.15 0.02 0.02) = 0.075% Distance limit 4.36 A violated in 10 structures by 2.69 A, kept. Peak 52 (0.85, 8.74, 127.82 ppm): 6 chemical-shift based assignments, quality = 0.973, support = 4.32, residual support = 35.7: O HB ILE 101 - HN ILE 101 3.03 +/- 0.52 49.032% * 87.1815% (1.00 10.0 4.39 38.65) = 88.945% kept * QG2 ILE 100 - HN ILE 101 3.29 +/- 0.57 41.880% * 12.6782% (0.76 1.0 3.81 12.06) = 11.048% kept QD1 LEU 90 - HN ILE 101 16.10 +/- 3.58 2.110% * 0.0698% (0.80 1.0 0.02 0.02) = 0.003% QD1 ILE 29 - HN ILE 101 10.00 +/- 2.61 2.840% * 0.0358% (0.41 1.0 0.02 0.02) = 0.002% QG1 VAL 40 - HN ILE 101 12.73 +/- 2.89 2.897% * 0.0194% (0.22 1.0 0.02 0.02) = 0.001% QG2 VAL 47 - HN ILE 101 13.24 +/- 3.26 1.242% * 0.0153% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 53 (1.61, 8.74, 127.82 ppm): 8 chemical-shift based assignments, quality = 0.646, support = 5.17, residual support = 29.3: * HG12 ILE 101 - HN ILE 101 3.47 +/- 0.78 48.140% * 50.6128% (0.65 5.63 38.65) = 65.553% kept HB ILE 100 - HN ILE 101 4.30 +/- 0.27 30.793% * 39.9582% (0.65 4.45 12.06) = 33.105% kept HD3 LYS+ 32 - HN ILE 101 13.72 +/- 4.26 5.902% * 6.0467% (0.76 0.57 0.53) = 0.960% kept HB3 LYS+ 32 - HN ILE 101 12.76 +/- 3.33 4.780% * 2.5478% (0.28 0.66 0.53) = 0.328% kept HB2 LEU 67 - HN ILE 101 10.38 +/- 3.34 4.914% * 0.1797% (0.65 0.02 0.02) = 0.024% HG LEU 23 - HN ILE 101 13.26 +/- 3.47 2.592% * 0.1573% (0.57 0.02 0.02) = 0.011% HB3 LEU 17 - HN ILE 101 12.90 +/- 3.06 1.597% * 0.2410% (0.87 0.02 0.02) = 0.010% HG3 LYS+ 78 - HN ILE 101 16.84 +/- 5.21 1.282% * 0.2565% (0.92 0.02 0.02) = 0.009% Distance limit 4.58 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 = 0.439, support = 1.22, residual support = 2.23: HB3 LEU 74 - HN ILE 101 10.17 +/- 5.33 50.514% * 48.0310% (0.20 1.82 3.68) = 54.063% kept HG2 LYS+ 32 - HN ILE 101 12.43 +/- 3.74 40.211% * 51.0582% (0.73 0.53 0.53) = 45.749% kept HG2 LYS+ 81 - HN ILE 101 19.66 +/- 4.51 9.275% * 0.9108% (0.34 0.02 0.02) = 0.188% kept Distance limit 4.81 A violated in 11 structures by 3.17 A, kept. Peak 55 (0.71, 8.74, 127.82 ppm): 11 chemical-shift based assignments, quality = 0.938, support = 5.74, residual support = 36.3: * QG2 ILE 101 - HN ILE 101 3.46 +/- 0.44 37.969% * 77.8405% (0.94 6.06 38.65) = 93.378% kept HG LEU 74 - HN ILE 101 10.20 +/- 5.02 9.295% * 18.0675% (0.92 1.44 3.68) = 5.306% kept QD1 ILE 68 - HN ILE 101 8.01 +/- 2.88 11.812% * 3.0259% (0.57 0.39 0.02) = 1.129% kept QG2 ILE 48 - HN ILE 101 11.83 +/- 3.84 10.595% * 0.2691% (0.99 0.02 0.02) = 0.090% HG LEU 67 - HN ILE 101 10.45 +/- 4.00 5.793% * 0.1756% (0.65 0.02 0.02) = 0.032% QD1 ILE 19 - HN ILE 101 8.67 +/- 2.38 10.371% * 0.0604% (0.22 0.02 0.02) = 0.020% HG2 PRO 59 - HN ILE 101 16.29 +/- 5.91 2.612% * 0.1865% (0.69 0.02 2.42) = 0.015% HG3 LYS+ 66 - HN ILE 101 10.54 +/- 5.53 5.443% * 0.0677% (0.25 0.02 5.66) = 0.012% QG2 VAL 40 - HN ILE 101 12.99 +/- 3.48 1.658% * 0.2174% (0.80 0.02 0.02) = 0.011% HG12 ILE 19 - HN ILE 101 9.59 +/- 2.06 2.939% * 0.0419% (0.15 0.02 0.02) = 0.004% QG2 VAL 94 - HN ILE 101 10.88 +/- 1.26 1.513% * 0.0475% (0.17 0.02 0.02) = 0.002% Distance limit 4.90 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 = 0.679, support = 5.88, residual support = 38.7: * QD1 ILE 101 - HN ILE 101 1.99 +/- 0.59 72.696% * 34.1369% (0.49 5.89 38.65) = 57.982% kept HG13 ILE 101 - HN ILE 101 3.28 +/- 0.75 27.304% * 65.8631% (0.94 5.85 38.65) = 42.018% kept Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 57 (4.47, 8.36, 127.86 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 2.49, residual support = 8.19: * O HA ALA 103 - HN ALA 103 2.62 +/- 0.21 78.998% * 87.2375% (1.00 10.0 2.48 8.26) = 98.850% kept HA ILE 101 - HN ALA 103 6.21 +/- 0.27 6.420% * 12.3417% (0.92 1.0 3.07 2.48) = 1.136% kept HA GLU- 50 - HN ALA 103 14.33 +/- 6.44 6.034% * 0.0667% (0.76 1.0 0.02 0.02) = 0.006% HA ILE 100 - HN ALA 103 8.51 +/- 0.59 2.588% * 0.0825% (0.95 1.0 0.02 0.02) = 0.003% HA PRO 86 - HN ALA 103 20.49 +/- 6.28 1.342% * 0.0855% (0.98 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HN ALA 103 16.23 +/- 4.46 0.909% * 0.0870% (1.00 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN ALA 103 11.73 +/- 0.86 0.943% * 0.0529% (0.61 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN ALA 103 16.53 +/- 7.06 1.298% * 0.0327% (0.37 1.0 0.02 0.02) = 0.001% HA SER 77 - HN ALA 103 16.38 +/- 6.93 1.469% * 0.0135% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.29, 8.36, 127.86 ppm): 6 chemical-shift based assignments, quality = 0.896, support = 2.9, residual support = 8.26: * O QB ALA 103 - HN ALA 103 2.72 +/- 0.42 88.170% * 99.5910% (0.90 10.0 2.90 8.26) = 99.987% kept HB2 LYS+ 55 - HN ALA 103 15.31 +/- 6.48 4.874% * 0.1110% (1.00 1.0 0.02 0.02) = 0.006% HB3 LEU 74 - HN ALA 103 14.21 +/- 5.47 3.134% * 0.0928% (0.83 1.0 0.02 0.02) = 0.003% QG2 THR 46 - HN ALA 103 13.45 +/- 4.38 2.174% * 0.1025% (0.92 1.0 0.02 0.02) = 0.003% HG2 LYS+ 81 - HN ALA 103 21.04 +/- 6.05 0.497% * 0.0718% (0.65 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ALA 103 16.29 +/- 4.58 1.150% * 0.0309% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.89, 8.36, 127.86 ppm): 5 chemical-shift based assignments, quality = 0.447, support = 4.41, residual support = 17.7: * HB3 GLN 102 - HN ALA 103 3.54 +/- 0.52 78.062% * 97.5166% (0.45 4.41 17.76) = 99.826% kept HB3 GLU- 54 - HN ALA 103 17.24 +/- 6.94 11.333% * 0.4797% (0.49 0.02 0.02) = 0.071% HG2 GLU- 18 - HN ALA 103 15.47 +/- 5.05 4.427% * 0.9767% (0.99 0.02 0.02) = 0.057% HB3 ARG+ 84 - HN ALA 103 18.68 +/- 5.16 3.799% * 0.7531% (0.76 0.02 0.02) = 0.038% HD3 LYS+ 63 - HN ALA 103 18.16 +/- 5.96 2.379% * 0.2740% (0.28 0.02 0.02) = 0.009% Distance limit 4.34 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 (0.87) kept Peak 61 (4.76, 8.36, 127.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA ASN 89 - HN ALA 103 Peak unassigned. Peak 62 (2.14, 8.36, 127.86 ppm): 7 chemical-shift based assignments, quality = 0.951, support = 3.4, residual support = 17.0: * HG3 GLN 102 - HN ALA 103 3.73 +/- 0.96 47.643% * 79.8309% (0.99 3.59 17.76) = 92.847% kept HG2 PRO 104 - HN ALA 103 5.49 +/- 1.20 26.216% * 8.8822% (0.37 1.06 9.12) = 5.684% kept HB3 GLU- 75 - HN ALA 103 13.23 +/- 6.49 11.008% * 4.0609% (0.71 0.26 0.02) = 1.091% kept HB VAL 47 - HN ALA 103 16.89 +/- 4.68 1.629% * 6.3107% (0.90 0.31 0.02) = 0.251% kept HB3 LYS+ 78 - HN ALA 103 17.11 +/- 7.30 6.609% * 0.4243% (0.95 0.02 0.02) = 0.068% HB2 ASP- 28 - HN ALA 103 14.18 +/- 4.11 5.576% * 0.4022% (0.90 0.02 0.02) = 0.055% HB VAL 87 - HN ALA 103 21.25 +/- 5.91 1.320% * 0.0888% (0.20 0.02 0.02) = 0.003% Distance limit 5.25 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 = 0.979, support = 4.75, residual support = 17.8: * HN GLN 102 - HN ALA 103 4.48 +/- 0.11 90.982% * 99.8536% (0.98 4.75 17.76) = 99.985% kept HN ASP- 36 - HN ALA 103 20.76 +/- 5.77 9.018% * 0.1464% (0.34 0.02 0.02) = 0.015% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 64 (0.20, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (3.53, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (8.95, 8.96, 127.54 ppm): 1 diagonal assignment: * HN MET 97 - HN MET 97 (0.76) kept Peak 67 (4.84, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.485, support = 1.88, residual support = 4.48: O HA MET 97 - HN MET 97 2.84 +/- 0.10 84.894% * 96.8411% (0.49 10.0 1.88 4.49) = 99.441% kept HA THR 95 - HN MET 97 5.61 +/- 0.76 14.794% * 3.1218% (0.25 1.0 1.18 2.05) = 0.559% kept HA GLU- 107 - HN MET 97 23.16 +/- 5.02 0.312% * 0.0370% (0.18 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA THR 96 - HN MET 97 Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.66, 8.96, 127.54 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.62, residual support = 4.49: * O HB3 MET 97 - HN MET 97 3.04 +/- 0.41 92.939% * 99.7170% (0.92 10.0 2.62 4.49) = 99.995% kept HB3 ARG+ 22 - HN MET 97 12.75 +/- 2.61 2.645% * 0.0937% (0.87 1.0 0.02 0.02) = 0.003% HG3 ARG+ 84 - HN MET 97 15.39 +/- 3.48 1.265% * 0.1080% (1.00 1.0 0.02 0.02) = 0.001% HD3 LYS+ 55 - HN MET 97 18.36 +/- 4.54 1.827% * 0.0240% (0.22 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN MET 97 18.69 +/- 2.50 0.540% * 0.0405% (0.38 1.0 0.02 0.02) = 0.000% HG LEU 23 - HN MET 97 16.27 +/- 2.60 0.783% * 0.0167% (0.15 1.0 0.02 0.12) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.69, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.979, support = 3.32, residual support = 11.7: QD1 ILE 19 - HN MET 97 4.44 +/- 1.56 27.150% * 40.9479% (1.00 3.52 13.40) = 49.022% kept HG12 ILE 19 - HN MET 97 5.08 +/- 1.66 19.968% * 43.2089% (0.97 3.84 13.40) = 38.043% kept QG2 VAL 94 - HN MET 97 4.98 +/- 0.77 19.898% * 12.9138% (0.98 1.13 0.61) = 11.330% kept HG LEU 67 - HN MET 97 9.92 +/- 3.50 13.767% * 2.4698% (0.76 0.28 0.40) = 1.499% kept HG2 PRO 59 - HN MET 97 19.17 +/- 5.55 7.324% * 0.1693% (0.73 0.02 0.02) = 0.055% QG2 ILE 101 - HN MET 97 10.46 +/- 2.08 8.132% * 0.0958% (0.41 0.02 0.02) = 0.034% QG1 VAL 62 - HN MET 97 15.20 +/- 4.06 2.105% * 0.1226% (0.53 0.02 0.02) = 0.011% QG2 ILE 48 - HN MET 97 12.45 +/- 2.53 1.657% * 0.0720% (0.31 0.02 0.02) = 0.005% Distance limit 4.31 A violated in 0 structures by 0.04 A, kept. Peak 70 (4.69, 8.96, 127.54 ppm): 6 chemical-shift based assignments, quality = 0.74, support = 0.02, residual support = 0.02: HA THR 61 - HN MET 97 17.08 +/- 4.37 13.877% * 30.6946% (1.00 0.02 0.02) = 29.523% kept HA ASN 89 - HN MET 97 14.39 +/- 2.51 12.214% * 30.4907% (0.99 0.02 0.02) = 25.813% kept HA TYR 83 - HN MET 97 13.92 +/- 2.95 14.279% * 21.1313% (0.69 0.02 0.02) = 20.914% kept HA2 GLY 30 - HN MET 97 11.28 +/- 3.25 24.883% * 4.7466% (0.15 0.02 0.02) = 8.186% kept HA ASP- 36 - HN MET 97 12.94 +/- 3.26 17.096% * 6.8489% (0.22 0.02 0.02) = 8.116% kept HA THR 39 - HN MET 97 13.22 +/- 3.11 17.650% * 6.0879% (0.20 0.02 0.02) = 7.448% kept Distance limit 5.15 A violated in 17 structures by 3.06 A, eliminated. Peak unassigned. Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.42, support = 1.61, residual support = 9.86: HA HIS+ 98 - HN MET 97 5.19 +/- 0.45 62.075% * 68.3187% (0.45 1.72 12.20) = 80.077% kept HA ALA 33 - HN MET 97 8.85 +/- 3.62 33.817% * 31.1352% (0.31 1.14 0.48) = 19.881% kept HA GLN 102 - HN MET 97 14.65 +/- 1.92 4.108% * 0.5461% (0.31 0.02 0.02) = 0.042% Reference assignment not found: HA MET 97 - HN MET 97 Distance limit 4.35 A violated in 0 structures by 0.58 A, kept. Peak 72 (5.26, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: * HA PHE 21 - HN MET 97 9.78 +/- 2.18 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 5.25 A violated in 19 structures by 4.54 A, eliminated. Peak unassigned. Peak 73 (8.58, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 2.94, residual support = 6.07: * T HN LYS+ 20 - HN MET 97 5.79 +/- 2.44 57.328% * 99.3436% (0.45 10.00 2.94 6.08) = 99.836% kept HN VAL 73 - HN MET 97 9.62 +/- 2.13 22.893% * 0.2196% (0.99 1.00 0.02 0.02) = 0.088% HN THR 39 - HN MET 97 12.59 +/- 3.07 17.142% * 0.2172% (0.98 1.00 0.02 0.02) = 0.065% HN VAL 80 - HN MET 97 17.87 +/- 3.07 2.636% * 0.2196% (0.99 1.00 0.02 0.02) = 0.010% Distance limit 5.05 A violated in 5 structures by 1.27 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (4.19, 8.01, 126.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 5 chemical-shift based assignments, quality = 0.999, support = 3.37, residual support = 15.7: * O HA ASP- 36 - HN ASP- 36 2.39 +/- 0.23 98.498% * 99.8040% (1.00 10.0 3.37 15.69) = 99.999% kept HA LYS+ 20 - HN ASP- 36 14.35 +/- 2.05 0.619% * 0.0799% (0.80 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN ASP- 36 20.02 +/- 3.64 0.256% * 0.0686% (0.69 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ASP- 36 20.63 +/- 4.68 0.402% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% HA THR 61 - HN ASP- 36 23.08 +/- 4.43 0.225% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 84 (2.64, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.135, support = 3.08, residual support = 15.7: * O HB3 ASP- 36 - HN ASP- 36 3.57 +/- 0.34 95.625% * 98.8476% (0.14 10.0 3.08 15.69) = 99.987% kept HE2 LYS+ 20 - HN ASP- 36 14.66 +/- 2.80 2.144% * 0.2254% (0.31 1.0 0.02 0.02) = 0.005% HB3 ASP- 82 - HN ASP- 36 22.04 +/- 4.05 0.644% * 0.7239% (0.99 1.0 0.02 0.02) = 0.005% HB2 ASP- 25 - HN ASP- 36 22.93 +/- 4.43 1.587% * 0.2031% (0.28 1.0 0.02 0.02) = 0.003% Distance limit 4.95 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): 2 chemical-shift based assignments, quality = 0.911, support = 3.08, residual support = 15.7: * O HB2 ASP- 36 - HN ASP- 36 3.26 +/- 0.57 55.990% * 87.3430% (1.00 10.0 3.08 15.69) = 89.774% kept O HB3 ASP- 36 - HN ASP- 36 3.57 +/- 0.34 44.010% * 12.6570% (0.14 10.0 3.08 15.69) = 10.226% kept Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 87 (4.28, 8.88, 126.48 ppm): 11 chemical-shift based assignments, quality = 0.818, support = 0.02, residual support = 0.02: HA ALA 91 - HN ASP- 36 18.65 +/- 3.88 12.041% * 11.5045% (0.94 0.02 0.02) = 15.212% kept HA VAL 65 - HN ASP- 36 19.30 +/- 4.47 12.472% * 10.5495% (0.87 0.02 0.02) = 14.449% kept HA LEU 90 - HN ASP- 36 19.60 +/- 4.34 11.494% * 9.2944% (0.76 0.02 0.02) = 11.731% kept HA SER 85 - HN ASP- 36 20.74 +/- 4.48 9.229% * 11.2267% (0.92 0.02 0.02) = 11.378% kept HD3 PRO 59 - HN ASP- 36 25.12 +/- 6.02 8.208% * 11.2267% (0.92 0.02 0.02) = 10.119% kept HA ARG+ 84 - HN ASP- 36 21.08 +/- 3.88 7.657% * 10.1584% (0.83 0.02 0.02) = 8.541% kept HA THR 106 - HN ASP- 36 25.20 +/- 6.94 6.408% * 10.9070% (0.90 0.02 0.02) = 7.675% kept HA GLU- 75 - HN ASP- 36 19.57 +/- 4.45 10.781% * 6.3986% (0.53 0.02 0.02) = 7.575% kept HA PRO 52 - HN ASP- 36 24.67 +/- 3.48 5.325% * 11.2267% (0.92 0.02 0.02) = 6.566% kept HA PRO 104 - HN ASP- 36 22.70 +/- 6.30 9.435% * 3.7537% (0.31 0.02 0.02) = 3.889% kept HA GLU- 56 - HN ASP- 36 23.70 +/- 5.16 6.950% * 3.7537% (0.31 0.02 0.02) = 2.865% kept Distance limit 4.70 A violated in 19 structures by 7.44 A, eliminated. Peak unassigned. Peak 88 (7.76, 8.88, 126.48 ppm): 2 chemical-shift based assignments, quality = 0.997, support = 4.74, residual support = 21.0: * T HN ALA 37 - HN ASP- 36 3.26 +/- 0.77 97.759% * 99.9802% (1.00 10.00 4.74 20.97) = 100.000% kept HN ALA 42 - HN ASP- 36 12.52 +/- 1.36 2.241% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 89 (1.92, 8.88, 126.48 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 2.64, residual support = 3.72: * O HB3 PRO 35 - HN ASP- 36 3.23 +/- 0.38 90.280% * 99.4175% (1.00 10.0 2.64 3.72) = 99.993% kept HB3 GLN 102 - HN ASP- 36 19.80 +/- 5.49 3.402% * 0.0603% (0.61 1.0 0.02 0.02) = 0.002% HB3 GLU- 56 - HN ASP- 36 23.55 +/- 4.98 0.970% * 0.0959% (0.96 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN ASP- 36 16.51 +/- 2.38 0.965% * 0.0959% (0.96 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN ASP- 36 19.80 +/- 4.59 1.334% * 0.0446% (0.45 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN ASP- 36 20.07 +/- 2.60 0.529% * 0.0974% (0.98 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN ASP- 36 24.23 +/- 5.43 0.448% * 0.0796% (0.80 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN ASP- 36 15.20 +/- 1.55 1.102% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASP- 36 24.79 +/- 4.73 0.379% * 0.0563% (0.57 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ASP- 36 22.83 +/- 4.50 0.591% * 0.0276% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 90 (2.10, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 0.02, residual support = 0.02: HB3 LEU 43 - HN ASP- 36 13.12 +/- 1.30 24.208% * 18.3755% (0.94 0.02 0.02) = 27.302% kept HB3 GLU- 75 - HN ASP- 36 19.02 +/- 4.45 15.152% * 19.1337% (0.98 0.02 0.02) = 17.794% kept HB2 LEU 43 - HN ASP- 36 13.06 +/- 1.39 24.159% * 11.7820% (0.61 0.02 0.02) = 17.470% kept HB VAL 87 - HN ASP- 36 22.17 +/- 6.22 14.334% * 14.8453% (0.76 0.02 0.02) = 13.060% kept HB VAL 65 - HN ASP- 36 19.63 +/- 4.21 11.653% * 17.9318% (0.92 0.02 0.02) = 12.825% kept HG3 GLU- 56 - HN ASP- 36 22.75 +/- 5.31 10.494% * 17.9318% (0.92 0.02 0.02) = 11.549% kept Distance limit 5.50 A violated in 19 structures by 4.86 A, eliminated. Peak unassigned. Peak 91 (4.26, 8.78, 126.61 ppm): 12 chemical-shift based assignments, quality = 0.762, support = 0.02, residual support = 0.02: HA ALA 91 - HN THR 95 7.76 +/- 1.52 26.815% * 9.1582% (0.76 0.02 0.02) = 31.876% kept HA ARG+ 84 - HN THR 95 12.46 +/- 2.77 9.487% * 10.7473% (0.89 0.02 0.02) = 13.234% kept HA GLU- 56 - HN THR 95 21.10 +/- 6.27 8.847% * 10.7473% (0.89 0.02 0.02) = 12.342% kept HA VAL 65 - HN THR 95 15.53 +/- 3.66 8.273% * 10.3949% (0.86 0.02 0.02) = 11.163% kept HA SER 85 - HN THR 95 13.38 +/- 2.80 6.110% * 9.5957% (0.80 0.02 0.02) = 7.610% kept HA GLU- 75 - HN THR 95 13.81 +/- 1.99 4.225% * 11.9570% (0.99 0.02 0.02) = 6.557% kept HA LEU 90 - HN THR 95 9.26 +/- 2.26 21.139% * 2.3715% (0.20 0.02 0.02) = 6.507% kept HA THR 106 - HN THR 95 24.30 +/- 5.61 7.979% * 3.6987% (0.31 0.02 0.02) = 3.831% kept HD3 PRO 59 - HN THR 95 21.31 +/- 5.35 1.879% * 9.5957% (0.80 0.02 0.02) = 2.340% kept HA PRO 59 - HN THR 95 20.44 +/- 5.30 2.881% * 5.8331% (0.48 0.02 0.02) = 2.181% kept HA PRO 52 - HN THR 95 22.08 +/- 4.24 0.990% * 9.5957% (0.80 0.02 0.02) = 1.234% kept HA LYS+ 108 - HN THR 95 26.02 +/- 6.92 1.375% * 6.3048% (0.52 0.02 0.02) = 1.126% kept Reference assignment not found: HA VAL 94 - HN THR 95 Distance limit 3.61 A violated in 18 structures by 2.35 A, eliminated. Peak unassigned. 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): 4 chemical-shift based assignments, quality = 0.995, support = 3.77, residual support = 20.9: * O HB THR 95 - HN THR 95 2.65 +/- 0.50 86.335% * 99.8055% (1.00 10.0 3.77 20.86) = 99.993% kept HA1 GLY 92 - HN THR 95 9.14 +/- 0.27 2.610% * 0.0998% (1.00 1.0 0.02 0.02) = 0.003% HA ALA 93 - HN THR 95 6.12 +/- 0.32 9.349% * 0.0222% (0.22 1.0 0.02 0.02) = 0.002% HB THR 39 - HN THR 95 14.27 +/- 3.71 1.706% * 0.0725% (0.72 1.0 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.67, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 4.24, residual support = 15.5: * QG2 VAL 94 - HN THR 95 2.59 +/- 0.61 87.046% * 55.0445% (0.41 4.36 16.22) = 94.968% kept QD1 ILE 19 - HN THR 95 7.53 +/- 2.19 8.594% * 20.7577% (0.34 1.98 1.16) = 3.536% kept HG12 ILE 19 - HN THR 95 9.16 +/- 1.90 3.167% * 23.6314% (0.45 1.72 1.16) = 1.483% kept QG1 VAL 62 - HN THR 95 16.12 +/- 4.52 1.193% * 0.5664% (0.92 0.02 0.02) = 0.013% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.07, 8.78, 126.61 ppm): 2 chemical-shift based assignments, quality = 0.603, support = 3.84, residual support = 20.9: * QG2 THR 95 - HN THR 95 3.37 +/- 0.52 98.129% * 99.8678% (0.60 3.84 20.86) = 99.997% kept QG2 THR 79 - HN THR 95 15.17 +/- 2.47 1.871% * 0.1322% (0.15 0.02 0.02) = 0.003% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 96 (4.86, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 4.34, residual support = 20.8: * O HA THR 95 - HN THR 95 2.90 +/- 0.03 87.578% * 98.4785% (0.99 10.0 4.34 20.86) = 99.871% kept HA ILE 19 - HN THR 95 8.62 +/- 2.46 7.382% * 1.4696% (0.76 1.0 0.39 1.16) = 0.126% kept HA SER 69 - HN THR 95 9.46 +/- 2.02 5.040% * 0.0519% (0.52 1.0 0.02 0.02) = 0.003% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 97 (4.40, 8.78, 126.61 ppm): 8 chemical-shift based assignments, quality = 0.372, support = 0.02, residual support = 0.02: HA LYS+ 66 - HN THR 95 13.11 +/- 2.66 20.276% * 11.9917% (0.37 0.02 0.02) = 22.414% kept HA ALA 37 - HN THR 95 14.56 +/- 4.04 19.567% * 10.8989% (0.34 0.02 0.02) = 19.659% kept HA SER 88 - HN THR 95 13.43 +/- 2.77 18.652% * 9.8617% (0.31 0.02 0.02) = 16.956% kept HA THR 38 - HN THR 95 14.31 +/- 2.94 16.203% * 6.3231% (0.20 0.02 0.02) = 9.444% kept HA LYS+ 60 - HN THR 95 18.95 +/- 5.19 11.258% * 8.8837% (0.28 0.02 0.02) = 9.220% kept HA TRP 51 - HN THR 95 20.92 +/- 3.91 4.839% * 19.3795% (0.60 0.02 0.02) = 8.645% kept HA THR 24 - HN THR 95 21.42 +/- 2.51 4.358% * 20.6695% (0.64 0.02 0.02) = 8.304% kept HA ASN 57 - HN THR 95 22.67 +/- 5.61 4.847% * 11.9917% (0.37 0.02 0.02) = 5.358% kept Distance limit 4.77 A violated in 18 structures by 4.67 A, eliminated. Peak unassigned. Peak 98 (1.84, 8.78, 126.61 ppm): 7 chemical-shift based assignments, quality = 0.765, support = 3.07, residual support = 3.38: HB3 LYS+ 72 - HN THR 95 4.42 +/- 1.51 48.240% * 80.5494% (0.83 3.21 3.40) = 89.393% kept HD3 LYS+ 72 - HN THR 95 5.11 +/- 1.36 36.545% * 11.7626% (0.20 1.98 3.40) = 9.889% kept HB VAL 73 - HN THR 95 10.27 +/- 1.94 4.590% * 5.5588% (0.45 0.41 0.02) = 0.587% kept HB2 PRO 59 - HN THR 95 19.98 +/- 5.42 3.892% * 0.4809% (0.80 0.02 0.02) = 0.043% HB3 PRO 59 - HN THR 95 20.61 +/- 5.61 3.169% * 0.5681% (0.94 0.02 0.02) = 0.041% HB2 LYS+ 66 - HN THR 95 14.31 +/- 2.94 2.524% * 0.5992% (0.99 0.02 0.02) = 0.035% HB2 PRO 104 - HN THR 95 21.99 +/- 4.52 1.039% * 0.4809% (0.80 0.02 0.02) = 0.011% Distance limit 5.12 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 113 (3.88, 7.75, 125.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 117 (4.48, 7.77, 125.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 118 (0.84, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.57, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 120 (4.10, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 121 (8.33, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 122 (1.69, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 123 (8.59, 8.60, 125.48 ppm): 1 diagonal assignment: * HN LYS+ 20 - HN LYS+ 20 (0.90) kept Peak 124 (4.88, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 3.98, residual support = 20.0: * O HA ILE 19 - HN LYS+ 20 2.37 +/- 0.16 93.677% * 99.8279% (1.00 10.0 3.98 19.99) = 99.994% kept HA SER 69 - HN LYS+ 20 8.45 +/- 1.89 4.250% * 0.0922% (0.92 1.0 0.02 0.02) = 0.004% HA THR 95 - HN LYS+ 20 9.69 +/- 2.26 2.073% * 0.0799% (0.80 1.0 0.02 0.02) = 0.002% Distance limit 3.96 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 = 4.8, residual support = 20.0: * QG2 ILE 19 - HN LYS+ 20 3.79 +/- 0.82 100.000% *100.0000% (1.00 4.80 19.99) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.04 A, kept. Peak 126 (0.67, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.602, support = 4.96, residual support = 19.9: HG12 ILE 19 - HN LYS+ 20 3.31 +/- 1.01 48.242% * 49.7004% (0.65 4.73 19.99) = 62.794% kept * QD1 ILE 19 - HN LYS+ 20 3.99 +/- 0.91 29.990% * 46.5844% (0.53 5.45 19.99) = 36.589% kept QG2 VAL 94 - HN LYS+ 20 7.22 +/- 1.67 6.840% * 3.2966% (0.61 0.33 0.21) = 0.591% kept HG LEU 67 - HN LYS+ 20 8.57 +/- 2.67 13.163% * 0.0502% (0.15 0.02 0.37) = 0.017% QG1 VAL 62 - HN LYS+ 20 14.73 +/- 3.21 0.886% * 0.3244% (1.00 0.02 0.02) = 0.008% HG2 PRO 59 - HN LYS+ 20 17.80 +/- 4.17 0.880% * 0.0440% (0.14 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 127 (1.35, 8.60, 125.48 ppm): 10 chemical-shift based assignments, quality = 0.578, support = 5.09, residual support = 27.2: O HB3 LYS+ 20 - HN LYS+ 20 3.33 +/- 0.50 23.675% * 37.9644% (0.41 10.0 5.22 28.84) = 40.433% kept O HB2 LYS+ 20 - HN LYS+ 20 3.13 +/- 0.61 28.648% * 16.1726% (0.17 10.0 5.00 28.84) = 20.842% kept * HG3 LYS+ 20 - HN LYS+ 20 3.89 +/- 0.85 18.477% * 24.4126% (0.96 1.0 5.48 28.84) = 20.291% kept HG13 ILE 19 - HN LYS+ 20 3.75 +/- 0.94 19.866% * 20.4213% (0.98 1.0 4.51 19.99) = 18.249% kept HG3 ARG+ 22 - HN LYS+ 20 8.63 +/- 1.78 5.269% * 0.7371% (0.96 1.0 0.17 0.37) = 0.175% kept HB2 LEU 17 - HN LYS+ 20 8.33 +/- 1.07 1.658% * 0.0706% (0.76 1.0 0.02 0.02) = 0.005% QB ALA 91 - HN LYS+ 20 10.84 +/- 2.53 0.701% * 0.0771% (0.83 1.0 0.02 0.02) = 0.002% QG2 THR 39 - HN LYS+ 20 9.47 +/- 1.89 1.350% * 0.0206% (0.22 1.0 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN LYS+ 20 19.78 +/- 3.03 0.140% * 0.0891% (0.96 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN LYS+ 20 17.59 +/- 2.86 0.215% * 0.0347% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.83, 8.60, 125.48 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 1.27, residual support = 6.07: HA MET 97 - HN LYS+ 20 5.81 +/- 2.49 93.956% * 98.9529% (0.96 1.27 6.08) = 99.932% kept HA GLU- 107 - HN LYS+ 20 20.60 +/- 4.44 6.044% * 1.0471% (0.65 0.02 0.02) = 0.068% Distance limit 4.02 A violated in 8 structures by 1.86 A, kept. Peak 129 (1.02, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.67, support = 3.93, residual support = 26.7: * HG2 LYS+ 20 - HN LYS+ 20 4.18 +/- 0.69 56.207% * 47.1884% (0.49 4.89 28.84) = 63.283% kept HG13 ILE 100 - HN LYS+ 20 5.89 +/- 2.15 31.097% * 47.1905% (1.00 2.38 23.99) = 35.014% kept QG1 VAL 99 - HN LYS+ 20 7.78 +/- 1.39 12.695% * 5.6211% (0.76 0.37 1.15) = 1.703% kept Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.65, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 4.0, residual support = 28.8: * O HA LYS+ 20 - HN LYS+ 20 2.84 +/- 0.12 95.893% * 99.8892% (1.00 10.0 4.00 28.84) = 99.998% kept HA ASP- 36 - HN LYS+ 20 13.04 +/- 2.74 1.804% * 0.0800% (0.80 1.0 0.02 0.02) = 0.002% HA TYR 83 - HN LYS+ 20 13.66 +/- 2.98 2.304% * 0.0308% (0.31 1.0 0.02 0.02) = 0.001% Distance limit 4.92 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 = 1.53, residual support = 5.74: * O HA PHE 21 - HN ARG+ 22 2.37 +/- 0.16 100.000% *100.0000% (0.92 10.0 1.53 5.74) = 100.000% kept Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 134 (1.20, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.297: HB ILE 68 - HN ARG+ 22 9.26 +/- 2.00 100.000% *100.0000% (0.57 0.02 0.30) = 100.000% kept Distance limit 4.40 A violated in 19 structures by 4.86 A, eliminated. Peak unassigned. Peak 135 (0.94, 8.94, 125.29 ppm): 9 chemical-shift based assignments, quality = 0.846, support = 3.36, residual support = 7.91: HG12 ILE 29 - HN ARG+ 22 4.50 +/- 1.15 34.378% * 36.6477% (0.90 3.26 8.91) = 51.151% kept QG2 ILE 29 - HN ARG+ 22 5.40 +/- 1.53 22.741% * 40.2054% (0.80 4.01 8.91) = 37.122% kept HG12 ILE 68 - HN ARG+ 22 8.96 +/- 3.10 12.957% * 19.3228% (0.80 1.93 0.30) = 10.165% kept QG2 VAL 99 - HN ARG+ 22 10.42 +/- 2.98 12.434% * 2.7940% (0.61 0.37 1.27) = 1.410% kept QG2 VAL 62 - HN ARG+ 22 14.48 +/- 4.35 6.581% * 0.2174% (0.87 0.02 0.02) = 0.058% QD1 LEU 17 - HN ARG+ 22 11.39 +/- 3.22 4.739% * 0.2484% (0.99 0.02 0.02) = 0.048% QG1 VAL 105 - HN ARG+ 22 15.00 +/- 3.43 1.830% * 0.2501% (1.00 0.02 0.02) = 0.019% HG3 LYS+ 63 - HN ARG+ 22 17.71 +/- 4.33 2.367% * 0.1722% (0.69 0.02 0.02) = 0.017% QG2 VAL 73 - HN ARG+ 22 12.79 +/- 3.06 1.973% * 0.1419% (0.57 0.02 0.02) = 0.011% Distance limit 4.83 A violated in 0 structures by 0.03 A, kept. Peak 136 (0.72, 8.94, 125.29 ppm): 8 chemical-shift based assignments, quality = 0.745, support = 0.219, residual support = 0.137: QD1 ILE 68 - HN ARG+ 22 7.75 +/- 2.71 23.368% * 27.3866% (0.92 0.15 0.30) = 42.417% kept QG2 ILE 101 - HN ARG+ 22 10.91 +/- 2.98 12.243% * 45.5391% (0.61 0.37 0.02) = 36.953% kept HG LEU 67 - HN ARG+ 22 10.78 +/- 2.62 10.393% * 12.3934% (0.28 0.22 0.02) = 8.537% kept QG2 VAL 40 - HN ARG+ 22 9.65 +/- 3.77 21.140% * 4.0708% (1.00 0.02 0.02) = 5.704% kept HG LEU 74 - HN ARG+ 22 12.95 +/- 3.15 8.697% * 3.9286% (0.97 0.02 0.02) = 2.265% kept QG2 ILE 48 - HN ARG+ 22 10.28 +/- 1.98 10.942% * 2.9560% (0.73 0.02 0.02) = 2.144% kept HG3 LYS+ 66 - HN ARG+ 22 13.17 +/- 3.69 10.950% * 2.4691% (0.61 0.02 0.02) = 1.792% kept HG2 PRO 59 - HN ARG+ 22 17.24 +/- 4.52 2.267% * 1.2564% (0.31 0.02 0.02) = 0.189% kept Distance limit 4.70 A violated in 4 structures by 0.83 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 137 (5.14, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 2.52, residual support = 7.53: * O HA ARG+ 22 - HN ARG+ 22 2.86 +/- 0.05 100.000% *100.0000% (0.61 10.0 2.52 7.53) = 100.000% kept Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 138 (8.29, 8.94, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 0.686, residual support = 0.676: HN ASP- 28 - HN ARG+ 22 4.99 +/- 2.01 62.503% * 57.3963% (1.00 0.64 0.48) = 74.857% kept HN VAL 99 - HN ARG+ 22 10.90 +/- 3.28 29.974% * 39.8495% (0.53 0.84 1.27) = 24.924% kept HN ASN 89 - HN ARG+ 22 16.72 +/- 4.42 4.841% * 1.4444% (0.80 0.02 0.02) = 0.146% kept HN ALA 91 - HN ARG+ 22 17.16 +/- 3.08 2.682% * 1.3098% (0.73 0.02 0.02) = 0.073% Distance limit 5.24 A violated in 1 structures by 0.34 A, kept. Peak 139 (1.67, 8.94, 125.29 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 2.88, residual support = 7.53: * O HB3 ARG+ 22 - HN ARG+ 22 2.75 +/- 0.53 82.620% * 99.4905% (0.53 10.0 2.88 7.53) = 99.977% kept HD3 LYS+ 55 - HN ARG+ 22 12.66 +/- 4.76 10.548% * 0.0995% (0.53 1.0 0.02 0.02) = 0.013% HB3 MET 97 - HN ARG+ 22 10.20 +/- 3.14 3.843% * 0.1147% (0.61 1.0 0.02 0.02) = 0.005% HB3 LYS+ 81 - HN ARG+ 22 20.30 +/- 4.55 1.801% * 0.1373% (0.73 1.0 0.02 0.02) = 0.003% HG3 ARG+ 84 - HN ARG+ 22 17.14 +/- 4.23 1.187% * 0.1580% (0.84 1.0 0.02 0.02) = 0.002% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.34, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.501, support = 2.36, residual support = 6.28: * HG3 ARG+ 22 - HN ARG+ 22 3.23 +/- 0.89 67.671% * 48.3375% (0.45 2.56 7.53) = 82.626% kept HG3 LYS+ 20 - HN ARG+ 22 6.98 +/- 1.35 14.091% * 46.7023% (0.76 1.45 0.37) = 16.623% kept HG13 ILE 19 - HN ARG+ 22 8.74 +/- 1.42 7.223% * 3.5381% (0.49 0.17 0.02) = 0.646% kept HB2 LEU 17 - HN ARG+ 22 12.61 +/- 2.44 2.640% * 0.8114% (0.97 0.02 0.02) = 0.054% QB ALA 91 - HN ARG+ 22 14.03 +/- 3.37 7.863% * 0.2338% (0.28 0.02 0.02) = 0.046% HG3 LYS+ 81 - HN ARG+ 22 21.37 +/- 4.81 0.513% * 0.3770% (0.45 0.02 0.02) = 0.005% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.13, 8.19, 125.39 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 3.76, residual support = 10.5: * O QB ALA 33 - HN ALA 33 2.19 +/- 0.26 75.767% * 79.7525% (1.00 10.0 3.68 9.95) = 94.213% kept HG3 LYS+ 32 - HN ALA 33 4.54 +/- 0.97 18.665% * 19.7639% (1.00 1.0 4.96 19.45) = 5.752% kept QG2 THR 96 - HN ALA 33 8.65 +/- 3.83 4.878% * 0.4557% (0.65 1.0 0.18 0.11) = 0.035% HG3 PRO 59 - HN ALA 33 21.40 +/- 5.29 0.436% * 0.0140% (0.17 1.0 0.02 0.02) = 0.000% QG2 THR 61 - HN ALA 33 16.63 +/- 2.73 0.254% * 0.0140% (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 142 (4.47, 8.19, 125.39 ppm): 9 chemical-shift based assignments, quality = 0.964, support = 4.04, residual support = 19.5: * O HA LYS+ 32 - HN ALA 33 2.46 +/- 0.21 93.342% * 99.4385% (0.96 10.0 4.04 19.45) = 99.995% kept HA ILE 100 - HN ALA 33 12.10 +/- 3.43 2.096% * 0.0894% (0.87 1.0 0.02 0.24) = 0.002% HA ILE 101 - HN ALA 33 14.30 +/- 4.05 1.116% * 0.0861% (0.83 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN ALA 33 18.40 +/- 5.31 0.739% * 0.1010% (0.98 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN ALA 33 11.91 +/- 2.43 1.369% * 0.0502% (0.49 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN ALA 33 19.15 +/- 4.74 0.364% * 0.0951% (0.92 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN ALA 33 16.54 +/- 2.78 0.381% * 0.0667% (0.65 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ALA 33 18.22 +/- 3.42 0.310% * 0.0502% (0.49 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ALA 33 18.25 +/- 2.80 0.283% * 0.0229% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.672, support = 4.44, residual support = 18.1: * HB3 LYS+ 32 - HN ALA 33 3.31 +/- 0.71 41.762% * 61.3815% (0.73 4.84 19.45) = 79.061% kept HD3 LYS+ 32 - HN ALA 33 4.68 +/- 1.22 25.498% * 17.4315% (0.25 4.00 19.45) = 13.709% kept HB ILE 19 - HN ALA 33 7.48 +/- 2.26 13.250% * 15.9905% (0.92 0.99 0.02) = 6.535% kept HG LEU 17 - HN ALA 33 10.01 +/- 3.97 4.664% * 3.3172% (0.90 0.21 11.25) = 0.477% kept HB3 LEU 17 - HN ALA 33 9.10 +/- 3.76 9.585% * 0.6478% (0.17 0.21 11.25) = 0.191% kept HB3 LEU 90 - HN ALA 33 15.54 +/- 6.79 2.282% * 0.1437% (0.41 0.02 0.02) = 0.010% HG3 LYS+ 60 - HN ALA 33 18.75 +/- 4.41 0.544% * 0.3306% (0.94 0.02 0.02) = 0.006% HD3 LYS+ 60 - HN ALA 33 19.00 +/- 4.91 0.471% * 0.2919% (0.83 0.02 0.02) = 0.004% HG13 ILE 29 - HN ALA 33 12.43 +/- 1.52 1.187% * 0.1079% (0.31 0.02 0.02) = 0.004% HD3 LYS+ 81 - HN ALA 33 21.96 +/- 4.34 0.253% * 0.2798% (0.80 0.02 0.02) = 0.002% QG2 THR 24 - HN ALA 33 16.64 +/- 2.42 0.504% * 0.0778% (0.22 0.02 0.02) = 0.001% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 144 (8.19, 8.19, 125.39 ppm): 1 diagonal assignment: * HN ALA 33 - HN ALA 33 (0.94) kept Peak 145 (4.92, 8.19, 125.39 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 2.8, residual support = 9.95: * O HA ALA 33 - HN ALA 33 2.84 +/- 0.06 94.514% * 99.7931% (0.92 10.0 2.80 9.95) = 99.994% kept HA HIS+ 98 - HN ALA 33 11.18 +/- 2.32 2.995% * 0.1071% (0.99 1.0 0.02 0.02) = 0.003% HA GLN 102 - HN ALA 33 15.32 +/- 5.03 2.491% * 0.0998% (0.92 1.0 0.02 0.02) = 0.003% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 146 (1.28, 8.19, 125.39 ppm): 6 chemical-shift based assignments, quality = 0.643, support = 3.87, residual support = 18.8: * HG2 LYS+ 32 - HN ALA 33 4.18 +/- 0.67 72.437% * 83.3235% (0.65 3.97 19.45) = 96.715% kept QG2 THR 46 - HN ALA 33 12.11 +/- 3.35 13.613% * 14.5444% (0.57 0.79 0.02) = 3.173% kept HB3 LEU 74 - HN ALA 33 14.22 +/- 3.81 5.262% * 0.6467% (1.00 0.02 0.02) = 0.055% QB ALA 103 - HN ALA 33 15.44 +/- 4.41 5.588% * 0.3410% (0.53 0.02 0.02) = 0.031% HB2 LYS+ 55 - HN ALA 33 19.20 +/- 4.41 2.376% * 0.5190% (0.80 0.02 0.02) = 0.020% HG2 LYS+ 81 - HN ALA 33 21.45 +/- 4.36 0.724% * 0.6255% (0.96 0.02 0.02) = 0.007% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 147 (8.78, 8.19, 125.39 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 3.17, residual support = 10.1: * HN PHE 34 - HN ALA 33 4.22 +/- 0.56 66.416% * 54.8868% (0.49 3.64 12.67) = 78.707% kept HN THR 95 - HN ALA 33 11.53 +/- 4.83 21.993% * 44.5406% (1.00 1.44 0.44) = 21.150% kept HN SER 69 - HN ALA 33 9.60 +/- 2.26 11.592% * 0.5726% (0.92 0.02 0.02) = 0.143% kept Distance limit 5.30 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 152 (4.34, 8.01, 125.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 153 (4.27, 8.29, 124.59 ppm): 13 chemical-shift based assignments, quality = 0.734, support = 3.16, residual support = 10.7: O HA ALA 91 - HN ALA 91 2.59 +/- 0.25 37.953% * 63.5511% (0.91 10.0 2.44 7.51) = 55.678% kept * O HA LEU 90 - HN ALA 91 2.28 +/- 0.10 53.351% * 35.9797% (0.51 10.0 4.07 14.66) = 44.311% kept HA ARG+ 84 - HN ALA 91 8.35 +/- 2.68 3.424% * 0.0613% (0.88 1.0 0.02 0.02) = 0.005% HA SER 85 - HN ALA 91 8.73 +/- 2.37 2.135% * 0.0634% (0.91 1.0 0.02 0.02) = 0.003% HA THR 106 - HN ALA 91 24.54 +/- 6.65 1.208% * 0.0461% (0.66 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN ALA 91 16.98 +/- 3.90 0.435% * 0.0623% (0.89 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN ALA 91 14.11 +/- 3.63 0.465% * 0.0461% (0.66 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ALA 91 21.72 +/- 5.28 0.126% * 0.0634% (0.91 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 21.75 +/- 4.44 0.115% * 0.0634% (0.91 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ALA 91 21.44 +/- 4.95 0.160% * 0.0309% (0.44 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN ALA 91 22.17 +/- 4.95 0.303% * 0.0111% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 91 26.27 +/- 8.38 0.189% * 0.0111% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 91 20.67 +/- 5.03 0.134% * 0.0098% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.858, support = 3.09, residual support = 7.51: * O QB ALA 91 - HN ALA 91 2.65 +/- 0.40 77.674% * 98.5454% (0.86 10.0 3.09 7.51) = 99.886% kept HB2 LEU 17 - HN ALA 91 10.41 +/- 7.62 9.632% * 0.8065% (0.23 1.0 0.62 0.89) = 0.101% kept QG2 THR 39 - HN ALA 91 13.85 +/- 3.42 5.806% * 0.0756% (0.66 1.0 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN ALA 91 14.14 +/- 3.40 0.902% * 0.0962% (0.84 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN ALA 91 18.79 +/- 3.18 1.033% * 0.0834% (0.73 1.0 0.02 0.02) = 0.001% HG13 ILE 19 - HN ALA 91 12.83 +/- 2.81 0.988% * 0.0796% (0.69 1.0 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN ALA 91 15.02 +/- 3.71 0.900% * 0.0834% (0.73 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN ALA 91 14.14 +/- 3.21 0.855% * 0.0674% (0.59 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN ALA 91 15.96 +/- 3.30 0.605% * 0.0934% (0.81 1.0 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN ALA 91 14.55 +/- 3.41 0.760% * 0.0507% (0.44 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN ALA 91 14.96 +/- 3.85 0.847% * 0.0182% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.55, 8.29, 124.59 ppm): 10 chemical-shift based assignments, quality = 0.768, support = 2.97, residual support = 12.4: * HB3 LEU 90 - HN ALA 91 3.48 +/- 0.50 54.876% * 75.1769% (0.84 3.18 14.66) = 83.637% kept HG LEU 17 - HN ALA 91 8.89 +/- 7.59 36.284% * 22.1653% (0.41 1.93 0.89) = 16.305% kept HG13 ILE 29 - HN ALA 91 16.34 +/- 4.44 1.922% * 0.5028% (0.89 0.02 0.02) = 0.020% QG2 VAL 80 - HN ALA 91 11.71 +/- 2.11 1.770% * 0.2497% (0.44 0.02 0.02) = 0.009% HB ILE 19 - HN ALA 91 12.45 +/- 3.37 1.855% * 0.2109% (0.37 0.02 0.02) = 0.008% HD3 LYS+ 81 - HN ALA 91 14.73 +/- 3.86 1.014% * 0.2904% (0.51 0.02 0.02) = 0.006% QG2 THR 24 - HN ALA 91 19.62 +/- 3.61 0.432% * 0.5130% (0.91 0.02 0.02) = 0.004% HD3 LYS+ 60 - HN ALA 91 19.38 +/- 5.40 0.812% * 0.2699% (0.48 0.02 0.02) = 0.004% HB3 LEU 23 - HN ALA 91 19.42 +/- 3.84 0.476% * 0.4285% (0.76 0.02 0.02) = 0.004% HG3 LYS+ 60 - HN ALA 91 19.76 +/- 4.43 0.559% * 0.1925% (0.34 0.02 0.02) = 0.002% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 156 (0.84, 8.29, 124.59 ppm): 7 chemical-shift based assignments, quality = 0.299, support = 2.67, residual support = 12.7: * QD1 LEU 90 - HN ALA 91 4.56 +/- 0.67 20.018% * 34.1944% (0.31 3.08 14.66) = 28.922% kept QD2 LEU 90 - HN ALA 91 3.67 +/- 0.82 26.891% * 24.7618% (0.18 3.85 14.66) = 28.134% kept QG1 VAL 94 - HN ALA 91 3.89 +/- 1.59 30.510% * 20.7010% (0.44 1.31 15.55) = 26.686% kept QD2 LEU 17 - HN ALA 91 8.06 +/- 6.15 20.080% * 19.1061% (0.25 2.11 0.89) = 16.210% kept QD1 ILE 29 - HN ALA 91 14.02 +/- 3.50 1.520% * 0.5639% (0.79 0.02 0.02) = 0.036% HB ILE 101 - HN ALA 91 17.74 +/- 3.75 0.367% * 0.4721% (0.66 0.02 0.02) = 0.007% QG2 ILE 100 - HN ALA 91 14.33 +/- 2.65 0.614% * 0.2007% (0.28 0.02 0.02) = 0.005% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.24, 8.24, 124.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 158 (2.06, 8.24, 124.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 161 (4.79, 8.97, 124.91 ppm): 3 chemical-shift based assignments, quality = 0.132, support = 0.02, residual support = 0.02: HA GLU- 107 - HN THR 96 24.93 +/- 5.93 23.510% * 65.3656% (0.20 0.02 0.02) = 54.227% kept HA GLU- 107 - HN LEU 17 21.65 +/- 6.26 35.727% * 22.7664% (0.07 0.02 0.02) = 28.701% kept HA GLU- 107 - HN ARG+ 22 20.56 +/- 4.41 40.764% * 11.8680% (0.04 0.02 0.02) = 17.071% kept Distance limit 4.29 A violated in 20 structures by 12.57 A, eliminated. Peak unassigned. Peak 162 (1.57, 8.97, 124.91 ppm): 30 chemical-shift based assignments, quality = 0.223, support = 3.77, residual support = 41.0: HG LEU 17 - HN LEU 17 4.18 +/- 0.57 17.936% * 34.7343% (0.17 5.12 65.85) = 60.197% kept HB ILE 19 - HN THR 96 7.10 +/- 2.29 5.951% * 37.0807% (0.47 1.92 3.39) = 21.322% kept HB ILE 19 - HN LEU 17 7.05 +/- 1.57 7.428% * 10.6750% (0.16 1.58 0.79) = 7.662% kept HG13 ILE 29 - HN ARG+ 22 5.43 +/- 1.08 12.141% * 4.7082% (0.05 2.19 8.91) = 5.523% kept HB3 LYS+ 32 - HN LEU 17 9.11 +/- 4.15 7.565% * 3.7108% (0.07 1.33 0.56) = 2.713% kept HG LEU 17 - HN THR 96 10.84 +/- 3.77 2.669% * 3.0365% (0.48 0.16 0.02) = 0.783% kept HB3 LYS+ 32 - HN THR 96 11.43 +/- 4.04 3.933% * 1.6053% (0.20 0.20 0.02) = 0.610% kept HB3 LEU 90 - HN LEU 17 11.22 +/- 7.30 9.501% * 0.4345% (0.12 0.09 7.32) = 0.399% kept HB3 LEU 23 - HN ARG+ 22 6.17 +/- 0.87 6.704% * 0.4843% (0.02 0.69 6.06) = 0.314% kept HB3 LEU 90 - HN THR 96 11.49 +/- 2.72 4.194% * 0.2836% (0.35 0.02 0.02) = 0.115% kept HG3 LYS+ 60 - HN THR 96 18.97 +/- 5.08 2.670% * 0.3828% (0.47 0.02 0.02) = 0.099% HB ILE 19 - HN ARG+ 22 9.62 +/- 0.83 1.428% * 0.6075% (0.09 0.17 0.02) = 0.084% HD3 LYS+ 60 - HN THR 96 19.01 +/- 5.18 1.421% * 0.3896% (0.48 0.02 0.02) = 0.053% HG LEU 17 - HN ARG+ 22 12.90 +/- 3.73 1.978% * 0.0707% (0.09 0.02 0.02) = 0.014% HD3 LYS+ 60 - HN LEU 17 16.59 +/- 5.45 0.948% * 0.1357% (0.17 0.02 0.02) = 0.012% HD3 LYS+ 60 - HN ARG+ 22 14.09 +/- 3.89 1.794% * 0.0707% (0.09 0.02 0.02) = 0.012% HG13 ILE 29 - HN THR 96 15.11 +/- 2.58 0.495% * 0.2368% (0.29 0.02 0.02) = 0.011% HD3 LYS+ 81 - HN THR 96 19.09 +/- 3.41 0.269% * 0.3870% (0.47 0.02 0.02) = 0.010% HG13 ILE 29 - HN LEU 17 11.75 +/- 2.61 1.259% * 0.0825% (0.10 0.02 7.22) = 0.010% HG3 LYS+ 60 - HN LEU 17 16.47 +/- 4.77 0.743% * 0.1333% (0.16 0.02 0.02) = 0.010% HG3 LYS+ 60 - HN ARG+ 22 13.67 +/- 3.65 1.388% * 0.0695% (0.08 0.02 0.02) = 0.009% QG2 THR 24 - HN ARG+ 22 8.14 +/- 1.03 2.593% * 0.0345% (0.04 0.02 0.02) = 0.009% HD3 LYS+ 81 - HN LEU 17 17.82 +/- 4.79 0.406% * 0.1348% (0.16 0.02 0.02) = 0.005% QG2 THR 24 - HN LEU 17 15.86 +/- 3.32 0.743% * 0.0662% (0.08 0.02 0.02) = 0.005% HD3 LYS+ 81 - HN ARG+ 22 21.37 +/- 4.76 0.667% * 0.0703% (0.09 0.02 0.02) = 0.005% HB3 LEU 90 - HN ARG+ 22 17.43 +/- 3.84 0.884% * 0.0515% (0.06 0.02 0.02) = 0.004% QG2 THR 24 - HN THR 96 18.53 +/- 1.64 0.201% * 0.1901% (0.23 0.02 0.02) = 0.004% HB3 LYS+ 32 - HN ARG+ 22 11.52 +/- 2.50 1.163% * 0.0291% (0.04 0.02 0.02) = 0.003% HB3 LEU 23 - HN LEU 17 14.64 +/- 3.32 0.712% * 0.0269% (0.03 0.02 0.02) = 0.002% HB3 LEU 23 - HN THR 96 18.09 +/- 1.86 0.216% * 0.0773% (0.09 0.02 0.02) = 0.002% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 163 (4.93, 8.97, 124.91 ppm): 9 chemical-shift based assignments, quality = 0.18, support = 2.06, residual support = 6.04: HA ALA 33 - HN LEU 17 8.36 +/- 4.28 23.136% * 41.2427% (0.09 3.42 11.25) = 53.109% kept HA HIS+ 98 - HN THR 96 7.79 +/- 1.19 16.875% * 25.9330% (0.35 0.58 0.13) = 24.358% kept HA ALA 33 - HN THR 96 10.51 +/- 4.53 14.973% * 16.7739% (0.27 0.48 0.11) = 13.980% kept HA HIS+ 98 - HN LEU 17 11.20 +/- 2.34 11.896% * 7.4528% (0.12 0.48 0.02) = 4.935% kept HA HIS+ 98 - HN ARG+ 22 10.66 +/- 3.09 10.568% * 2.9819% (0.06 0.37 1.03) = 1.754% kept HA GLN 102 - HN ARG+ 22 13.08 +/- 2.99 5.364% * 2.3256% (0.05 0.37 0.02) = 0.694% kept HA ALA 33 - HN ARG+ 22 12.15 +/- 1.97 6.914% * 1.5099% (0.05 0.24 0.02) = 0.581% kept HA GLN 102 - HN LEU 17 14.44 +/- 4.37 8.756% * 1.0876% (0.09 0.09 0.02) = 0.530% kept HA GLN 102 - HN THR 96 17.06 +/- 2.01 1.518% * 0.6926% (0.27 0.02 0.02) = 0.059% Distance limit 4.59 A violated in 5 structures by 0.89 A, kept. Peak 164 (8.97, 8.97, 124.91 ppm): 3 diagonal assignments: HN LEU 17 - HN LEU 17 (0.16) kept HN THR 96 - HN THR 96 (0.08) kept HN ARG+ 22 - HN ARG+ 22 (0.02) kept Peak 165 (0.88, 8.97, 124.91 ppm): 33 chemical-shift based assignments, quality = 0.147, support = 0.786, residual support = 0.335: QD1 LEU 67 - HN THR 96 9.78 +/- 3.55 7.253% * 21.9670% (0.20 0.98 0.48) = 35.601% kept HG13 ILE 68 - HN THR 96 9.66 +/- 2.33 3.503% * 15.2172% (0.16 0.82 0.10) = 11.912% kept QG2 ILE 100 - HN THR 96 10.96 +/- 1.74 2.000% * 16.6456% (0.23 0.63 0.02) = 7.437% kept HG13 ILE 68 - HN ARG+ 22 9.08 +/- 2.69 5.897% * 5.1135% (0.03 1.51 0.30) = 6.738% kept QD1 LEU 67 - HN LEU 17 9.17 +/- 3.25 5.117% * 5.7733% (0.07 0.74 0.19) = 6.601% kept QG1 VAL 47 - HN LEU 17 10.98 +/- 3.80 6.130% * 4.6733% (0.08 0.51 0.32) = 6.400% kept QG1 VAL 40 - HN LEU 17 10.52 +/- 2.99 5.281% * 4.7897% (0.16 0.26 0.02) = 5.651% kept QG2 ILE 100 - HN ARG+ 22 8.40 +/- 1.92 4.467% * 5.1514% (0.04 1.07 0.02) = 5.141% kept QG2 VAL 47 - HN LEU 17 11.82 +/- 3.49 2.911% * 7.7843% (0.17 0.41 0.32) = 5.063% kept HG13 ILE 68 - HN LEU 17 7.98 +/- 2.29 8.124% * 2.2129% (0.06 0.34 0.02) = 4.017% kept QD1 LEU 67 - HN ARG+ 22 9.13 +/- 2.78 5.654% * 0.8911% (0.04 0.22 0.02) = 1.126% kept QD1 LEU 90 - HN LEU 17 10.81 +/- 6.05 6.369% * 0.7489% (0.07 0.09 7.32) = 1.066% kept QG2 VAL 87 - HN LEU 17 12.05 +/- 3.79 1.835% * 1.4217% (0.06 0.20 0.02) = 0.583% kept QD1 LEU 90 - HN THR 96 11.17 +/- 2.91 4.834% * 0.4888% (0.21 0.02 0.02) = 0.528% kept QG1 VAL 40 - HN THR 96 12.53 +/- 2.74 1.542% * 1.0686% (0.47 0.02 0.02) = 0.368% kept QG1 VAL 80 - HN THR 96 13.53 +/- 4.27 1.175% * 0.9777% (0.43 0.02 0.02) = 0.257% kept QG1 VAL 40 - HN ARG+ 22 9.68 +/- 3.36 5.778% * 0.1940% (0.08 0.02 0.02) = 0.250% kept QG2 VAL 47 - HN THR 96 14.62 +/- 3.64 1.010% * 1.0878% (0.48 0.02 0.02) = 0.245% kept QG2 ILE 100 - HN LEU 17 9.99 +/- 2.74 4.994% * 0.1848% (0.08 0.02 0.02) = 0.206% kept HB ILE 101 - HN ARG+ 22 13.05 +/- 3.11 1.336% * 0.5892% (0.01 0.39 0.02) = 0.176% kept QG2 VAL 47 - HN ARG+ 22 10.54 +/- 2.43 2.612% * 0.1975% (0.09 0.02 0.02) = 0.115% kept QG1 VAL 47 - HN THR 96 14.29 +/- 3.07 0.872% * 0.5307% (0.23 0.02 0.02) = 0.103% kept QG1 VAL 47 - HN ARG+ 22 10.12 +/- 2.17 2.964% * 0.0963% (0.04 0.02 0.02) = 0.064% QG1 VAL 80 - HN LEU 17 13.28 +/- 3.59 0.805% * 0.3405% (0.15 0.02 0.02) = 0.061% QG2 VAL 87 - HN THR 96 14.86 +/- 2.29 0.617% * 0.4092% (0.18 0.02 0.02) = 0.056% QG2 VAL 105 - HN LEU 17 15.64 +/- 5.35 1.218% * 0.1998% (0.09 0.02 0.02) = 0.054% QG2 VAL 105 - HN THR 96 18.56 +/- 3.44 0.382% * 0.5736% (0.25 0.02 0.02) = 0.049% QG1 VAL 80 - HN ARG+ 22 15.80 +/- 3.18 1.058% * 0.1775% (0.08 0.02 0.02) = 0.042% HB ILE 101 - HN THR 96 15.09 +/- 2.06 0.586% * 0.1682% (0.07 0.02 0.02) = 0.022% QD1 LEU 90 - HN ARG+ 22 15.78 +/- 3.53 1.064% * 0.0887% (0.04 0.02 0.02) = 0.021% QG2 VAL 105 - HN ARG+ 22 14.97 +/- 2.85 0.829% * 0.1041% (0.05 0.02 0.02) = 0.019% HB ILE 101 - HN LEU 17 13.44 +/- 4.02 1.040% * 0.0586% (0.03 0.02 0.02) = 0.014% QG2 VAL 87 - HN ARG+ 22 15.35 +/- 3.99 0.745% * 0.0743% (0.03 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Not enough quality. Peak unassigned. Peak 166 (1.12, 8.97, 124.91 ppm): 15 chemical-shift based assignments, quality = 0.402, support = 3.78, residual support = 9.13: QG2 THR 96 - HN THR 96 3.19 +/- 0.80 31.841% * 57.6749% (0.48 3.69 9.63) = 76.208% kept QB ALA 33 - HN LEU 17 7.50 +/- 3.79 18.221% * 20.9014% (0.11 5.60 11.25) = 15.804% kept QB ALA 33 - HN THR 96 9.27 +/- 4.10 11.295% * 10.1559% (0.33 0.95 0.11) = 4.760% kept HG3 LYS+ 32 - HN LEU 17 9.09 +/- 3.92 6.316% * 6.6803% (0.11 1.79 0.56) = 1.751% kept HG3 LYS+ 32 - HN THR 96 11.19 +/- 3.87 8.299% * 2.1448% (0.33 0.20 0.02) = 0.739% kept QG2 THR 96 - HN LEU 17 8.61 +/- 3.76 9.035% * 1.8801% (0.17 0.35 0.02) = 0.705% kept QG2 THR 61 - HN ARG+ 22 13.34 +/- 2.99 6.960% * 0.0367% (0.06 0.02 0.02) = 0.011% QG2 THR 61 - HN THR 96 15.50 +/- 4.34 1.104% * 0.2020% (0.31 0.02 0.02) = 0.009% HG3 LYS+ 32 - HN ARG+ 22 11.20 +/- 2.38 2.141% * 0.0389% (0.06 0.02 0.02) = 0.003% QB ALA 33 - HN ARG+ 22 11.30 +/- 1.82 1.909% * 0.0389% (0.06 0.02 0.02) = 0.003% QG2 THR 61 - HN LEU 17 14.38 +/- 3.95 0.821% * 0.0704% (0.11 0.02 0.02) = 0.002% QG2 THR 96 - HN ARG+ 22 11.48 +/- 1.90 0.715% * 0.0567% (0.09 0.02 0.02) = 0.002% QG2 THR 79 - HN THR 96 16.19 +/- 2.38 0.326% * 0.0779% (0.12 0.02 0.02) = 0.001% QG2 THR 79 - HN LEU 17 15.11 +/- 3.77 0.614% * 0.0271% (0.04 0.02 0.02) = 0.001% QG2 THR 79 - HN ARG+ 22 17.16 +/- 3.41 0.402% * 0.0141% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.69, 8.97, 124.91 ppm): 24 chemical-shift based assignments, quality = 0.428, support = 3.64, residual support = 8.08: QG2 VAL 94 - HN THR 96 3.58 +/- 0.74 25.562% * 30.6877% (0.48 4.20 11.34) = 63.460% kept QD1 ILE 19 - HN THR 96 6.57 +/- 1.89 7.830% * 22.2191% (0.47 3.07 3.39) = 14.075% kept QG2 VAL 94 - HN LEU 17 6.88 +/- 3.86 13.862% * 7.4118% (0.17 2.91 1.81) = 8.312% kept HG12 ILE 19 - HN THR 96 7.79 +/- 1.72 3.605% * 20.4910% (0.48 2.81 3.39) = 5.975% kept HG LEU 67 - HN THR 96 11.62 +/- 3.80 6.488% * 5.6208% (0.31 1.19 0.48) = 2.950% kept QD1 ILE 19 - HN LEU 17 6.80 +/- 1.64 6.987% * 5.0261% (0.16 1.99 0.79) = 2.841% kept HG12 ILE 19 - HN LEU 17 7.82 +/- 1.69 4.070% * 5.6747% (0.17 2.24 0.79) = 1.868% kept HG LEU 67 - HN LEU 17 10.99 +/- 3.79 2.405% * 0.9007% (0.11 0.55 0.19) = 0.175% kept QG2 VAL 94 - HN ARG+ 22 11.35 +/- 2.19 1.299% * 0.6153% (0.09 0.46 0.02) = 0.065% QD1 ILE 19 - HN ARG+ 22 7.95 +/- 1.45 3.279% * 0.2272% (0.09 0.17 0.02) = 0.060% QG2 ILE 101 - HN ARG+ 22 10.91 +/- 2.98 4.860% * 0.1509% (0.03 0.37 0.02) = 0.059% HG12 ILE 19 - HN ARG+ 22 8.71 +/- 1.44 2.674% * 0.2287% (0.09 0.17 0.02) = 0.049% HG LEU 67 - HN ARG+ 22 10.78 +/- 2.62 2.361% * 0.1878% (0.06 0.22 0.02) = 0.036% QG2 ILE 101 - HN LEU 17 11.13 +/- 3.67 1.791% * 0.1835% (0.05 0.23 0.02) = 0.027% HG2 PRO 59 - HN THR 96 20.67 +/- 6.40 2.795% * 0.0886% (0.29 0.02 0.02) = 0.020% QG1 VAL 62 - HN THR 96 16.22 +/- 4.83 1.909% * 0.0945% (0.31 0.02 0.02) = 0.015% QG2 ILE 101 - HN THR 96 12.32 +/- 2.28 0.879% * 0.0451% (0.15 0.02 0.02) = 0.003% QG2 ILE 48 - HN THR 96 13.08 +/- 2.90 1.061% * 0.0325% (0.11 0.02 0.02) = 0.003% QG2 ILE 48 - HN LEU 17 10.98 +/- 3.90 2.637% * 0.0113% (0.04 0.02 0.11) = 0.002% QG1 VAL 62 - HN ARG+ 22 15.32 +/- 4.26 1.070% * 0.0171% (0.06 0.02 0.02) = 0.001% QG1 VAL 62 - HN LEU 17 15.18 +/- 3.62 0.506% * 0.0329% (0.11 0.02 0.02) = 0.001% HG2 PRO 59 - HN LEU 17 19.58 +/- 5.69 0.322% * 0.0308% (0.10 0.02 0.02) = 0.001% QG2 ILE 48 - HN ARG+ 22 10.28 +/- 1.98 1.356% * 0.0059% (0.02 0.02 0.02) = 0.001% HG2 PRO 59 - HN ARG+ 22 17.24 +/- 4.52 0.392% * 0.0161% (0.05 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.02, 8.97, 124.91 ppm): 33 chemical-shift based assignments, quality = 0.266, support = 2.78, residual support = 25.8: HB2 GLU- 18 - HN LEU 17 6.01 +/- 0.61 12.269% * 37.4079% (0.15 4.43 60.22) = 42.133% kept HB2 GLU- 18 - HN THR 96 8.13 +/- 3.91 11.517% * 37.3659% (0.44 1.54 1.05) = 39.505% kept HB3 PRO 31 - HN LEU 17 7.49 +/- 2.66 11.398% * 15.4514% (0.15 1.83 0.22) = 16.167% kept HB2 LYS+ 44 - HN LEU 17 13.67 +/- 2.84 1.879% * 3.6619% (0.15 0.43 0.02) = 0.632% kept HB2 LYS+ 44 - HN ARG+ 22 10.45 +/- 3.20 5.752% * 1.1764% (0.08 0.27 0.02) = 0.621% kept HB3 PRO 31 - HN THR 96 9.59 +/- 3.60 7.353% * 0.4844% (0.44 0.02 0.02) = 0.327% kept HG2 GLU- 64 - HN THR 96 18.28 +/- 4.60 1.887% * 0.5064% (0.46 0.02 0.02) = 0.088% HG2 PRO 86 - HN LEU 17 14.40 +/- 5.15 4.141% * 0.1397% (0.13 0.02 0.02) = 0.053% HG2 PRO 86 - HN THR 96 17.10 +/- 4.30 1.382% * 0.4010% (0.36 0.02 0.02) = 0.051% HB VAL 62 - HN THR 96 19.12 +/- 6.25 4.485% * 0.1168% (0.11 0.02 0.02) = 0.048% HB3 GLU- 45 - HN LEU 17 12.48 +/- 3.89 3.332% * 0.1327% (0.12 0.02 0.02) = 0.041% HB3 PRO 31 - HN ARG+ 22 9.50 +/- 2.09 4.886% * 0.0879% (0.08 0.02 0.02) = 0.039% HB3 GLU- 45 - HN ARG+ 22 10.02 +/- 2.75 5.746% * 0.0692% (0.06 0.02 0.02) = 0.036% HB VAL 105 - HN LEU 17 18.14 +/- 6.24 2.238% * 0.1585% (0.14 0.02 0.02) = 0.033% HB2 LYS+ 44 - HN THR 96 17.32 +/- 2.33 0.680% * 0.4844% (0.44 0.02 0.02) = 0.030% HB3 GLU- 75 - HN THR 96 13.75 +/- 2.50 1.428% * 0.2042% (0.19 0.02 0.02) = 0.027% HB3 GLU- 45 - HN THR 96 16.06 +/- 2.50 0.740% * 0.3810% (0.35 0.02 0.02) = 0.026% HB VAL 105 - HN THR 96 21.39 +/- 4.08 0.482% * 0.4552% (0.41 0.02 0.02) = 0.020% HB3 GLU- 75 - HN LEU 17 12.80 +/- 3.66 2.150% * 0.0711% (0.06 0.02 0.02) = 0.014% HG2 GLU- 64 - HN LEU 17 17.04 +/- 3.75 0.861% * 0.1764% (0.16 0.02 0.02) = 0.014% HG2 GLU- 64 - HN ARG+ 22 15.55 +/- 3.67 1.636% * 0.0919% (0.08 0.02 0.02) = 0.014% HB2 GLU- 18 - HN ARG+ 22 12.67 +/- 1.48 1.632% * 0.0879% (0.08 0.02 0.02) = 0.013% HB3 GLU- 107 - HN THR 96 23.94 +/- 5.47 0.461% * 0.2971% (0.27 0.02 0.02) = 0.013% HG3 PRO 86 - HN LEU 17 14.40 +/- 5.09 3.234% * 0.0407% (0.04 0.02 0.02) = 0.012% HG3 PRO 86 - HN THR 96 17.14 +/- 4.13 1.069% * 0.1168% (0.11 0.02 0.02) = 0.011% HB3 GLU- 107 - HN LEU 17 20.71 +/- 6.15 0.769% * 0.1035% (0.09 0.02 0.02) = 0.007% HG2 PRO 86 - HN ARG+ 22 17.72 +/- 5.34 1.034% * 0.0728% (0.07 0.02 0.02) = 0.007% HB3 GLU- 75 - HN ARG+ 22 14.13 +/- 3.48 1.363% * 0.0371% (0.03 0.02 0.02) = 0.005% HB VAL 105 - HN ARG+ 22 17.60 +/- 3.68 0.483% * 0.0826% (0.07 0.02 0.02) = 0.004% HB VAL 62 - HN ARG+ 22 17.76 +/- 5.60 1.433% * 0.0212% (0.02 0.02 0.02) = 0.003% HG3 PRO 86 - HN ARG+ 22 17.73 +/- 5.24 1.204% * 0.0212% (0.02 0.02 0.02) = 0.002% HB VAL 62 - HN LEU 17 17.74 +/- 4.63 0.618% * 0.0407% (0.04 0.02 0.02) = 0.002% HB3 GLU- 107 - HN ARG+ 22 19.78 +/- 4.48 0.457% * 0.0539% (0.05 0.02 0.02) = 0.002% Distance limit 5.46 A violated in 0 structures by 0.02 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): 3 chemical-shift based assignments, quality = 0.993, support = 3.63, residual support = 19.0: HD2 PRO 52 - HN TRP 51 4.76 +/- 0.17 75.932% * 99.0286% (1.00 3.63 19.02) = 99.847% kept HA SER 27 - HN TRP 51 10.37 +/- 2.55 14.653% * 0.4555% (0.83 0.02 0.02) = 0.089% HA LYS+ 81 - HN TRP 51 20.98 +/- 4.66 9.415% * 0.5159% (0.94 0.02 0.02) = 0.064% Distance limit 3.85 A violated in 0 structures by 0.91 A, kept. Peak 171 (3.02, 7.21, 124.79 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 5.01, residual support = 66.8: * O HB2 TRP 51 - HN TRP 51 3.40 +/- 0.33 100.000% *100.0000% (1.00 10.0 5.01 66.80) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.33, 7.21, 124.79 ppm): 5 chemical-shift based assignments, quality = 0.96, support = 4.22, residual support = 14.3: * T HN GLU- 50 - HN TRP 51 3.29 +/- 0.91 82.048% * 99.8526% (0.96 10.00 4.22 14.31) = 99.993% kept HN ALA 103 - HN TRP 51 14.47 +/- 6.28 11.061% * 0.0319% (0.31 1.00 0.02 0.02) = 0.004% HN ASN 76 - HN TRP 51 17.60 +/- 4.05 1.222% * 0.0791% (0.76 1.00 0.02 0.02) = 0.001% HN LYS+ 108 - HN TRP 51 19.75 +/- 6.97 4.324% * 0.0205% (0.20 1.00 0.02 0.02) = 0.001% HN VAL 99 - HN TRP 51 16.03 +/- 2.34 1.345% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.04 A, kept. Peak 173 (4.38, 7.21, 124.79 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 5.01, residual support = 66.8: * O HA TRP 51 - HN TRP 51 2.89 +/- 0.06 64.243% * 99.5056% (1.00 10.0 5.01 66.80) = 99.967% kept HA ASN 57 - HN TRP 51 11.25 +/- 3.35 11.956% * 0.0919% (0.92 1.0 0.02 0.02) = 0.017% HA SER 88 - HN TRP 51 17.55 +/- 7.34 4.134% * 0.0863% (0.86 1.0 0.02 0.02) = 0.006% HA2 GLY 26 - HN TRP 51 8.67 +/- 2.30 6.902% * 0.0409% (0.41 1.0 0.02 0.02) = 0.004% HA LYS+ 60 - HN TRP 51 11.24 +/- 2.16 2.351% * 0.0831% (0.83 1.0 0.02 0.02) = 0.003% HA1 GLY 26 - HN TRP 51 9.18 +/- 2.60 5.657% * 0.0154% (0.15 1.0 0.02 0.02) = 0.001% HA THR 24 - HN TRP 51 8.92 +/- 2.18 4.212% * 0.0154% (0.15 1.0 0.02 0.02) = 0.001% HA THR 38 - HN TRP 51 18.19 +/- 2.22 0.319% * 0.0723% (0.72 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN TRP 51 20.28 +/- 2.49 0.227% * 0.0892% (0.89 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 174 (2.34, 7.21, 124.79 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 3.66, residual support = 14.3: * HG3 GLU- 50 - HN TRP 51 3.46 +/- 1.20 94.760% * 99.3431% (0.86 3.66 14.31) = 99.987% kept HB3 PRO 86 - HN TRP 51 17.58 +/- 7.29 4.015% * 0.1560% (0.25 0.02 0.02) = 0.007% HB2 TYR 83 - HN TRP 51 17.64 +/- 3.02 1.225% * 0.5009% (0.80 0.02 0.02) = 0.007% Distance limit 5.17 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 = 5.31, residual support = 66.8: * HE3 TRP 51 - HN TRP 51 4.08 +/- 0.72 100.000% *100.0000% (0.37 5.31 66.80) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.03 A, kept. Peak 176 (3.40, 7.21, 124.79 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 3.05, residual support = 66.8: O HB3 TRP 51 - HN TRP 51 2.96 +/- 0.48 100.000% *100.0000% (1.00 10.0 3.05 66.80) = 100.000% kept Reference assignment not found: HA ILE 48 - HN TRP 51 Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 178 (4.94, 9.47, 124.72 ppm): 3 chemical-shift based assignments, quality = 0.247, support = 3.21, residual support = 31.2: O HA HIS+ 98 - HN HIS+ 98 2.81 +/- 0.09 93.706% * 99.8764% (0.25 10.0 3.21 31.23) = 99.996% kept HA ALA 33 - HN HIS+ 98 9.52 +/- 2.81 5.289% * 0.0618% (0.15 1.0 0.02 0.02) = 0.003% HA GLN 102 - HN HIS+ 98 13.08 +/- 1.02 1.005% * 0.0618% (0.15 1.0 0.02 0.02) = 0.001% Reference assignment not found: HA MET 97 - HN HIS+ 98 Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 179 (2.91, 9.47, 124.72 ppm): 5 chemical-shift based assignments, quality = 0.881, support = 3.38, residual support = 30.8: * O HB2 HIS+ 98 - HN HIS+ 98 2.81 +/- 0.53 66.786% * 94.6568% (0.89 10.0 3.41 31.23) = 97.588% kept HG3 MET 97 - HN HIS+ 98 4.17 +/- 0.94 30.237% * 5.1636% (0.41 1.0 2.38 12.20) = 2.410% kept HE3 LYS+ 60 - HN HIS+ 98 16.66 +/- 4.11 1.005% * 0.0514% (0.48 1.0 0.02 0.02) = 0.001% HB3 ASN 57 - HN HIS+ 98 20.03 +/- 4.48 1.743% * 0.0263% (0.25 1.0 0.02 0.02) = 0.001% HE3 LYS+ 81 - HN HIS+ 98 22.53 +/- 3.90 0.230% * 0.1019% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 180 (1.64, 9.47, 124.72 ppm): 8 chemical-shift based assignments, quality = 0.901, support = 4.17, residual support = 11.7: * HB3 MET 97 - HN HIS+ 98 3.03 +/- 0.67 67.113% * 65.9314% (0.92 4.31 12.20) = 95.300% kept HB2 LEU 67 - HN HIS+ 98 10.17 +/- 3.23 9.197% * 13.4660% (0.45 1.81 0.13) = 2.667% kept HB ILE 100 - HN HIS+ 98 7.48 +/- 0.93 7.266% * 6.5822% (0.45 0.88 3.08) = 1.030% kept HB3 ARG+ 22 - HN HIS+ 98 11.02 +/- 3.10 3.284% * 13.3906% (0.96 0.84 1.03) = 0.947% kept HG3 ARG+ 84 - HN HIS+ 98 17.21 +/- 3.96 7.649% * 0.2409% (0.72 0.02 0.02) = 0.040% HG12 ILE 101 - HN HIS+ 98 10.35 +/- 1.42 2.912% * 0.1487% (0.45 0.02 0.28) = 0.009% HG LEU 23 - HN HIS+ 98 14.53 +/- 2.72 1.051% * 0.1746% (0.52 0.02 1.60) = 0.004% HG3 LYS+ 78 - HN HIS+ 98 18.82 +/- 3.74 1.528% * 0.0657% (0.20 0.02 0.02) = 0.002% Distance limit 4.94 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 = 0.941, support = 0.249, residual support = 2.28: * T HN ILE 68 - HN HIS+ 98 8.67 +/- 2.29 67.385% * 99.3895% (0.94 10.00 0.25 2.28) = 99.704% kept HN ASP- 36 - HN HIS+ 98 13.09 +/- 3.43 32.615% * 0.6105% (0.72 1.00 0.02 0.02) = 0.296% kept Distance limit 5.20 A violated in 14 structures by 3.07 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 182 (3.13, 9.47, 124.72 ppm): 5 chemical-shift based assignments, quality = 0.76, support = 3.57, residual support = 31.2: * O HB3 HIS+ 98 - HN HIS+ 98 2.80 +/- 0.64 88.738% * 99.6328% (0.76 10.0 3.57 31.23) = 99.992% kept HD3 PRO 35 - HN HIS+ 98 10.36 +/- 3.46 8.014% * 0.0445% (0.34 1.0 0.02 0.02) = 0.004% HE3 LYS+ 72 - HN HIS+ 98 12.34 +/- 2.12 2.315% * 0.1292% (0.99 1.0 0.02 0.02) = 0.003% HE3 LYS+ 108 - HN HIS+ 98 22.97 +/- 5.82 0.408% * 0.1301% (0.99 1.0 0.02 0.02) = 0.001% HD2 ARG+ 53 - HN HIS+ 98 18.07 +/- 3.64 0.526% * 0.0635% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.80, 9.47, 124.72 ppm): 2 chemical-shift based assignments, quality = 0.484, support = 2.28, residual support = 12.2: O HA MET 97 - HN HIS+ 98 2.62 +/- 0.25 99.598% * 99.8221% (0.48 10.0 2.28 12.20) = 99.999% kept HA GLU- 107 - HN HIS+ 98 21.65 +/- 4.72 0.402% * 0.1779% (0.86 1.0 0.02 0.02) = 0.001% Reference assignment not found: HA HIS+ 98 - HN HIS+ 98 Distance limit 5.40 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 = 0.851, support = 1.28, residual support = 2.35: QD1 ILE 19 - HN HIS+ 98 4.70 +/- 1.77 29.260% * 47.2862% (0.86 1.62 2.79) = 67.466% kept HG12 ILE 19 - HN HIS+ 98 5.16 +/- 1.69 24.709% * 13.2661% (0.76 0.52 2.79) = 15.984% kept HG LEU 67 - HN HIS+ 98 10.31 +/- 3.37 8.909% * 24.3439% (0.96 0.75 0.13) = 10.575% kept QG2 VAL 94 - HN HIS+ 98 7.68 +/- 0.93 9.149% * 10.7971% (0.80 0.40 0.02) = 4.817% kept QG2 ILE 101 - HN HIS+ 98 9.50 +/- 1.41 5.519% * 2.7977% (0.68 0.12 0.28) = 0.753% kept HG2 PRO 59 - HN HIS+ 98 18.51 +/- 5.28 8.755% * 0.6363% (0.94 0.02 0.02) = 0.272% kept QG2 ILE 48 - HN HIS+ 98 12.86 +/- 2.39 2.684% * 0.3808% (0.56 0.02 0.02) = 0.050% HG LEU 74 - HN HIS+ 98 11.62 +/- 2.67 4.181% * 0.1870% (0.28 0.02 0.02) = 0.038% QG2 VAL 40 - HN HIS+ 98 11.10 +/- 2.82 5.006% * 0.1178% (0.17 0.02 0.02) = 0.029% QG1 VAL 62 - HN HIS+ 98 15.34 +/- 3.88 1.828% * 0.1870% (0.28 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 186 (3.91, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.704, support = 2.74, residual support = 9.63: O HA THR 96 - HN THR 96 2.87 +/- 0.07 41.024% * 60.6851% (0.80 10.0 2.49 9.63) = 65.456% kept * O HB THR 96 - HN THR 96 3.10 +/- 0.30 33.464% * 39.2575% (0.52 10.0 3.24 9.63) = 34.541% kept HA LEU 74 - HN THR 96 10.83 +/- 2.66 2.025% * 0.0344% (0.45 1.0 0.02 0.02) = 0.002% HB THR 96 - HN LEU 17 10.28 +/- 4.58 10.460% * 0.0029% (0.04 1.0 0.02 0.02) = 0.001% HA LEU 74 - HN LEU 17 11.00 +/- 4.47 7.821% * 0.0026% (0.03 1.0 0.02 0.02) = 0.001% HA THR 96 - HN LEU 17 10.09 +/- 3.68 2.170% * 0.0045% (0.06 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN THR 96 15.74 +/- 3.83 0.558% * 0.0120% (0.16 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN LEU 17 12.74 +/- 5.04 2.478% * 0.0009% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 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): 6 chemical-shift based assignments, quality = 0.795, support = 4.89, residual support = 16.4: * QG2 THR 95 - HN THR 96 3.44 +/- 0.65 82.169% * 99.6317% (0.79 4.89 16.45) = 99.990% kept QG2 THR 79 - HN THR 96 16.19 +/- 2.38 1.289% * 0.2329% (0.45 0.02 0.02) = 0.004% QG2 THR 61 - HN THR 96 15.50 +/- 4.34 2.814% * 0.0814% (0.16 0.02 0.02) = 0.003% QG2 THR 95 - HN LEU 17 10.01 +/- 3.12 6.338% * 0.0305% (0.06 0.02 0.02) = 0.002% QG2 THR 61 - HN LEU 17 14.38 +/- 3.95 5.666% * 0.0061% (0.01 0.02 0.02) = 0.000% QG2 THR 79 - HN LEU 17 15.11 +/- 3.77 1.724% * 0.0174% (0.03 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.87, 8.93, 124.84 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.97, residual support = 16.4: * O HA THR 95 - HN THR 96 2.30 +/- 0.13 75.776% * 95.3179% (0.80 10.0 3.99 16.45) = 99.457% kept HA ILE 19 - HN THR 96 7.06 +/- 2.76 8.514% * 4.5892% (0.64 1.0 1.20 3.39) = 0.538% kept HA SER 69 - HN LEU 17 9.38 +/- 3.57 8.249% * 0.0261% (0.03 1.0 0.13 0.02) = 0.003% HA SER 69 - HN THR 96 9.95 +/- 2.20 1.751% * 0.0540% (0.45 1.0 0.02 0.02) = 0.001% HA ILE 19 - HN LEU 17 6.85 +/- 1.15 3.918% * 0.0057% (0.05 1.0 0.02 0.79) = 0.000% HA THR 95 - HN LEU 17 11.00 +/- 3.83 1.792% * 0.0071% (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 190 (0.71, 8.93, 124.84 ppm): 20 chemical-shift based assignments, quality = 0.393, support = 3.51, residual support = 7.97: * QG2 VAL 94 - HN THR 96 3.58 +/- 0.74 22.815% * 29.0505% (0.36 4.20 11.34) = 63.058% kept QD1 ILE 19 - HN THR 96 6.57 +/- 1.89 6.656% * 24.9036% (0.42 3.07 3.39) = 15.770% kept HG LEU 67 - HN THR 96 11.62 +/- 3.80 6.057% * 17.3549% (0.76 1.19 0.48) = 10.001% kept HG12 ILE 19 - HN THR 96 7.79 +/- 1.72 3.378% * 17.8270% (0.33 2.81 3.39) = 5.729% kept QD1 ILE 68 - HN THR 96 7.89 +/- 2.46 4.763% * 4.5025% (0.20 1.17 0.10) = 2.040% kept QG2 VAL 94 - HN LEU 17 6.88 +/- 3.86 11.755% * 1.5076% (0.03 2.91 1.81) = 1.686% kept QD1 ILE 19 - HN LEU 17 6.80 +/- 1.64 6.100% * 1.2104% (0.03 1.99 0.79) = 0.702% kept HG12 ILE 19 - HN LEU 17 7.82 +/- 1.69 3.221% * 1.0608% (0.02 2.24 0.79) = 0.325% kept QD1 ILE 68 - HN LEU 17 7.01 +/- 2.55 10.815% * 0.2736% (0.01 0.95 0.02) = 0.282% kept HG LEU 67 - HN LEU 17 10.99 +/- 3.79 1.614% * 0.5975% (0.06 0.55 0.19) = 0.092% HG2 PRO 59 - HN THR 96 20.67 +/- 6.40 2.394% * 0.2975% (0.77 0.02 0.02) = 0.068% HG LEU 74 - HN LEU 17 10.35 +/- 4.35 7.878% * 0.0794% (0.04 0.11 0.02) = 0.059% QG2 VAL 40 - HN LEU 17 11.38 +/- 3.22 3.811% * 0.1320% (0.03 0.26 0.02) = 0.048% HG LEU 74 - HN THR 96 10.69 +/- 2.84 2.301% * 0.1870% (0.49 0.02 0.02) = 0.041% QG2 ILE 101 - HN LEU 17 11.13 +/- 3.67 1.423% * 0.2604% (0.06 0.23 0.02) = 0.035% QG2 ILE 48 - HN THR 96 13.08 +/- 2.90 0.984% * 0.2765% (0.72 0.02 0.02) = 0.026% QG2 ILE 101 - HN THR 96 12.32 +/- 2.28 0.796% * 0.2975% (0.77 0.02 0.02) = 0.023% QG2 VAL 40 - HN THR 96 12.92 +/- 3.10 0.758% * 0.1382% (0.36 0.02 0.02) = 0.010% QG2 ILE 48 - HN LEU 17 10.98 +/- 3.90 2.212% * 0.0207% (0.05 0.02 0.11) = 0.004% HG2 PRO 59 - HN LEU 17 19.58 +/- 5.69 0.270% * 0.0223% (0.06 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.65, 8.93, 124.84 ppm): 16 chemical-shift based assignments, quality = 0.742, support = 2.84, residual support = 4.45: * HB3 MET 97 - HN THR 96 6.07 +/- 0.70 22.940% * 85.1739% (0.77 2.97 4.68) = 94.271% kept HB2 LEU 67 - HN THR 96 11.67 +/- 3.18 8.011% * 10.3856% (0.30 0.93 0.48) = 4.014% kept HG3 ARG+ 84 - HN LEU 17 12.97 +/- 6.36 15.923% * 1.1181% (0.05 0.63 1.34) = 0.859% kept HB3 MET 97 - HN LEU 17 9.57 +/- 2.94 8.789% * 0.8014% (0.06 0.37 0.02) = 0.340% kept HB2 LEU 67 - HN LEU 17 10.42 +/- 3.47 10.554% * 0.5455% (0.02 0.65 0.19) = 0.278% kept HB3 ARG+ 22 - HN THR 96 14.79 +/- 3.03 2.147% * 0.5897% (0.79 0.02 0.02) = 0.061% HG3 ARG+ 84 - HN THR 96 14.81 +/- 3.63 2.592% * 0.4764% (0.64 0.02 0.02) = 0.060% HB ILE 100 - HN THR 96 11.91 +/- 2.14 4.662% * 0.2233% (0.30 0.02 0.02) = 0.050% HG12 ILE 101 - HN THR 96 14.07 +/- 2.65 3.064% * 0.2233% (0.30 0.02 0.02) = 0.033% HG LEU 23 - HN THR 96 18.40 +/- 2.18 0.841% * 0.2667% (0.36 0.02 0.02) = 0.011% HG3 LYS+ 78 - HN THR 96 17.46 +/- 3.51 1.274% * 0.0918% (0.12 0.02 0.02) = 0.006% HB3 ARG+ 22 - HN LEU 17 13.91 +/- 2.26 2.459% * 0.0441% (0.06 0.02 0.02) = 0.005% HB ILE 100 - HN LEU 17 11.19 +/- 2.97 5.743% * 0.0167% (0.02 0.02 0.02) = 0.005% HG12 ILE 101 - HN LEU 17 12.87 +/- 4.60 5.043% * 0.0167% (0.02 0.02 0.02) = 0.004% HG LEU 23 - HN LEU 17 14.96 +/- 3.53 3.506% * 0.0200% (0.03 0.02 0.02) = 0.003% HG3 LYS+ 78 - HN LEU 17 15.80 +/- 4.77 2.453% * 0.0069% (0.01 0.02 0.02) = 0.001% Distance limit 5.36 A violated in 0 structures by 0.10 A, kept. Peak 192 (8.48, 8.96, 124.52 ppm): 6 chemical-shift based assignments, quality = 0.893, support = 7.61, residual support = 59.4: * HN GLU- 18 - HN LEU 17 4.22 +/- 0.29 56.208% * 96.5415% (0.90 7.70 60.22) = 98.668% kept HN GLU- 18 - HN THR 96 8.67 +/- 3.99 22.755% * 3.0943% (0.18 1.25 1.05) = 1.280% kept HN GLY 92 - HN LEU 17 11.73 +/- 5.62 13.224% * 0.1821% (0.66 0.02 0.02) = 0.044% HN GLU- 107 - HN LEU 17 20.66 +/- 6.24 2.271% * 0.1220% (0.44 0.02 0.02) = 0.005% HN GLY 92 - HN THR 96 10.41 +/- 1.12 4.183% * 0.0359% (0.13 0.02 0.02) = 0.003% HN GLU- 107 - HN THR 96 23.92 +/- 5.57 1.360% * 0.0241% (0.09 0.02 0.02) = 0.001% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 193 (4.21, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 194 (8.21, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 195 (1.34, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 196 (4.78, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 197 (1.99, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 198 (3.96, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 199 (4.54, 8.49, 124.44 ppm): 6 chemical-shift based assignments, quality = 0.696, support = 5.79, residual support = 60.2: * O HA LEU 17 - HN GLU- 18 2.33 +/- 0.15 96.730% * 99.7525% (0.70 10.0 5.79 60.22) = 99.999% kept HA LYS+ 78 - HN GLU- 18 17.36 +/- 3.37 0.366% * 0.0879% (0.61 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 107 21.47 +/- 9.42 1.578% * 0.0197% (0.14 1.0 0.02 0.02) = 0.000% HA THR 79 - HN GLU- 18 17.39 +/- 3.08 0.322% * 0.0961% (0.67 1.0 0.02 0.02) = 0.000% HA THR 79 - HN GLU- 107 22.68 +/- 9.11 0.617% * 0.0215% (0.15 1.0 0.02 0.02) = 0.000% HA LEU 17 - HN GLU- 107 20.82 +/- 5.75 0.387% * 0.0223% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.74, 8.49, 124.44 ppm): 10 chemical-shift based assignments, quality = 0.486, support = 7.54, residual support = 60.6: O HB3 GLU- 18 - HN GLU- 18 3.18 +/- 0.57 64.076% * 97.6877% (0.49 10.0 7.57 60.84) = 99.560% kept HB VAL 94 - HN GLU- 18 8.52 +/- 4.85 13.981% * 1.9164% (0.45 1.0 0.42 10.89) = 0.426% kept HB3 GLU- 50 - HN GLU- 18 14.51 +/- 3.18 1.624% * 0.1444% (0.72 1.0 0.02 0.02) = 0.004% HB VAL 94 - HN GLU- 107 24.00 +/- 6.74 11.431% * 0.0204% (0.10 1.0 0.02 0.02) = 0.004% HB ILE 48 - HN GLU- 18 13.29 +/- 3.57 2.858% * 0.0722% (0.36 1.0 0.02 0.02) = 0.003% HB2 ARG+ 84 - HN GLU- 18 14.27 +/- 4.08 1.690% * 0.0722% (0.36 1.0 0.02 0.02) = 0.002% HB3 GLU- 50 - HN GLU- 107 19.04 +/- 6.16 1.019% * 0.0324% (0.16 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN GLU- 107 22.78 +/- 7.52 1.415% * 0.0162% (0.08 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN GLU- 107 21.33 +/- 6.12 0.954% * 0.0219% (0.11 1.0 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 107 20.10 +/- 6.31 0.952% * 0.0162% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 201 (0.91, 8.49, 124.44 ppm): 20 chemical-shift based assignments, quality = 0.417, support = 2.72, residual support = 27.6: * QD1 LEU 17 - HN GLU- 18 4.59 +/- 0.63 16.093% * 33.7256% (0.27 4.50 60.22) = 44.573% kept HG13 ILE 68 - HN GLU- 18 7.40 +/- 1.90 8.617% * 25.9002% (0.72 1.31 0.73) = 18.329% kept QD1 LEU 67 - HN GLU- 18 8.48 +/- 3.02 9.106% * 18.0948% (0.67 0.99 0.49) = 13.532% kept QG2 VAL 105 - HN GLU- 107 4.18 +/- 0.77 22.120% * 7.3365% (0.13 2.05 3.54) = 13.328% kept QG1 VAL 47 - HN GLU- 18 11.45 +/- 3.80 9.692% * 10.6514% (0.61 0.63 0.16) = 8.478% kept QG1 VAL 105 - HN GLU- 107 5.78 +/- 0.53 7.436% * 1.9914% (0.06 1.31 3.54) = 1.216% kept QG2 VAL 99 - HN GLU- 18 8.72 +/- 2.98 9.208% * 0.3670% (0.67 0.02 0.02) = 0.278% kept QG2 VAL 73 - HN GLU- 18 9.56 +/- 2.80 3.783% * 0.3812% (0.70 0.02 0.02) = 0.118% kept QG2 VAL 87 - HN GLU- 18 12.77 +/- 3.11 1.301% * 0.3812% (0.70 0.02 0.02) = 0.041% QG2 VAL 105 - HN GLU- 18 15.46 +/- 4.56 1.492% * 0.3191% (0.58 0.02 0.02) = 0.039% QG1 VAL 80 - HN GLU- 18 13.13 +/- 2.98 1.586% * 0.1499% (0.27 0.02 0.02) = 0.020% QD1 LEU 17 - HN GLU- 107 17.73 +/- 6.03 4.186% * 0.0336% (0.06 0.02 0.02) = 0.012% QG1 VAL 105 - HN GLU- 18 15.49 +/- 4.10 0.820% * 0.1356% (0.25 0.02 0.02) = 0.009% QG2 VAL 73 - HN GLU- 107 17.74 +/- 5.67 1.019% * 0.0854% (0.16 0.02 0.02) = 0.007% QG2 VAL 99 - HN GLU- 107 15.57 +/- 3.49 0.781% * 0.0822% (0.15 0.02 0.02) = 0.005% QG1 VAL 47 - HN GLU- 107 17.34 +/- 4.76 0.580% * 0.0752% (0.14 0.02 0.02) = 0.004% QD1 LEU 67 - HN GLU- 107 16.98 +/- 3.57 0.527% * 0.0822% (0.15 0.02 0.02) = 0.004% QG2 VAL 87 - HN GLU- 107 20.97 +/- 5.81 0.459% * 0.0854% (0.16 0.02 0.02) = 0.003% QG1 VAL 80 - HN GLU- 107 18.83 +/- 6.57 0.934% * 0.0336% (0.06 0.02 0.02) = 0.003% HG13 ILE 68 - HN GLU- 107 19.40 +/- 3.20 0.259% * 0.0883% (0.16 0.02 0.02) = 0.002% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.99, 8.49, 124.44 ppm): 14 chemical-shift based assignments, quality = 0.244, support = 5.9, residual support = 58.7: * O HB2 GLU- 18 - HN GLU- 18 3.51 +/- 0.67 48.301% * 84.7112% (0.25 10.0 6.06 60.84) = 95.513% kept HB2 LYS+ 108 - HN GLU- 107 5.20 +/- 0.74 19.153% * 8.1551% (0.18 1.0 2.66 15.75) = 3.646% kept HG3 PRO 104 - HN GLU- 107 8.93 +/- 1.41 3.902% * 4.7552% (0.12 1.0 2.39 0.58) = 0.433% kept HB VAL 105 - HN GLU- 107 6.25 +/- 0.46 10.432% * 1.5003% (0.07 1.0 1.30 3.54) = 0.365% kept HG2 PRO 86 - HN GLU- 18 15.14 +/- 4.74 5.760% * 0.1336% (0.39 1.0 0.02 0.02) = 0.018% HG3 PRO 104 - HN GLU- 18 17.50 +/- 5.60 2.445% * 0.1775% (0.52 1.0 0.02 0.02) = 0.010% HB VAL 105 - HN GLU- 18 17.92 +/- 5.07 1.905% * 0.1030% (0.30 1.0 0.02 0.02) = 0.005% HB2 LYS+ 108 - HN GLU- 18 21.12 +/- 5.83 0.517% * 0.2739% (0.80 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN GLU- 18 12.53 +/- 2.94 2.734% * 0.0470% (0.14 1.0 0.02 0.02) = 0.003% HG2 GLU- 64 - HN GLU- 18 16.42 +/- 3.36 0.721% * 0.0684% (0.20 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 107 24.27 +/- 8.23 1.162% * 0.0299% (0.09 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 107 19.71 +/- 7.23 1.143% * 0.0153% (0.04 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 20.92 +/- 5.84 0.888% * 0.0190% (0.06 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 19.34 +/- 6.49 0.937% * 0.0105% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.58, 8.49, 124.44 ppm): 20 chemical-shift based assignments, quality = 0.533, support = 5.91, residual support = 49.3: HG LEU 17 - HN GLU- 18 4.21 +/- 0.59 26.613% * 48.3077% (0.61 6.31 60.22) = 58.715% kept * HB3 LEU 17 - HN GLU- 18 4.20 +/- 0.49 26.248% * 18.2429% (0.22 6.55 60.22) = 21.870% kept HB ILE 19 - HN GLU- 18 5.62 +/- 0.91 13.030% * 32.4128% (0.64 4.04 4.26) = 19.289% kept HB3 LYS+ 32 - HN GLU- 18 9.14 +/- 2.89 7.060% * 0.1739% (0.70 0.02 2.90) = 0.056% HB3 LEU 90 - HN GLU- 18 11.37 +/- 6.68 7.063% * 0.0557% (0.22 0.02 0.02) = 0.018% HD3 LYS+ 32 - HN GLU- 18 9.88 +/- 2.61 4.108% * 0.0752% (0.30 0.02 2.90) = 0.014% HG3 LYS+ 60 - HN GLU- 18 16.27 +/- 4.40 1.360% * 0.1674% (0.67 0.02 0.02) = 0.010% HD3 LYS+ 60 - HN GLU- 18 16.32 +/- 4.82 1.209% * 0.1377% (0.55 0.02 0.02) = 0.008% HD3 LYS+ 81 - HN GLU- 18 18.33 +/- 4.02 0.648% * 0.1297% (0.52 0.02 0.02) = 0.004% HG13 ILE 29 - HN GLU- 18 11.81 +/- 2.95 1.779% * 0.0397% (0.16 0.02 0.02) = 0.003% HG LEU 17 - HN GLU- 107 21.31 +/- 6.62 1.704% * 0.0343% (0.14 0.02 0.02) = 0.003% HD3 LYS+ 60 - HN GLU- 107 19.27 +/- 8.00 1.738% * 0.0308% (0.12 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN GLU- 107 20.24 +/- 6.74 1.000% * 0.0389% (0.16 0.02 0.02) = 0.002% HG3 LYS+ 60 - HN GLU- 107 19.02 +/- 7.54 0.946% * 0.0375% (0.15 0.02 0.02) = 0.002% HB3 LEU 90 - HN GLU- 107 25.16 +/- 7.47 1.747% * 0.0125% (0.05 0.02 0.02) = 0.001% HB3 LEU 17 - HN GLU- 107 21.04 +/- 6.47 1.440% * 0.0125% (0.05 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN GLU- 107 20.83 +/- 7.27 0.891% * 0.0169% (0.07 0.02 0.02) = 0.001% HB ILE 19 - HN GLU- 107 20.82 +/- 4.26 0.372% * 0.0360% (0.14 0.02 0.02) = 0.001% HD3 LYS+ 81 - HN GLU- 107 25.86 +/- 8.36 0.337% * 0.0290% (0.12 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 107 18.84 +/- 4.76 0.707% * 0.0089% (0.04 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.34, 8.49, 124.44 ppm): 12 chemical-shift based assignments, quality = 0.746, support = 6.6, residual support = 56.0: * HB2 LEU 17 - HN GLU- 18 3.54 +/- 0.73 43.505% * 77.3352% (0.77 6.93 60.22) = 92.677% kept HG13 ILE 19 - HN GLU- 18 6.64 +/- 0.95 12.181% * 16.6623% (0.39 2.96 4.26) = 5.591% kept QB ALA 91 - HN GLU- 18 8.64 +/- 4.48 14.251% * 2.4983% (0.22 0.78 0.02) = 0.981% kept HG3 LYS+ 20 - HN GLU- 18 8.23 +/- 2.21 8.314% * 3.1211% (0.61 0.35 0.02) = 0.715% kept HG3 ARG+ 22 - HN GLU- 18 13.55 +/- 3.14 9.835% * 0.1037% (0.36 0.02 0.02) = 0.028% QB ALA 91 - HN GLU- 107 20.27 +/- 5.55 7.254% * 0.0144% (0.05 0.02 0.02) = 0.003% HB2 LEU 17 - HN GLU- 107 21.28 +/- 6.46 1.794% * 0.0500% (0.17 0.02 0.02) = 0.002% HG3 LYS+ 81 - HN GLU- 18 18.34 +/- 3.85 0.645% * 0.1037% (0.36 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN GLU- 107 17.92 +/- 4.20 0.518% * 0.0396% (0.14 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN GLU- 107 19.31 +/- 5.19 0.784% * 0.0232% (0.08 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN GLU- 107 25.69 +/- 9.02 0.530% * 0.0232% (0.08 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLU- 107 20.34 +/- 3.71 0.388% * 0.0252% (0.09 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.70, 8.49, 124.44 ppm): 22 chemical-shift based assignments, quality = 0.506, support = 3.0, residual support = 6.34: QG2 VAL 94 - HN GLU- 18 5.73 +/- 3.93 23.444% * 20.8900% (0.49 2.62 10.89) = 35.845% kept QD1 ILE 19 - HN GLU- 18 6.06 +/- 1.06 12.809% * 33.1812% (0.55 3.68 4.26) = 31.108% kept HG12 ILE 19 - HN GLU- 18 6.66 +/- 1.10 12.253% * 26.7761% (0.45 3.60 4.26) = 24.013% kept QG2 ILE 101 - HN GLU- 18 10.34 +/- 3.37 7.685% * 8.4312% (0.70 0.74 1.49) = 4.743% kept QD1 ILE 68 - HN GLU- 18 6.62 +/- 1.77 10.954% * 1.5728% (0.12 0.78 0.73) = 1.261% kept HG LEU 74 - HN GLU- 18 9.77 +/- 3.62 7.922% * 2.1141% (0.36 0.36 0.02) = 1.226% kept HG LEU 67 - HN GLU- 18 10.09 +/- 3.23 3.790% * 4.0193% (0.80 0.31 0.49) = 1.115% kept QG2 ILE 48 - HN GLU- 18 11.37 +/- 3.15 3.434% * 1.2960% (0.61 0.13 0.02) = 0.326% kept QG2 VAL 40 - HN GLU- 18 11.33 +/- 2.68 4.145% * 1.0299% (0.25 0.25 0.25) = 0.312% kept HG2 PRO 59 - HN GLU- 18 18.98 +/- 5.10 1.115% * 0.2629% (0.80 0.02 0.02) = 0.021% QG2 ILE 101 - HN GLU- 107 11.61 +/- 2.57 1.748% * 0.0511% (0.16 0.02 0.02) = 0.007% QG2 ILE 48 - HN GLU- 107 17.25 +/- 5.48 1.372% * 0.0450% (0.14 0.02 0.02) = 0.005% QG1 VAL 62 - HN GLU- 18 14.87 +/- 3.37 1.245% * 0.0406% (0.12 0.02 0.02) = 0.004% HG2 PRO 59 - HN GLU- 107 20.96 +/- 9.25 0.755% * 0.0589% (0.18 0.02 0.02) = 0.003% QD1 ILE 19 - HN GLU- 107 17.27 +/- 3.49 0.944% * 0.0405% (0.12 0.02 0.02) = 0.003% QG2 VAL 94 - HN GLU- 107 19.16 +/- 4.96 1.005% * 0.0357% (0.11 0.02 0.02) = 0.003% HG LEU 67 - HN GLU- 107 20.07 +/- 3.94 0.425% * 0.0588% (0.18 0.02 0.02) = 0.002% QG1 VAL 62 - HN GLU- 107 18.24 +/- 5.88 2.235% * 0.0091% (0.03 0.02 0.02) = 0.001% HG LEU 74 - HN GLU- 107 20.28 +/- 5.83 0.734% * 0.0264% (0.08 0.02 0.02) = 0.001% HG12 ILE 19 - HN GLU- 107 20.18 +/- 3.93 0.435% * 0.0333% (0.10 0.02 0.02) = 0.001% QG2 VAL 40 - HN GLU- 107 18.76 +/- 4.63 0.568% * 0.0182% (0.06 0.02 0.02) = 0.001% QD1 ILE 68 - HN GLU- 107 16.35 +/- 2.95 0.984% * 0.0091% (0.03 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 207 (4.69, 8.96, 124.53 ppm): 12 chemical-shift based assignments, quality = 0.43, support = 0.389, residual support = 0.0668: HA2 GLY 30 - HN LEU 17 8.65 +/- 3.38 20.550% * 24.9475% (0.18 0.59 0.02) = 39.197% kept HA TYR 83 - HN LEU 17 11.70 +/- 4.72 11.356% * 43.1951% (0.55 0.34 0.14) = 37.506% kept HA ASN 89 - HN LEU 17 11.78 +/- 6.32 13.319% * 15.4252% (0.87 0.08 0.02) = 15.708% kept HA2 GLY 30 - HN THR 96 12.81 +/- 3.91 9.369% * 4.0929% (0.04 0.46 0.02) = 2.932% kept HA THR 61 - HN LEU 17 16.82 +/- 4.55 4.029% * 4.2401% (0.90 0.02 0.02) = 1.306% kept HA THR 39 - HN THR 96 14.94 +/- 3.60 4.152% * 3.8528% (0.05 0.35 0.02) = 1.223% kept HA THR 39 - HN LEU 17 12.13 +/- 3.78 12.178% * 1.0596% (0.23 0.02 0.12) = 0.987% kept HA TYR 83 - HN THR 96 13.53 +/- 3.31 9.134% * 0.5398% (0.11 0.02 0.02) = 0.377% kept HA ASN 89 - HN THR 96 13.26 +/- 2.51 4.069% * 0.8589% (0.18 0.02 0.02) = 0.267% kept HA ASP- 36 - HN LEU 17 14.30 +/- 3.50 3.968% * 0.7442% (0.16 0.02 0.02) = 0.226% kept HA THR 61 - HN THR 96 18.51 +/- 5.53 3.156% * 0.8880% (0.19 0.02 0.02) = 0.214% kept HA ASP- 36 - HN THR 96 14.30 +/- 3.75 4.721% * 0.1559% (0.03 0.02 0.02) = 0.056% Distance limit 4.04 A violated in 7 structures by 1.46 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 208 (1.72, 8.96, 124.53 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 0.02, residual support = 0.0813: HB ILE 48 - HN LEU 17 12.68 +/- 4.58 36.738% * 53.1324% (0.85 0.02 0.11) = 65.503% kept HB3 GLU- 50 - HN LEU 17 14.45 +/- 2.99 22.457% * 29.5511% (0.48 0.02 0.02) = 22.269% kept HB ILE 48 - HN THR 96 15.55 +/- 3.61 22.646% * 11.1276% (0.18 0.02 0.02) = 8.456% kept HB3 GLU- 50 - HN THR 96 17.29 +/- 2.84 18.159% * 6.1889% (0.10 0.02 0.02) = 3.771% kept Distance limit 4.12 A violated in 18 structures by 5.98 A, eliminated. Peak unassigned. Peak 209 (8.96, 8.96, 124.53 ppm): 2 diagonal assignments: * HN LEU 17 - HN LEU 17 (0.74) kept HN THR 96 - HN THR 96 (0.13) kept Peak 210 (4.55, 8.96, 124.53 ppm): 8 chemical-shift based assignments, quality = 0.904, support = 5.05, residual support = 65.8: * O HA LEU 17 - HN LEU 17 2.91 +/- 0.02 69.154% * 99.7674% (0.90 10.0 5.05 65.85) = 99.991% kept HA LYS+ 72 - HN LEU 17 9.68 +/- 4.28 8.495% * 0.0308% (0.28 1.0 0.02 0.02) = 0.004% HA LEU 17 - HN THR 96 9.96 +/- 4.11 7.204% * 0.0209% (0.19 1.0 0.02 0.02) = 0.002% HA LYS+ 72 - HN THR 96 7.64 +/- 1.97 13.036% * 0.0064% (0.06 1.0 0.02 0.02) = 0.001% HA THR 79 - HN LEU 17 17.17 +/- 4.15 0.568% * 0.0995% (0.90 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HN LEU 17 17.04 +/- 4.56 0.750% * 0.0447% (0.41 1.0 0.02 0.02) = 0.000% HA THR 79 - HN THR 96 18.13 +/- 3.46 0.431% * 0.0208% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 96 18.23 +/- 3.09 0.360% * 0.0094% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.89, 8.96, 124.53 ppm): 10 chemical-shift based assignments, quality = 0.818, support = 4.31, residual support = 51.9: HG2 GLU- 18 - HN LEU 17 6.07 +/- 1.52 26.566% * 82.8874% (0.89 4.80 60.22) = 85.841% kept HG2 GLU- 18 - HN THR 96 7.64 +/- 4.76 29.548% * 6.9725% (0.19 1.93 1.05) = 8.032% kept HB3 ARG+ 84 - HN LEU 17 12.90 +/- 6.39 16.606% * 8.8656% (0.72 0.63 1.34) = 5.739% kept HB3 GLN 102 - HN LEU 17 14.74 +/- 5.07 10.416% * 0.8878% (0.37 0.12 0.02) = 0.360% kept HD3 LYS+ 63 - HN THR 96 19.85 +/- 5.94 9.958% * 0.0184% (0.05 0.02 0.02) = 0.007% HD3 LYS+ 63 - HN LEU 17 18.85 +/- 5.03 1.995% * 0.0879% (0.23 0.02 0.02) = 0.007% HB3 ARG+ 84 - HN THR 96 14.96 +/- 3.63 2.902% * 0.0591% (0.15 0.02 0.02) = 0.007% HB3 GLU- 54 - HN LEU 17 19.14 +/- 4.45 0.821% * 0.1580% (0.41 0.02 0.02) = 0.005% HB3 GLN 102 - HN THR 96 17.52 +/- 1.97 0.752% * 0.0303% (0.08 0.02 0.02) = 0.001% HB3 GLU- 54 - HN THR 96 22.69 +/- 4.13 0.435% * 0.0331% (0.08 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.14 A, kept. Peak 212 (1.34, 8.96, 124.53 ppm): 12 chemical-shift based assignments, quality = 0.899, support = 6.0, residual support = 64.9: * O HB2 LEU 17 - HN LEU 17 3.37 +/- 0.32 45.334% * 93.5091% (0.90 10.0 6.06 65.85) = 98.599% kept HG13 ILE 19 - HN LEU 17 7.65 +/- 1.83 9.102% * 4.7328% (0.58 1.0 1.56 0.79) = 1.002% kept HG3 LYS+ 20 - HN LEU 17 9.14 +/- 2.47 9.142% * 0.9735% (0.81 1.0 0.23 0.02) = 0.207% kept QB ALA 91 - HN LEU 17 9.00 +/- 4.75 13.307% * 0.5896% (0.37 1.0 0.31 0.89) = 0.182% kept HB2 LEU 17 - HN THR 96 10.59 +/- 4.64 7.602% * 0.0196% (0.19 1.0 0.02 0.02) = 0.003% HG3 ARG+ 22 - HN LEU 17 14.14 +/- 2.82 1.502% * 0.0567% (0.55 1.0 0.02 0.02) = 0.002% HG13 ILE 19 - HN THR 96 7.90 +/- 1.50 4.511% * 0.0127% (0.12 1.0 0.02 3.39) = 0.001% HG3 LYS+ 20 - HN THR 96 10.02 +/- 2.25 2.808% * 0.0176% (0.17 1.0 0.02 0.02) = 0.001% QB ALA 91 - HN THR 96 7.91 +/- 1.43 4.980% * 0.0081% (0.08 1.0 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN LEU 17 17.89 +/- 4.71 0.503% * 0.0567% (0.55 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN THR 96 15.12 +/- 3.00 0.828% * 0.0119% (0.11 1.0 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN THR 96 19.21 +/- 3.51 0.380% * 0.0119% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 213 (0.90, 8.97, 124.53 ppm): 20 chemical-shift based assignments, quality = 0.803, support = 0.554, residual support = 0.192: QD1 LEU 67 - HN LEU 17 9.17 +/- 3.25 7.494% * 29.8415% (0.94 0.74 0.19) = 31.595% kept QG1 VAL 47 - HN LEU 17 10.98 +/- 3.80 8.051% * 21.1406% (0.98 0.51 0.32) = 24.045% kept HG13 ILE 68 - HN LEU 17 7.98 +/- 2.29 9.719% * 13.0697% (0.90 0.34 0.02) = 17.945% kept QD1 LEU 67 - HN THR 96 9.78 +/- 3.55 9.873% * 4.6605% (0.11 0.98 0.48) = 6.500% kept QG2 VAL 47 - HN LEU 17 11.82 +/- 3.49 3.801% * 9.9222% (0.57 0.41 0.32) = 5.328% kept QG1 VAL 40 - HN LEU 17 10.52 +/- 2.99 6.621% * 5.3431% (0.49 0.26 0.02) = 4.997% kept QG2 VAL 87 - HN LEU 17 12.05 +/- 3.79 3.422% * 7.8553% (0.92 0.20 0.02) = 3.797% kept HG13 ILE 68 - HN THR 96 9.66 +/- 2.33 4.947% * 3.6889% (0.11 0.82 0.10) = 2.578% kept QG2 VAL 99 - HN THR 96 8.35 +/- 1.99 9.086% * 1.0618% (0.04 0.68 0.02) = 1.363% kept QG2 VAL 99 - HN LEU 17 10.05 +/- 2.97 6.008% * 1.0219% (0.31 0.08 0.02) = 0.867% kept QG2 VAL 73 - HN LEU 17 9.37 +/- 3.70 9.316% * 0.2910% (0.34 0.02 0.02) = 0.383% kept QG2 VAL 105 - HN LEU 17 15.64 +/- 5.35 1.922% * 0.8454% (0.99 0.02 0.02) = 0.230% kept QG1 VAL 80 - HN LEU 17 13.28 +/- 3.59 2.058% * 0.7399% (0.87 0.02 0.02) = 0.215% kept QG1 VAL 80 - HN THR 96 13.53 +/- 4.27 5.070% * 0.0872% (0.10 0.02 0.02) = 0.062% QG2 VAL 73 - HN THR 96 9.57 +/- 2.09 6.431% * 0.0343% (0.04 0.02 0.02) = 0.031% QG1 VAL 47 - HN THR 96 14.29 +/- 3.07 1.156% * 0.0985% (0.12 0.02 0.02) = 0.016% QG1 VAL 40 - HN THR 96 12.53 +/- 2.74 2.113% * 0.0489% (0.06 0.02 0.02) = 0.015% QG2 VAL 87 - HN THR 96 14.86 +/- 2.29 0.937% * 0.0928% (0.11 0.02 0.02) = 0.012% QG2 VAL 47 - HN THR 96 14.62 +/- 3.64 1.449% * 0.0569% (0.07 0.02 0.02) = 0.012% QG2 VAL 105 - HN THR 96 18.56 +/- 3.44 0.527% * 0.0996% (0.12 0.02 0.02) = 0.007% Distance limit 4.97 A violated in 0 structures by 0.24 A, kept. Peak 214 (1.60, 8.96, 124.53 ppm): 16 chemical-shift based assignments, quality = 0.901, support = 4.35, residual support = 65.0: * O HB3 LEU 17 - HN LEU 17 2.84 +/- 0.49 55.629% * 91.4173% (0.90 10.0 4.39 65.85) = 98.761% kept HD3 LYS+ 32 - HN LEU 17 9.63 +/- 4.03 9.745% * 3.5021% (0.89 1.0 0.78 0.56) = 0.663% kept HB3 LYS+ 32 - HN LEU 17 9.11 +/- 4.15 7.234% * 3.4349% (0.51 1.0 1.33 0.56) = 0.483% kept HB2 LEU 67 - HN LEU 17 10.42 +/- 3.47 3.067% * 1.0179% (0.31 1.0 0.65 0.19) = 0.061% HB2 LEU 67 - HN THR 96 11.67 +/- 3.18 2.301% * 0.3038% (0.06 1.0 0.93 0.48) = 0.014% HB3 LYS+ 32 - HN THR 96 11.43 +/- 4.04 5.522% * 0.1084% (0.11 1.0 0.20 0.02) = 0.012% HB ILE 100 - HN LEU 17 11.19 +/- 2.97 3.466% * 0.0312% (0.31 1.0 0.02 0.02) = 0.002% HD3 LYS+ 32 - HN THR 96 12.16 +/- 3.74 3.353% * 0.0188% (0.19 1.0 0.02 0.02) = 0.001% HG12 ILE 101 - HN LEU 17 12.87 +/- 4.60 1.989% * 0.0312% (0.31 1.0 0.02 0.02) = 0.001% HB3 LEU 17 - HN THR 96 11.12 +/- 4.31 2.466% * 0.0191% (0.19 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN LEU 17 15.80 +/- 4.77 0.790% * 0.0591% (0.58 1.0 0.02 0.02) = 0.001% HG LEU 23 - HN LEU 17 14.96 +/- 3.53 1.224% * 0.0254% (0.25 1.0 0.02 0.02) = 0.001% HG12 ILE 101 - HN THR 96 14.07 +/- 2.65 1.245% * 0.0065% (0.06 1.0 0.02 0.02) = 0.000% HB ILE 100 - HN THR 96 11.91 +/- 2.14 1.209% * 0.0065% (0.06 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN THR 96 17.46 +/- 3.51 0.464% * 0.0124% (0.12 1.0 0.02 0.02) = 0.000% HG LEU 23 - HN THR 96 18.40 +/- 2.18 0.295% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 215 (0.93, 8.58, 124.50 ppm): 14 chemical-shift based assignments, quality = 0.813, support = 4.14, residual support = 14.9: * QG2 VAL 73 - HN VAL 73 2.62 +/- 0.54 49.331% * 73.6993% (0.83 4.31 15.42) = 95.353% kept QG2 VAL 62 - HN VAL 73 14.28 +/- 4.89 5.516% * 10.9077% (0.60 0.88 0.15) = 1.578% kept HG12 ILE 68 - HN VAL 73 8.58 +/- 2.79 10.939% * 4.3438% (0.52 0.40 8.98) = 1.246% kept HG13 ILE 68 - HN VAL 73 8.54 +/- 2.71 8.736% * 4.7081% (0.28 0.83 8.98) = 1.079% kept QD1 LEU 67 - HN VAL 73 8.41 +/- 3.26 5.198% * 4.3332% (0.22 0.95 2.13) = 0.591% kept QD1 LEU 17 - HN VAL 73 9.44 +/- 3.87 6.264% * 0.3877% (0.94 0.02 0.02) = 0.064% QG2 VAL 99 - HN VAL 73 10.27 +/- 3.17 5.114% * 0.3555% (0.86 0.02 0.02) = 0.048% QG1 VAL 105 - HN VAL 73 16.07 +/- 5.06 1.437% * 0.3783% (0.92 0.02 0.02) = 0.014% HG3 LYS+ 63 - HN VAL 73 18.00 +/- 4.78 2.681% * 0.1685% (0.41 0.02 0.02) = 0.012% QG2 ILE 29 - HN VAL 73 11.31 +/- 2.24 0.911% * 0.2156% (0.52 0.02 0.02) = 0.005% HG12 ILE 29 - HN VAL 73 14.15 +/- 3.00 0.577% * 0.2651% (0.64 0.02 0.02) = 0.004% QG2 VAL 105 - HN VAL 73 16.36 +/- 4.96 1.683% * 0.0632% (0.15 0.02 0.02) = 0.003% QG2 VAL 87 - HN VAL 73 12.12 +/- 2.12 0.670% * 0.1022% (0.25 0.02 0.02) = 0.002% QG1 VAL 47 - HN VAL 73 11.66 +/- 2.24 0.944% * 0.0718% (0.17 0.02 0.02) = 0.002% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 216 (4.57, 8.58, 124.50 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 4.33, residual support = 14.8: * O HA LYS+ 72 - HN VAL 73 2.27 +/- 0.10 92.877% * 99.8865% (1.00 10.0 4.33 14.85) = 99.998% kept HA LEU 17 - HN VAL 73 9.65 +/- 4.15 5.888% * 0.0308% (0.31 1.0 0.02 0.02) = 0.002% HA THR 79 - HN VAL 73 11.40 +/- 2.06 1.007% * 0.0341% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HN VAL 73 20.90 +/- 3.88 0.228% * 0.0486% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 217 (8.58, 8.58, 124.50 ppm): 1 diagonal assignment: * HN VAL 73 - HN VAL 73 (0.99) kept Peak 218 (1.95, 8.58, 124.50 ppm): 8 chemical-shift based assignments, quality = 0.89, support = 0.02, residual support = 0.483: HB2 GLU- 75 - HN VAL 73 8.44 +/- 1.19 36.202% * 22.2910% (0.96 0.02 1.02) = 46.158% kept HG3 PRO 31 - HN VAL 73 10.46 +/- 2.93 26.159% * 22.8934% (0.99 0.02 0.02) = 34.255% kept HB3 LYS+ 55 - HN VAL 73 18.53 +/- 3.40 4.941% * 23.0466% (0.99 0.02 0.02) = 6.514% kept HB ILE 29 - HN VAL 73 13.14 +/- 3.02 10.943% * 10.3555% (0.45 0.02 0.02) = 6.482% kept HB3 PRO 35 - HN VAL 73 17.29 +/- 2.93 5.179% * 7.1291% (0.31 0.02 0.02) = 2.112% kept HG3 PRO 104 - HN VAL 73 18.50 +/- 5.81 7.347% * 4.5710% (0.20 0.02 0.02) = 1.921% kept HB2 LEU 23 - HN VAL 73 17.19 +/- 2.63 4.492% * 5.1424% (0.22 0.02 0.02) = 1.321% kept HB3 GLU- 56 - HN VAL 73 19.20 +/- 3.33 4.735% * 4.5710% (0.20 0.02 0.02) = 1.238% kept Distance limit 3.80 A violated in 18 structures by 3.50 A, eliminated. Peak unassigned. Peak 219 (1.82, 8.58, 124.50 ppm): 9 chemical-shift based assignments, quality = 0.968, support = 2.5, residual support = 15.4: * O HB VAL 73 - HN VAL 73 3.34 +/- 0.41 45.452% * 82.0544% (1.00 10.0 2.31 15.42) = 89.604% kept HD3 LYS+ 72 - HN VAL 73 4.96 +/- 1.37 24.290% * 14.6069% (0.86 1.0 4.10 14.85) = 8.524% kept HB3 LYS+ 72 - HN VAL 73 4.21 +/- 0.28 24.886% * 3.1230% (0.17 1.0 4.35 14.85) = 1.867% kept HB2 LYS+ 66 - HN VAL 73 12.84 +/- 3.34 1.624% * 0.0399% (0.48 1.0 0.02 0.02) = 0.002% HB2 PRO 59 - HN VAL 73 17.90 +/- 4.83 0.485% * 0.0685% (0.83 1.0 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN VAL 73 15.46 +/- 3.28 0.949% * 0.0253% (0.31 1.0 0.02 0.02) = 0.001% HB3 PRO 59 - HN VAL 73 18.52 +/- 5.05 0.421% * 0.0531% (0.64 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN VAL 73 23.05 +/- 6.03 0.951% * 0.0162% (0.20 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HN VAL 73 18.97 +/- 6.16 0.942% * 0.0127% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 220 (4.17, 8.58, 124.50 ppm): 3 chemical-shift based assignments, quality = 0.563, support = 4.0, residual support = 15.4: * O HA VAL 73 - HN VAL 73 2.89 +/- 0.04 97.720% * 99.8609% (0.56 10.0 4.00 15.42) = 99.998% kept HA VAL 87 - HN VAL 73 14.66 +/- 2.40 1.041% * 0.0999% (0.56 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN VAL 73 16.58 +/- 3.47 1.240% * 0.0393% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.53, 8.58, 124.50 ppm): 8 chemical-shift based assignments, quality = 0.478, support = 4.29, residual support = 14.8: * HG3 LYS+ 72 - HN VAL 73 3.57 +/- 0.93 49.572% * 53.6959% (0.52 4.19 14.85) = 60.812% kept HB2 LYS+ 72 - HN VAL 73 4.02 +/- 0.58 38.221% * 44.7681% (0.41 4.47 14.85) = 39.091% kept QG2 VAL 80 - HN VAL 73 9.27 +/- 2.24 5.245% * 0.4502% (0.92 0.02 0.02) = 0.054% HG LEU 43 - HN VAL 73 12.15 +/- 3.07 3.038% * 0.4074% (0.83 0.02 0.02) = 0.028% HB3 LEU 23 - HN VAL 73 17.57 +/- 2.95 0.752% * 0.2958% (0.60 0.02 0.02) = 0.005% HD3 LYS+ 108 - HN VAL 73 23.31 +/- 6.03 1.151% * 0.1505% (0.31 0.02 0.02) = 0.004% HG13 ILE 29 - HN VAL 73 14.47 +/- 2.96 1.376% * 0.0965% (0.20 0.02 0.02) = 0.003% QG2 THR 24 - HN VAL 73 17.91 +/- 2.79 0.645% * 0.1356% (0.28 0.02 0.02) = 0.002% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 222 (4.72, 8.58, 124.50 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 0.02, residual support = 0.02: HA PRO 31 - HN VAL 73 11.38 +/- 3.82 37.964% * 34.7220% (0.98 0.02 0.02) = 39.431% kept HA2 GLY 30 - HN VAL 73 12.76 +/- 4.80 31.008% * 33.5092% (0.94 0.02 0.02) = 31.081% kept HA THR 39 - HN VAL 73 14.59 +/- 3.60 31.029% * 31.7688% (0.89 0.02 0.02) = 29.487% kept Distance limit 5.50 A violated in 15 structures by 3.94 A, eliminated. Peak unassigned. Peak 223 (5.99, 8.10, 124.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 224 (10.17, 8.10, 124.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 225 (8.73, 8.74, 124.39 ppm): 1 diagonal assignment: * HN GLU- 56 - HN GLU- 56 (0.87) kept Peak 226 (4.51, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 3.76, residual support = 18.4: * O HA LYS+ 55 - HN GLU- 56 3.10 +/- 0.42 82.968% * 99.7426% (0.98 10.0 3.76 18.38) = 99.985% kept HB THR 46 - HN GLU- 56 11.43 +/- 2.89 6.693% * 0.0997% (0.98 1.0 0.02 0.02) = 0.008% HA SER 77 - HN GLU- 56 18.39 +/- 7.44 4.725% * 0.0699% (0.69 1.0 0.02 0.02) = 0.004% HA LYS+ 78 - HN GLU- 56 19.84 +/- 7.23 4.495% * 0.0495% (0.49 1.0 0.02 0.02) = 0.003% HA ASN 76 - HN GLU- 56 19.21 +/- 5.62 1.119% * 0.0382% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.96, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.645, support = 4.13, residual support = 18.4: * HB3 LYS+ 55 - HN GLU- 56 3.44 +/- 0.59 82.660% * 98.4461% (0.65 4.13 18.38) = 99.905% kept HG3 PRO 104 - HN GLU- 56 16.17 +/- 7.75 6.305% * 0.5346% (0.73 0.02 0.02) = 0.041% HG3 PRO 31 - HN GLU- 56 14.89 +/- 4.20 5.834% * 0.5057% (0.69 0.02 0.02) = 0.036% HB2 GLU- 75 - HN GLU- 56 16.81 +/- 5.35 3.190% * 0.3300% (0.45 0.02 0.02) = 0.013% HB2 LYS+ 108 - HN GLU- 56 19.88 +/- 8.12 2.010% * 0.1836% (0.25 0.02 0.02) = 0.005% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 228 (2.32, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.451, support = 0.872, residual support = 3.6: HG3 GLU- 64 - HN GLU- 56 8.40 +/- 4.62 43.790% * 71.2822% (0.49 0.97 4.31) = 79.767% kept HG3 GLU- 50 - HN GLU- 56 9.74 +/- 3.13 32.513% * 22.7820% (0.28 0.54 0.84) = 18.929% kept HB2 TYR 83 - HN GLU- 56 19.58 +/- 4.65 11.363% * 2.8009% (0.92 0.02 0.02) = 0.813% kept HB3 PRO 86 - HN GLU- 56 21.06 +/- 6.78 6.111% * 2.5344% (0.83 0.02 0.02) = 0.396% kept HB2 PRO 86 - HN GLU- 56 21.15 +/- 7.14 6.222% * 0.6005% (0.20 0.02 0.02) = 0.095% Distance limit 4.64 A violated in 9 structures by 2.06 A, kept. Peak 229 (2.11, 8.74, 124.39 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 2.63, residual support = 10.6: * HG3 GLU- 56 - HN GLU- 56 3.72 +/- 0.69 69.109% * 92.1313% (1.00 2.65 10.64) = 99.274% kept HB VAL 65 - HN GLU- 56 11.54 +/- 3.13 7.117% * 5.2411% (0.73 0.21 0.29) = 0.582% kept HB3 LEU 43 - HN GLU- 56 13.50 +/- 2.71 4.945% * 0.6936% (1.00 0.02 0.02) = 0.053% HB VAL 87 - HN GLU- 56 20.72 +/- 7.96 2.746% * 0.6576% (0.94 0.02 0.02) = 0.028% HB3 GLU- 75 - HN GLU- 56 16.54 +/- 4.68 1.866% * 0.6688% (0.96 0.02 0.02) = 0.019% HB VAL 47 - HN GLU- 56 11.50 +/- 3.59 6.501% * 0.1733% (0.25 0.02 0.02) = 0.018% HB2 LEU 43 - HN GLU- 56 13.42 +/- 2.69 3.524% * 0.2609% (0.37 0.02 0.02) = 0.014% HB2 ASP- 28 - HN GLU- 56 15.11 +/- 3.58 4.193% * 0.1733% (0.25 0.02 0.02) = 0.011% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 230 (4.25, 8.74, 124.39 ppm): 13 chemical-shift based assignments, quality = 0.986, support = 3.13, residual support = 10.6: * O HA GLU- 56 - HN GLU- 56 2.48 +/- 0.26 55.332% * 95.9907% (0.99 10.0 3.13 10.64) = 99.443% kept HA GLU- 54 - HN GLU- 56 5.61 +/- 1.15 8.195% * 3.4277% (0.37 1.0 1.89 0.97) = 0.526% kept HA PRO 52 - HN GLU- 56 7.08 +/- 2.41 14.946% * 0.0434% (0.45 1.0 0.02 0.02) = 0.012% HD3 PRO 59 - HN GLU- 56 6.41 +/- 1.86 10.821% * 0.0434% (0.45 1.0 0.02 0.02) = 0.009% HA PRO 59 - HN GLU- 56 7.62 +/- 1.45 3.026% * 0.0809% (0.83 1.0 0.02 0.02) = 0.005% HA SER 49 - HN GLU- 56 9.46 +/- 4.21 4.684% * 0.0299% (0.31 1.0 0.02 0.45) = 0.003% HA VAL 65 - HN GLU- 56 11.09 +/- 2.93 1.325% * 0.0510% (0.53 1.0 0.02 0.29) = 0.001% HA GLU- 75 - HN GLU- 56 17.24 +/- 4.84 0.486% * 0.0840% (0.87 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 56 20.66 +/- 7.94 0.313% * 0.0840% (0.87 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 56 19.50 +/- 5.17 0.247% * 0.0548% (0.57 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 56 19.07 +/- 5.85 0.275% * 0.0434% (0.45 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 56 21.77 +/- 4.76 0.146% * 0.0398% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 56 18.40 +/- 3.10 0.205% * 0.0269% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.59 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 = 0.986, support = 3.59, residual support = 18.3: * T HN LYS+ 55 - HN GLU- 56 3.67 +/- 0.95 75.818% * 95.7218% (0.99 10.00 3.62 18.38) = 99.316% kept T HN LYS+ 63 - HN GLU- 56 10.42 +/- 3.41 11.987% * 4.1224% (0.41 10.00 0.21 0.02) = 0.676% kept HN ALA 93 - HN GLU- 56 22.69 +/- 5.17 3.051% * 0.0866% (0.90 1.00 0.02 0.02) = 0.004% HN THR 46 - HN GLU- 56 11.08 +/- 2.43 7.363% * 0.0329% (0.34 1.00 0.02 0.02) = 0.003% HN VAL 87 - HN GLU- 56 20.21 +/- 6.96 1.781% * 0.0362% (0.37 1.00 0.02 0.02) = 0.001% Distance limit 5.47 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 = 0.725, support = 3.34, residual support = 18.3: * HB2 LYS+ 55 - HN GLU- 56 2.86 +/- 1.05 80.922% * 98.0100% (0.73 3.35 18.38) = 99.826% kept QB ALA 103 - HN GLU- 56 13.61 +/- 6.02 11.464% * 0.7630% (0.94 0.02 0.02) = 0.110% kept QG2 THR 46 - HN GLU- 56 9.70 +/- 2.42 6.342% * 0.7446% (0.92 0.02 0.02) = 0.059% HB3 LEU 74 - HN GLU- 56 17.32 +/- 3.35 0.842% * 0.3027% (0.37 0.02 0.02) = 0.003% HG2 LYS+ 81 - HN GLU- 56 22.97 +/- 5.15 0.430% * 0.1796% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 233 (1.54, 7.73, 124.20 ppm): 11 chemical-shift based assignments, quality = 0.228, support = 0.7, residual support = 7.58: * HG LEU 43 - HN ALA 42 3.85 +/- 0.88 53.062% * 30.9300% (0.17 0.81 10.02) = 75.625% kept HD3 LYS+ 60 - HN ALA 42 14.66 +/- 5.17 11.652% * 33.3538% (0.34 0.45 0.02) = 17.908% kept HG3 LYS+ 60 - HN ALA 42 14.47 +/- 4.38 4.186% * 13.3252% (0.22 0.27 0.02) = 2.570% kept HB3 LEU 90 - HN ALA 42 16.47 +/- 4.98 10.552% * 3.3341% (0.76 0.02 0.02) = 1.621% kept HG13 ILE 29 - HN ALA 42 11.25 +/- 2.50 2.933% * 3.7844% (0.87 0.02 0.02) = 0.511% kept HB3 LEU 23 - HN ALA 42 12.92 +/- 3.28 2.256% * 4.2104% (0.96 0.02 0.02) = 0.438% kept QG2 THR 24 - HN ALA 42 13.88 +/- 3.32 2.130% * 4.1270% (0.94 0.02 0.02) = 0.405% kept QG2 VAL 80 - HN ALA 42 15.71 +/- 3.51 2.277% * 2.9968% (0.69 0.02 0.02) = 0.314% kept HB ILE 19 - HN ALA 42 9.70 +/- 1.97 6.094% * 1.0879% (0.25 0.02 0.02) = 0.305% kept HG LEU 17 - HN ALA 42 12.90 +/- 3.02 3.345% * 1.2130% (0.28 0.02 0.02) = 0.187% kept HD3 LYS+ 81 - HN ALA 42 19.63 +/- 5.29 1.513% * 1.6374% (0.37 0.02 0.02) = 0.114% kept Distance limit 3.63 A violated in 1 structures by 0.29 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): 3 chemical-shift based assignments, quality = 0.998, support = 1.6, residual support = 7.41: * HB3 SER 41 - HN ALA 42 3.13 +/- 0.33 92.511% * 98.1314% (1.00 1.60 7.41) = 99.904% kept HA GLU- 45 - HN ALA 42 7.83 +/- 0.79 6.717% * 1.2235% (1.00 0.02 4.36) = 0.090% HA2 GLY 92 - HN ALA 42 18.68 +/- 3.43 0.772% * 0.6451% (0.53 0.02 0.02) = 0.005% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.22, 7.73, 124.20 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 3.31, residual support = 5.82: * O HA ALA 42 - HN ALA 42 2.87 +/- 0.05 86.323% * 99.5530% (1.00 10.0 3.31 5.82) = 99.992% kept HA GLU- 18 - HN ALA 42 12.63 +/- 2.54 1.751% * 0.0832% (0.83 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN ALA 42 13.01 +/- 2.36 1.322% * 0.0987% (0.99 1.0 0.02 0.02) = 0.002% HA SER 49 - HN ALA 42 12.80 +/- 2.49 1.560% * 0.0797% (0.80 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN ALA 42 15.21 +/- 5.08 5.550% * 0.0197% (0.20 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN ALA 42 16.48 +/- 3.81 1.231% * 0.0723% (0.73 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN ALA 42 17.45 +/- 3.97 1.019% * 0.0409% (0.41 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 42 17.07 +/- 4.09 1.021% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 42 23.25 +/- 4.38 0.223% * 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 237 (8.16, 7.73, 124.20 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 2.29, residual support = 7.41: * T HN SER 41 - HN ALA 42 2.41 +/- 0.28 95.160% * 99.9177% (1.00 10.00 2.29 7.41) = 99.999% kept HN ALA 33 - HN ALA 42 11.56 +/- 3.06 4.036% * 0.0175% (0.17 1.00 0.02 0.02) = 0.001% HN SER 77 - HN ALA 42 15.78 +/- 4.66 0.804% * 0.0648% (0.65 1.00 0.02 0.02) = 0.001% Distance limit 4.40 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 = 0.378, support = 2.9, residual support = 5.6: O QB ALA 42 - HN ALA 42 2.14 +/- 0.09 58.095% * 66.4050% (0.28 10.0 3.02 5.82) = 83.363% kept * QG2 THR 39 - HN ALA 42 3.44 +/- 1.20 27.244% * 25.7823% (0.94 1.0 2.28 4.74) = 15.179% kept QG2 THR 38 - HN ALA 42 5.28 +/- 1.33 9.923% * 6.7513% (0.22 1.0 2.54 2.05) = 1.448% kept HG2 LYS+ 78 - HN ALA 42 17.32 +/- 6.43 0.706% * 0.1912% (0.80 1.0 0.02 0.02) = 0.003% HB2 LYS+ 20 - HN ALA 42 11.82 +/- 1.85 0.419% * 0.2341% (0.98 1.0 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN ALA 42 11.98 +/- 1.87 0.404% * 0.1825% (0.76 1.0 0.02 0.02) = 0.002% HD3 LYS+ 20 - HN ALA 42 13.30 +/- 2.19 0.323% * 0.1825% (0.76 1.0 0.02 0.02) = 0.001% QB ALA 37 - HN ALA 42 8.57 +/- 0.78 0.974% * 0.0532% (0.22 1.0 0.02 0.02) = 0.001% HG13 ILE 19 - HN ALA 42 9.12 +/- 1.20 0.933% * 0.0418% (0.17 1.0 0.02 0.02) = 0.001% QB ALA 91 - HN ALA 42 13.34 +/- 2.95 0.442% * 0.0815% (0.34 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN ALA 42 13.75 +/- 2.76 0.406% * 0.0473% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ALA 42 19.89 +/- 4.83 0.131% * 0.0473% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 239 (7.97, 7.73, 124.20 ppm): 2 chemical-shift based assignments, quality = 0.8, support = 3.52, residual support = 10.0: * T HN LEU 43 - HN ALA 42 2.51 +/- 0.19 98.589% * 99.9440% (0.80 10.00 3.52 10.02) = 99.999% kept HN LYS+ 72 - HN ALA 42 12.00 +/- 2.46 1.411% * 0.0560% (0.45 1.00 0.02 0.02) = 0.001% Distance limit 4.38 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 = 2.2, residual support = 4.74: * T HN THR 39 - HN ALA 42 4.72 +/- 0.62 79.052% * 99.7519% (0.99 10.00 2.20 4.74) = 99.981% kept HN VAL 73 - HN ALA 42 13.73 +/- 3.37 7.492% * 0.0986% (0.98 1.00 0.02 0.02) = 0.009% HN LYS+ 20 - HN ALA 42 10.74 +/- 1.87 10.879% * 0.0490% (0.49 1.00 0.02 0.02) = 0.007% HN VAL 80 - HN ALA 42 18.53 +/- 4.24 2.578% * 0.1004% (1.00 1.00 0.02 0.02) = 0.003% Distance limit 5.35 A violated in 0 structures by 0.05 A, kept. Peak 241 (8.45, 8.47, 124.23 ppm): 2 diagonal assignments: * HN GLU- 107 - HN GLU- 107 (0.80) kept HN GLU- 18 - HN GLU- 18 (0.07) kept Peak 242 (4.29, 8.47, 124.23 ppm): 22 chemical-shift based assignments, quality = 0.94, support = 2.05, residual support = 6.18: * O HA THR 106 - HN GLU- 107 2.19 +/- 0.06 74.639% * 96.5020% (0.94 10.0 2.05 6.19) = 99.846% kept HA LEU 90 - HN GLU- 18 10.81 +/- 6.54 3.711% * 2.7785% (0.37 1.0 1.45 0.02) = 0.143% kept HA PRO 104 - HN GLU- 107 7.36 +/- 0.90 2.442% * 0.0780% (0.76 1.0 0.02 0.58) = 0.003% HA PRO 52 - HN GLU- 107 19.29 +/- 7.58 2.174% * 0.0497% (0.48 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN GLU- 18 17.31 +/- 5.08 2.671% * 0.0294% (0.29 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN GLU- 107 24.98 +/- 7.14 0.711% * 0.1018% (0.99 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN GLU- 18 11.00 +/- 5.63 3.291% * 0.0202% (0.20 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN GLU- 107 24.77 +/- 6.68 0.756% * 0.0537% (0.52 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN GLU- 107 19.65 +/- 9.30 0.730% * 0.0497% (0.48 1.0 0.02 0.02) = 0.001% HA SER 85 - HN GLU- 18 12.90 +/- 3.90 1.638% * 0.0187% (0.18 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 18 10.17 +/- 2.83 1.748% * 0.0172% (0.17 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 107 22.75 +/- 7.20 0.502% * 0.0497% (0.48 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 107 20.38 +/- 5.13 0.492% * 0.0419% (0.41 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 107 22.34 +/- 7.07 0.456% * 0.0383% (0.37 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 107 18.35 +/- 4.75 0.345% * 0.0457% (0.45 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 18 20.58 +/- 5.19 0.419% * 0.0364% (0.35 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 18 13.87 +/- 3.24 0.750% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 18 12.94 +/- 3.55 0.677% * 0.0144% (0.14 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 18 18.46 +/- 4.49 0.497% * 0.0187% (0.18 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 18 18.83 +/- 4.90 0.330% * 0.0187% (0.18 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 12.90 +/- 3.02 0.772% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 19.77 +/- 6.65 0.249% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.88, 8.47, 124.23 ppm): 10 chemical-shift based assignments, quality = 0.335, support = 6.93, residual support = 60.6: HG2 GLU- 18 - HN GLU- 18 3.91 +/- 0.69 59.517% * 95.8313% (0.34 6.96 60.84) = 99.532% kept HB3 GLN 102 - HN GLU- 18 13.84 +/- 4.58 11.592% * 1.6550% (0.10 0.39 0.90) = 0.335% kept HB3 ARG+ 84 - HN GLU- 107 22.77 +/- 7.35 2.374% * 0.7526% (0.92 0.02 0.02) = 0.031% HB3 GLN 102 - HN GLU- 107 11.54 +/- 2.79 7.706% * 0.2267% (0.28 0.02 0.02) = 0.030% HB3 ARG+ 84 - HN GLU- 18 13.87 +/- 4.52 5.858% * 0.2835% (0.35 0.02 0.02) = 0.029% HB3 GLU- 54 - HN GLU- 107 20.52 +/- 7.86 4.585% * 0.2516% (0.31 0.02 0.02) = 0.020% HG2 GLU- 18 - HN GLU- 107 20.71 +/- 6.55 1.054% * 0.7312% (0.89 0.02 0.02) = 0.013% HD3 LYS+ 63 - HN GLU- 18 18.43 +/- 4.89 4.953% * 0.0474% (0.06 0.02 0.02) = 0.004% HD3 LYS+ 63 - HN GLU- 107 21.13 +/- 7.87 1.534% * 0.1258% (0.15 0.02 0.02) = 0.003% HB3 GLU- 54 - HN GLU- 18 19.04 +/- 4.17 0.826% * 0.0948% (0.12 0.02 0.02) = 0.001% Distance limit 4.33 A violated in 0 structures by 0.08 A, kept. Peak 244 (4.81, 8.47, 124.23 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 2.84, residual support = 15.4: * O HA GLU- 107 - HN GLU- 107 2.75 +/- 0.14 95.574% * 99.8523% (1.00 10.0 2.84 15.36) = 99.998% kept HA MET 97 - HN GLU- 18 8.90 +/- 2.37 3.695% * 0.0301% (0.30 1.0 0.02 3.31) = 0.001% HA MET 97 - HN GLU- 107 22.13 +/- 4.40 0.325% * 0.0800% (0.80 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 18 21.63 +/- 5.62 0.405% * 0.0376% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.22, 8.47, 124.23 ppm): 16 chemical-shift based assignments, quality = 0.759, support = 4.13, residual support = 32.5: * HG3 GLU- 107 - HN GLU- 107 4.04 +/- 0.78 37.403% * 56.6988% (1.00 3.08 15.36) = 62.005% kept HG3 GLU- 18 - HN GLU- 18 4.30 +/- 0.52 31.783% * 40.6550% (0.37 5.88 60.84) = 37.779% kept HB3 PRO 52 - HN GLU- 107 19.46 +/- 8.10 10.955% * 0.3193% (0.86 0.02 0.02) = 0.102% kept HA1 GLY 58 - HN GLU- 107 19.26 +/-10.38 5.487% * 0.2813% (0.76 0.02 0.02) = 0.045% HB2 GLU- 50 - HN GLU- 107 19.02 +/- 6.08 1.210% * 0.3672% (0.99 0.02 0.02) = 0.013% HG3 GLU- 54 - HN GLU- 107 20.18 +/- 8.08 1.393% * 0.2232% (0.60 0.02 0.02) = 0.009% HB2 GLU- 50 - HN GLU- 18 14.30 +/- 3.16 1.978% * 0.1383% (0.37 0.02 0.02) = 0.008% HG3 GLU- 75 - HN GLU- 107 19.71 +/- 7.08 1.137% * 0.2381% (0.64 0.02 0.02) = 0.008% HG3 GLU- 18 - HN GLU- 107 20.90 +/- 6.59 0.646% * 0.3672% (0.99 0.02 0.02) = 0.007% HB3 PRO 52 - HN GLU- 18 20.21 +/- 4.92 1.711% * 0.1203% (0.33 0.02 0.02) = 0.006% HG2 GLU- 56 - HN GLU- 107 18.39 +/- 7.54 1.502% * 0.1255% (0.34 0.02 0.02) = 0.006% HG3 GLU- 75 - HN GLU- 18 13.33 +/- 2.89 1.648% * 0.0897% (0.24 0.02 0.02) = 0.004% HA1 GLY 58 - HN GLU- 18 19.94 +/- 4.62 0.803% * 0.1060% (0.29 0.02 0.02) = 0.002% HG3 GLU- 107 - HN GLU- 18 20.91 +/- 6.24 0.511% * 0.1387% (0.37 0.02 0.02) = 0.002% HG3 GLU- 54 - HN GLU- 18 19.33 +/- 4.68 0.829% * 0.0841% (0.23 0.02 0.02) = 0.002% HG2 GLU- 56 - HN GLU- 18 17.61 +/- 4.31 1.006% * 0.0473% (0.13 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.68, 8.47, 124.23 ppm): 8 chemical-shift based assignments, quality = 0.611, support = 0.02, residual support = 0.02: HA ASN 89 - HN GLU- 18 12.40 +/- 5.45 22.603% * 8.7110% (0.37 0.02 0.02) = 18.943% kept HA THR 61 - HN GLU- 107 20.12 +/- 6.63 8.898% * 22.0688% (0.94 0.02 0.02) = 18.893% kept HA TYR 83 - HN GLU- 107 21.90 +/- 7.56 9.304% * 19.4865% (0.83 0.02 0.02) = 17.442% kept HA TYR 83 - HN GLU- 18 12.33 +/- 3.31 17.497% * 7.3410% (0.31 0.02 0.02) = 12.357% kept HA ASN 89 - HN GLU- 107 25.10 +/- 6.87 5.400% * 23.1231% (0.99 0.02 0.02) = 12.012% kept HA THR 61 - HN GLU- 18 16.45 +/- 3.93 12.646% * 8.3138% (0.35 0.02 0.02) = 10.115% kept HA ASP- 36 - HN GLU- 107 25.29 +/- 6.50 7.159% * 7.9579% (0.34 0.02 0.02) = 5.481% kept HA ASP- 36 - HN GLU- 18 13.75 +/- 3.27 16.493% * 2.9979% (0.13 0.02 0.02) = 4.757% kept Distance limit 4.92 A violated in 17 structures by 3.17 A, eliminated. Peak unassigned. Peak 247 (2.03, 8.47, 124.23 ppm): 24 chemical-shift based assignments, quality = 0.892, support = 3.19, residual support = 20.2: * O HB3 GLU- 107 - HN GLU- 107 3.47 +/- 0.36 32.662% * 84.7524% (1.00 10.0 2.85 15.36) = 87.888% kept O HB2 GLU- 18 - HN GLU- 18 3.51 +/- 0.67 31.840% * 10.8909% (0.13 10.0 6.06 60.84) = 11.009% kept HB3 PRO 31 - HN GLU- 18 7.00 +/- 2.51 12.147% * 2.0977% (0.30 1.0 1.64 1.97) = 0.809% kept HB VAL 105 - HN GLU- 107 6.25 +/- 0.46 5.745% * 1.5320% (0.28 1.0 1.30 3.54) = 0.279% kept HG3 PRO 86 - HN GLU- 18 15.17 +/- 4.59 2.657% * 0.0256% (0.30 1.0 0.02 0.02) = 0.002% HB3 GLU- 45 - HN GLU- 18 12.81 +/- 3.16 1.100% * 0.0308% (0.36 1.0 0.02 0.02) = 0.001% HB VAL 62 - HN GLU- 107 21.58 +/- 6.80 0.413% * 0.0679% (0.80 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 107 19.71 +/- 7.23 0.786% * 0.0348% (0.41 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 107 20.61 +/- 5.08 0.333% * 0.0818% (0.96 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 18 12.53 +/- 2.94 1.532% * 0.0175% (0.21 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 18 15.14 +/- 4.74 3.995% * 0.0063% (0.07 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 107 24.40 +/- 8.19 0.345% * 0.0679% (0.80 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 107 19.24 +/- 4.72 0.327% * 0.0679% (0.80 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN GLU- 18 14.11 +/- 2.95 0.855% * 0.0256% (0.30 1.0 0.02 0.11) = 0.001% HB3 GLU- 75 - HN GLU- 107 19.34 +/- 6.49 0.445% * 0.0465% (0.55 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN GLU- 107 20.94 +/- 4.96 0.293% * 0.0679% (0.80 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN GLU- 107 20.92 +/- 5.84 0.522% * 0.0289% (0.34 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 18 13.03 +/- 2.94 0.881% * 0.0168% (0.20 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 107 20.58 +/- 4.92 0.318% * 0.0446% (0.52 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 18 20.61 +/- 5.53 0.357% * 0.0319% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 18 17.36 +/- 4.42 0.440% * 0.0256% (0.30 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 18 17.92 +/- 5.07 1.115% * 0.0089% (0.10 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 24.27 +/- 8.23 0.440% * 0.0168% (0.20 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 18 16.42 +/- 3.36 0.453% * 0.0131% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 248 (8.16, 8.47, 124.23 ppm): 4 chemical-shift based assignments, quality = 0.604, support = 0.02, residual support = 0.02: HN SER 77 - HN GLU- 107 20.27 +/- 7.66 18.143% * 32.6585% (0.80 0.02 0.02) = 29.883% kept HN SER 41 - HN GLU- 18 13.17 +/- 2.89 38.700% * 15.0605% (0.37 0.02 0.02) = 29.396% kept HN SER 77 - HN GLU- 18 14.50 +/- 2.93 33.169% * 12.3031% (0.30 0.02 0.02) = 20.582% kept HN SER 41 - HN GLU- 107 22.69 +/- 4.07 9.988% * 39.9779% (0.98 0.02 0.02) = 20.139% kept Distance limit 5.01 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 249 (8.21, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 250 (2.05, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 251 (4.21, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 252 (1.35, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 253 (1.52, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 254 (4.73, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 255 (1.66, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (4.24, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 257 (1.76, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 258 (3.05, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 259 (0.84, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.53, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 261 (8.29, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 262 (4.58, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 263 (4.74, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 264 (1.79, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 265 (4.23, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 266 (8.03, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 267 (1.36, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 268 (9.07, 8.43, 123.73 ppm): 2 chemical-shift based assignments, quality = 0.984, support = 4.63, residual support = 32.2: T HN GLU- 54 - HN ARG+ 53 2.72 +/- 0.30 98.818% * 99.9047% (0.98 10.00 4.63 32.15) = 99.999% kept HN LYS+ 66 - HN ARG+ 53 13.43 +/- 2.54 1.182% * 0.0953% (0.94 1.00 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 269 (8.43, 8.43, 123.73 ppm): 1 diagonal assignment: HN ARG+ 53 - HN ARG+ 53 (0.96) kept Peak 270 (1.77, 8.43, 123.73 ppm): 8 chemical-shift based assignments, quality = 0.984, support = 3.54, residual support = 15.5: * O HB3 ARG+ 53 - HN ARG+ 53 2.72 +/- 0.53 87.102% * 99.6496% (0.98 10.0 3.54 15.49) = 99.994% kept HB3 LYS+ 63 - HN ARG+ 53 13.00 +/- 4.85 2.705% * 0.0489% (0.48 1.0 0.02 0.02) = 0.002% HG2 PRO 31 - HN ARG+ 53 14.87 +/- 2.90 1.991% * 0.0650% (0.64 1.0 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN ARG+ 53 11.86 +/- 3.07 4.168% * 0.0176% (0.17 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN ARG+ 53 20.08 +/- 7.73 2.468% * 0.0280% (0.28 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN ARG+ 53 19.09 +/- 3.68 0.784% * 0.0569% (0.56 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN ARG+ 53 20.15 +/- 4.59 0.429% * 0.0730% (0.72 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN ARG+ 53 21.18 +/- 3.79 0.353% * 0.0610% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 271 (2.23, 8.43, 123.73 ppm): 9 chemical-shift based assignments, quality = 0.975, support = 2.58, residual support = 6.9: * O HB3 PRO 52 - HN ARG+ 53 3.92 +/- 0.95 39.425% * 91.5993% (0.99 10.0 2.60 6.54) = 96.383% kept HG3 GLU- 54 - HN ARG+ 53 5.82 +/- 0.94 17.691% * 3.9180% (0.31 1.0 2.77 32.15) = 1.850% kept HG2 GLU- 56 - HN ARG+ 53 7.61 +/- 2.87 15.792% * 3.7453% (0.64 1.0 1.26 0.16) = 1.579% kept HB2 GLU- 50 - HN ARG+ 53 7.32 +/- 1.77 15.214% * 0.4247% (0.83 1.0 0.11 1.41) = 0.172% kept HA1 GLY 58 - HN ARG+ 53 10.72 +/- 2.43 8.187% * 0.0411% (0.45 1.0 0.02 0.02) = 0.009% HG3 GLU- 107 - HN ARG+ 53 20.06 +/- 7.05 2.076% * 0.0795% (0.86 1.0 0.02 0.02) = 0.004% HG3 GLU- 75 - HN ARG+ 53 18.32 +/- 4.07 0.759% * 0.0846% (0.92 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HN ARG+ 53 19.74 +/- 3.15 0.420% * 0.0821% (0.89 1.0 0.02 0.02) = 0.001% HB VAL 80 - HN ARG+ 53 22.44 +/- 4.48 0.435% * 0.0255% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.70, 8.34, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.162, support = 0.02, residual support = 0.33: HB ILE 48 - HN ASN 76 12.82 +/- 4.57 35.501% * 40.4341% (0.19 0.02 0.02) = 45.315% kept HB3 LYS+ 81 - HN ASN 76 10.64 +/- 1.44 45.180% * 22.4886% (0.11 0.02 0.99) = 32.074% kept HD3 LYS+ 55 - HN ASN 76 17.54 +/- 5.21 19.318% * 37.0774% (0.18 0.02 0.02) = 22.611% kept Distance limit 4.87 A violated in 19 structures by 4.30 A, eliminated. Peak unassigned. Peak 273 (8.29, 8.34, 123.66 ppm): 1 diagonal assignment: * HN ASN 76 - HN ASN 76 (0.07) kept Peak 274 (4.42, 8.24, 123.72 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.95, residual support = 7.17: * O HA LYS+ 66 - HN LEU 67 2.25 +/- 0.13 99.247% * 99.8482% (0.97 10.0 2.95 7.17) = 99.999% kept HA THR 24 - HN LEU 67 16.07 +/- 2.56 0.394% * 0.1014% (0.98 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LEU 67 16.64 +/- 2.64 0.359% * 0.0504% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 275 (1.17, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.857, support = 3.66, residual support = 23.4: * HB3 LYS+ 66 - HN LEU 67 3.79 +/- 0.47 51.934% * 39.6147% (1.00 2.39 7.17) = 59.351% kept HB ILE 68 - HN LEU 67 5.53 +/- 0.97 23.548% * 59.5054% (0.65 5.54 47.29) = 40.423% kept HB2 LEU 74 - HN LEU 67 7.80 +/- 3.88 20.837% * 0.3313% (1.00 0.02 25.43) = 0.199% kept HG3 PRO 59 - HN LEU 67 12.66 +/- 2.73 2.825% * 0.2281% (0.69 0.02 0.02) = 0.019% QG2 THR 106 - HN LEU 67 17.35 +/- 2.98 0.856% * 0.3204% (0.97 0.02 0.02) = 0.008% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.46, 8.24, 123.72 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.62, residual support = 51.0: * O HB3 LEU 67 - HN LEU 67 3.39 +/- 0.51 87.933% * 99.9098% (0.98 10.0 4.62 51.03) = 99.995% kept QB ALA 70 - HN LEU 67 9.02 +/- 1.26 6.239% * 0.0496% (0.49 1.0 0.02 0.02) = 0.004% HB3 LYS+ 60 - HN LEU 67 10.51 +/- 2.04 4.368% * 0.0179% (0.18 1.0 0.02 0.02) = 0.001% HG LEU 90 - HN LEU 67 15.86 +/- 3.00 1.461% * 0.0227% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.76, 8.24, 123.72 ppm): 4 chemical-shift based assignments, quality = 0.481, support = 2.99, residual support = 16.2: * HG3 LYS+ 66 - HN LEU 67 4.36 +/- 0.63 46.185% * 47.9980% (0.53 2.95 7.17) = 67.188% kept QD1 ILE 68 - HN LEU 67 5.56 +/- 1.50 28.122% * 27.9045% (0.22 4.05 47.29) = 23.784% kept HG12 ILE 100 - HN LEU 67 9.44 +/- 4.24 19.511% * 11.1719% (0.76 0.47 1.06) = 6.607% kept HG3 LYS+ 44 - HN LEU 67 10.95 +/- 2.28 6.181% * 12.9256% (0.98 0.43 1.50) = 2.422% kept Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 278 (0.90, 8.24, 123.72 ppm): 10 chemical-shift based assignments, quality = 0.994, support = 4.87, residual support = 49.7: * QD1 LEU 67 - HN LEU 67 3.51 +/- 1.08 40.980% * 54.9423% (1.00 5.19 51.03) = 79.611% kept HG13 ILE 68 - HN LEU 67 6.48 +/- 1.18 13.280% * 40.7035% (1.00 3.84 47.29) = 19.114% kept QG1 VAL 47 - HN LEU 67 8.69 +/- 3.56 11.582% * 1.8628% (0.98 0.18 0.02) = 0.763% kept QG2 VAL 47 - HN LEU 67 9.43 +/- 3.30 6.757% * 1.6459% (0.34 0.45 0.02) = 0.393% kept QG2 VAL 99 - HN LEU 67 8.94 +/- 3.54 9.662% * 0.1117% (0.53 0.02 0.02) = 0.038% QG2 VAL 73 - HN LEU 67 9.00 +/- 3.09 6.843% * 0.1202% (0.57 0.02 2.13) = 0.029% QG1 VAL 80 - HN LEU 67 11.33 +/- 3.52 3.680% * 0.1374% (0.65 0.02 0.02) = 0.018% QG2 VAL 87 - HN LEU 67 13.85 +/- 3.34 2.231% * 0.2123% (1.00 0.02 0.02) = 0.017% QG2 VAL 105 - HN LEU 67 14.50 +/- 3.38 1.346% * 0.2049% (0.97 0.02 0.02) = 0.010% QG1 VAL 40 - HN LEU 67 10.09 +/- 2.05 3.639% * 0.0590% (0.28 0.02 0.02) = 0.008% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.07, 8.24, 123.72 ppm): 2 chemical-shift based assignments, quality = 0.67, support = 0.02, residual support = 0.02: QG2 THR 95 - HN LEU 67 10.75 +/- 2.45 59.285% * 75.3989% (0.76 0.02 0.02) = 81.694% kept QG2 THR 79 - HN LEU 67 13.75 +/- 4.07 40.715% * 24.6011% (0.25 0.02 0.02) = 18.306% kept Distance limit 5.09 A violated in 20 structures by 4.32 A, eliminated. Peak unassigned. Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.94, residual support = 51.0: * O HA LEU 67 - HN LEU 67 2.89 +/- 0.04 100.000% *100.0000% (1.00 10.0 4.94 51.03) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 281 (2.03, 8.24, 123.72 ppm): 12 chemical-shift based assignments, quality = 0.738, support = 0.912, residual support = 0.553: HB VAL 62 - HN LEU 67 10.93 +/- 3.80 12.620% * 36.2554% (0.57 1.43 0.46) = 45.004% kept HB3 PRO 31 - HN LEU 67 8.78 +/- 2.12 11.615% * 19.7737% (0.97 0.46 0.02) = 22.590% kept * HB2 LYS+ 44 - HN LEU 67 10.66 +/- 2.06 6.506% * 30.0917% (0.97 0.70 1.50) = 19.257% kept HB2 GLU- 45 - HN LEU 67 9.45 +/- 3.15 10.694% * 5.6218% (0.31 0.41 0.46) = 5.913% kept HB3 GLU- 45 - HN LEU 67 9.21 +/- 2.93 10.883% * 4.6351% (0.99 0.10 0.46) = 4.961% kept HB3 GLU- 75 - HN LEU 67 8.96 +/- 4.89 18.859% * 0.4352% (0.49 0.02 0.29) = 0.807% kept HG2 GLU- 64 - HN LEU 67 8.73 +/- 1.18 10.616% * 0.5784% (0.65 0.02 0.02) = 0.604% kept HB2 GLU- 18 - HN LEU 67 10.86 +/- 2.58 9.263% * 0.5062% (0.57 0.02 0.49) = 0.461% kept HG3 PRO 86 - HN LEU 67 16.01 +/- 4.23 2.725% * 0.5062% (0.57 0.02 0.02) = 0.136% kept HG2 PRO 86 - HN LEU 67 15.89 +/- 4.40 3.431% * 0.3356% (0.38 0.02 0.02) = 0.113% kept HB VAL 105 - HN LEU 67 16.62 +/- 4.18 1.905% * 0.4352% (0.49 0.02 0.02) = 0.082% HB3 GLU- 107 - HN LEU 67 19.83 +/- 3.79 0.881% * 0.8254% (0.92 0.02 0.02) = 0.072% Distance limit 5.50 A violated in 0 structures by 0.21 A, kept. Peak 282 (4.23, 8.33, 123.42 ppm): 9 chemical-shift based assignments, quality = 0.625, support = 0.02, residual support = 0.02: HA GLU- 18 - HN ASN 76 14.51 +/- 3.20 12.479% * 16.3907% (0.79 0.02 0.02) = 20.331% kept HA ALA 42 - HN ASN 76 15.64 +/- 4.98 12.299% * 14.2494% (0.69 0.02 0.02) = 17.420% kept HA PRO 59 - HN ASN 76 16.23 +/- 6.56 14.910% * 9.3003% (0.45 0.02 0.02) = 13.784% kept HA SER 49 - HN ASN 76 15.71 +/- 4.16 8.200% * 16.2818% (0.79 0.02 0.02) = 13.272% kept HB3 SER 49 - HN ASN 76 15.39 +/- 4.20 9.572% * 13.1539% (0.64 0.02 0.02) = 12.515% kept HA GLU- 54 - HN ASN 76 19.87 +/- 5.32 5.200% * 15.8534% (0.77 0.02 0.02) = 8.194% kept HA ASP- 82 - HN ASN 76 10.36 +/- 1.72 23.227% * 2.8769% (0.14 0.02 0.02) = 6.642% kept HA LYS+ 108 - HN ASN 76 22.64 +/- 7.53 6.125% * 8.6427% (0.42 0.02 0.02) = 5.262% kept HA GLU- 56 - HN ASN 76 18.04 +/- 5.30 7.988% * 3.2509% (0.16 0.02 0.02) = 2.581% kept Distance limit 3.99 A violated in 20 structures by 4.39 A, eliminated. Peak unassigned. Peak 283 (1.96, 8.33, 123.42 ppm): 5 chemical-shift based assignments, quality = 0.299, support = 1.84, residual support = 2.87: * HB2 GLU- 75 - HN ASN 76 3.44 +/- 0.88 80.127% * 93.8411% (0.30 1.85 2.88) = 99.523% kept HG3 PRO 104 - HN ASN 76 16.55 +/- 7.92 9.731% * 2.1610% (0.64 0.02 0.02) = 0.278% kept HB3 LYS+ 55 - HN ASN 76 17.32 +/- 5.41 5.123% * 1.5279% (0.45 0.02 0.02) = 0.104% kept HG3 PRO 31 - HN ASN 76 13.20 +/- 3.44 3.761% * 1.6369% (0.48 0.02 0.02) = 0.081% HB2 LYS+ 108 - HN ASN 76 21.51 +/- 7.52 1.258% * 0.8330% (0.24 0.02 0.02) = 0.014% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.43, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 285 (2.93, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 286 (0.90, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 287 (8.11, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 288 (1.98, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (7.80, 7.80, 123.35 ppm): 1 diagonal assignment: * HN ALA 93 - HN ALA 93 (0.96) kept Peak 290 (1.37, 7.80, 123.35 ppm): 10 chemical-shift based assignments, quality = 0.721, support = 3.33, residual support = 4.39: * QB ALA 91 - HN ALA 93 3.28 +/- 0.41 85.667% * 92.1694% (0.72 3.33 4.40) = 99.831% kept HB3 LYS+ 20 - HN ALA 93 14.79 +/- 2.87 1.774% * 4.0175% (0.99 0.11 0.02) = 0.090% QG2 THR 39 - HN ALA 93 14.50 +/- 2.99 2.791% * 0.7205% (0.94 0.02 0.02) = 0.025% HB2 LYS+ 20 - HN ALA 93 14.79 +/- 2.61 1.769% * 0.6831% (0.89 0.02 0.02) = 0.015% HG13 ILE 19 - HN ALA 93 13.12 +/- 1.57 1.895% * 0.3707% (0.48 0.02 0.02) = 0.009% HG2 LYS+ 78 - HN ALA 93 16.35 +/- 3.36 0.885% * 0.7616% (1.00 0.02 0.02) = 0.009% HG3 LYS+ 81 - HN ALA 93 15.39 +/- 4.22 1.556% * 0.4007% (0.52 0.02 0.02) = 0.008% HD3 LYS+ 20 - HN ALA 93 15.57 +/- 3.04 1.511% * 0.2859% (0.37 0.02 0.02) = 0.005% HG3 ARG+ 22 - HN ALA 93 19.88 +/- 3.05 0.776% * 0.4007% (0.52 0.02 0.02) = 0.004% HG3 LYS+ 20 - HN ALA 93 15.17 +/- 2.55 1.376% * 0.1899% (0.25 0.02 0.02) = 0.003% Distance limit 3.64 A violated in 0 structures by 0.04 A, kept. Peak 291 (4.30, 7.80, 123.35 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 1.91, residual support = 1.87: HA LEU 90 - HN ALA 93 5.63 +/- 0.68 75.249% * 96.2679% (0.64 1.91 1.88) = 99.659% kept HA THR 106 - HN ALA 93 25.49 +/- 6.57 16.093% * 0.7566% (0.48 0.02 0.02) = 0.168% kept HA ILE 29 - HN ALA 93 17.05 +/- 3.49 6.638% * 1.4349% (0.92 0.02 0.02) = 0.131% kept HA PRO 104 - HN ALA 93 23.18 +/- 4.48 2.020% * 1.5406% (0.99 0.02 0.02) = 0.043% Distance limit 4.14 A violated in 11 structures by 1.39 A, kept. Peak 292 (8.46, 7.80, 123.35 ppm): 4 chemical-shift based assignments, quality = 0.918, support = 3.25, residual support = 14.9: * T HN GLY 92 - HN ALA 93 3.25 +/- 0.24 81.631% * 99.7694% (0.92 10.00 3.25 14.87) = 99.984% kept HN GLU- 107 - HN ALA 93 25.68 +/- 7.11 5.264% * 0.1081% (1.00 1.00 0.02 0.02) = 0.007% HN GLU- 18 - HN ALA 93 11.55 +/- 5.21 9.354% * 0.0526% (0.48 1.00 0.02 0.02) = 0.006% HN LEU 74 - HN ALA 93 10.80 +/- 1.90 3.752% * 0.0699% (0.64 1.00 0.02 0.02) = 0.003% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 293 (3.96, 7.80, 123.35 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 1.83, residual support = 3.42: * O HA ALA 93 - HN ALA 93 2.88 +/- 0.06 58.657% * 78.7886% (1.00 10.0 1.66 1.40) = 84.966% kept O HA1 GLY 92 - HN ALA 93 3.36 +/- 0.32 38.587% * 21.1902% (0.22 10.0 2.84 14.87) = 15.033% kept HB THR 95 - HN ALA 93 8.45 +/- 0.87 2.756% * 0.0212% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 294 (3.81, 7.80, 123.35 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 2.49, residual support = 14.9: * O HA2 GLY 92 - HN ALA 93 3.21 +/- 0.28 97.996% * 99.6732% (0.60 10.0 2.49 14.87) = 99.997% kept HA GLU- 45 - HN ALA 93 17.04 +/- 3.36 1.041% * 0.1640% (0.99 1.0 0.02 0.02) = 0.002% HB3 SER 41 - HN ALA 93 19.32 +/- 3.66 0.962% * 0.1629% (0.99 1.0 0.02 0.02) = 0.002% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.23, 7.80, 123.35 ppm): 7 chemical-shift based assignments, quality = 0.862, support = 2.93, residual support = 3.41: * HN VAL 94 - HN ALA 93 3.19 +/- 0.39 86.655% * 92.7282% (0.86 1.00 2.94 3.42) = 99.843% kept T HN GLU- 45 - HN ALA 93 16.51 +/- 2.87 1.226% * 4.4113% (0.60 10.00 0.02 0.02) = 0.067% HN SER 49 - HN ALA 93 16.70 +/- 3.97 4.889% * 0.6714% (0.92 1.00 0.02 0.02) = 0.041% HN GLY 58 - HN ALA 93 23.45 +/- 5.59 2.318% * 0.5824% (0.80 1.00 0.02 0.02) = 0.017% HN VAL 105 - HN ALA 93 23.10 +/- 5.15 1.556% * 0.6075% (0.83 1.00 0.02 0.02) = 0.012% HN LYS+ 81 - HN ALA 93 14.22 +/- 3.34 1.862% * 0.4996% (0.68 1.00 0.02 0.02) = 0.012% HN LEU 67 - HN ALA 93 14.22 +/- 1.83 1.494% * 0.4996% (0.68 1.00 0.02 0.02) = 0.009% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.20, 7.80, 123.35 ppm): 5 chemical-shift based assignments, quality = 0.811, support = 0.02, residual support = 0.02: HA ASP- 82 - HN ALA 93 11.90 +/- 4.30 29.250% * 29.3661% (0.94 0.02 0.02) = 38.512% kept HA VAL 73 - HN ALA 93 9.79 +/- 1.70 35.587% * 22.5424% (0.72 0.02 0.02) = 35.969% kept HA GLU- 64 - HN ALA 93 19.54 +/- 4.45 12.078% * 30.7690% (0.99 0.02 0.02) = 16.663% kept HA ALA 42 - HN ALA 93 17.14 +/- 3.41 12.863% * 7.7408% (0.25 0.02 0.02) = 4.464% kept HB3 SER 49 - HN ALA 93 18.10 +/- 4.36 10.222% * 9.5816% (0.31 0.02 0.02) = 4.391% kept Distance limit 5.06 A violated in 16 structures by 2.90 A, eliminated. Peak unassigned. 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 = 4.17, residual support = 13.0: * T HN SER 77 - HN LYS+ 78 2.83 +/- 0.36 97.854% * 99.7641% (0.90 10.00 4.17 13.03) = 99.998% kept T HN GLY 26 - HN LYS+ 78 19.61 +/- 5.21 0.732% * 0.1782% (0.16 10.00 0.02 0.02) = 0.001% HN SER 41 - HN LYS+ 78 17.69 +/- 5.48 1.414% * 0.0576% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.38, 7.59, 122.90 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.65, residual support = 36.1: * O HB2 LYS+ 78 - HN LYS+ 78 2.51 +/- 0.35 98.202% * 99.9078% (0.92 10.0 5.65 36.15) = 99.998% kept HB3 ASP- 28 - HN LYS+ 78 16.33 +/- 5.02 1.798% * 0.0922% (0.85 1.0 0.02 0.02) = 0.002% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 300 (4.53, 7.59, 122.90 ppm): 5 chemical-shift based assignments, quality = 0.917, support = 4.79, residual support = 36.1: * O HA LYS+ 78 - HN LYS+ 78 2.80 +/- 0.17 77.547% * 94.9386% (0.92 10.0 4.82 36.15) = 98.787% kept HA THR 79 - HN LYS+ 78 4.78 +/- 0.48 18.242% * 4.9476% (0.38 1.0 2.54 31.79) = 1.211% kept HA LYS+ 55 - HN LYS+ 78 18.87 +/- 6.59 1.626% * 0.0356% (0.35 1.0 0.02 0.02) = 0.001% HB THR 46 - HN LYS+ 78 15.90 +/- 5.38 1.607% * 0.0356% (0.35 1.0 0.02 0.02) = 0.001% HA LEU 17 - HN LYS+ 78 15.05 +/- 3.65 0.979% * 0.0426% (0.41 1.0 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.62, 7.59, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.914, support = 4.16, residual support = 36.1: * HG3 LYS+ 78 - HN LYS+ 78 4.09 +/- 0.25 76.155% * 97.7242% (0.91 4.16 36.15) = 99.882% kept HB2 LEU 67 - HN LYS+ 78 12.21 +/- 4.70 7.089% * 0.4372% (0.85 0.02 0.02) = 0.042% HG12 ILE 101 - HN LYS+ 78 15.09 +/- 5.82 4.481% * 0.4372% (0.85 0.02 0.02) = 0.026% HB ILE 100 - HN LYS+ 78 14.96 +/- 4.53 4.106% * 0.4372% (0.85 0.02 0.02) = 0.024% HG LEU 23 - HN LYS+ 78 18.85 +/- 4.67 1.858% * 0.4108% (0.80 0.02 0.02) = 0.010% HB3 LEU 17 - HN LYS+ 78 15.90 +/- 3.75 2.012% * 0.2681% (0.52 0.02 0.02) = 0.007% HD3 LYS+ 32 - HN LYS+ 78 18.14 +/- 4.38 2.253% * 0.2123% (0.41 0.02 0.02) = 0.006% HB3 ARG+ 22 - HN LYS+ 78 17.77 +/- 4.37 2.046% * 0.0731% (0.14 0.02 0.02) = 0.002% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.15, 7.59, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.85, support = 5.12, residual support = 36.0: * O HB3 LYS+ 78 - HN LYS+ 78 3.12 +/- 0.46 61.547% * 96.0536% (0.85 10.0 5.13 36.15) = 99.606% kept HB3 GLU- 75 - HN LYS+ 78 6.14 +/- 1.03 11.274% * 1.1176% (0.55 1.0 0.36 0.02) = 0.212% kept HB2 ASP- 82 - HN LYS+ 78 8.86 +/- 1.38 3.907% * 2.4835% (0.28 1.0 1.55 2.54) = 0.163% kept HB VAL 47 - HN LYS+ 78 14.36 +/- 6.35 5.984% * 0.0506% (0.45 1.0 0.02 0.02) = 0.005% HG2 PRO 104 - HN LYS+ 78 17.07 +/- 8.37 3.041% * 0.0833% (0.74 1.0 0.02 0.02) = 0.004% HG3 GLN 102 - HN LYS+ 78 15.66 +/- 6.13 3.117% * 0.0715% (0.63 1.0 0.02 0.02) = 0.004% HB3 PRO 104 - HN LYS+ 78 17.89 +/- 9.16 6.372% * 0.0182% (0.16 1.0 0.02 0.02) = 0.002% HB2 ASP- 28 - HN LYS+ 78 16.45 +/- 5.17 1.819% * 0.0506% (0.45 1.0 0.02 0.02) = 0.002% HG2 GLN 102 - HN LYS+ 78 15.70 +/- 5.55 2.008% * 0.0355% (0.31 1.0 0.02 0.02) = 0.001% HB VAL 99 - HN LYS+ 78 15.98 +/- 3.73 0.931% * 0.0355% (0.31 1.0 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.37, 7.59, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.904, support = 4.84, residual support = 36.1: * HG2 LYS+ 78 - HN LYS+ 78 4.24 +/- 0.26 67.263% * 97.4691% (0.90 4.85 36.15) = 99.868% kept HG3 LYS+ 81 - HN LYS+ 78 10.12 +/- 1.39 7.640% * 0.2654% (0.60 0.02 0.02) = 0.031% QG2 THR 39 - HN LYS+ 78 14.41 +/- 4.58 4.457% * 0.3559% (0.80 0.02 0.02) = 0.024% QB ALA 91 - HN LYS+ 78 12.57 +/- 2.03 4.105% * 0.3427% (0.77 0.02 0.02) = 0.021% HB3 LYS+ 20 - HN LYS+ 78 15.23 +/- 3.78 2.671% * 0.4067% (0.91 0.02 0.02) = 0.017% HB2 LYS+ 20 - HN LYS+ 78 15.01 +/- 3.42 2.409% * 0.3285% (0.74 0.02 0.02) = 0.012% HG13 ILE 19 - HN LYS+ 78 14.85 +/- 2.11 1.973% * 0.2489% (0.56 0.02 0.02) = 0.007% HG3 ARG+ 22 - HN LYS+ 78 18.64 +/- 4.13 1.529% * 0.2654% (0.60 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN LYS+ 78 15.15 +/- 4.07 3.322% * 0.1141% (0.26 0.02 0.02) = 0.006% HG3 LYS+ 20 - HN LYS+ 78 15.31 +/- 3.68 2.279% * 0.1400% (0.31 0.02 0.02) = 0.005% HB2 LEU 17 - HN LYS+ 78 16.25 +/- 3.77 2.352% * 0.0633% (0.14 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 304 (6.73, 7.59, 122.90 ppm): 2 chemical-shift based assignments, quality = 0.827, support = 1.09, residual support = 3.48: * QE TYR 83 - HN LYS+ 78 4.79 +/- 1.80 90.402% * 98.9390% (0.83 1.09 3.49) = 99.886% kept HZ3 TRP 51 - HN LYS+ 78 19.60 +/- 5.21 9.598% * 1.0610% (0.49 0.02 0.02) = 0.114% kept Distance limit 5.23 A violated in 5 structures by 0.60 A, kept. Peak 305 (4.76, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 306 (4.27, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 307 (4.31, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 308 (4.75, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 309 (8.22, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 310 (1.80, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 311 (8.93, 8.94, 123.00 ppm): 1 diagonal assignment: * HN PHE 21 - HN PHE 21 (0.92) kept Peak 312 (4.70, 8.94, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.656, support = 1.72, residual support = 0.895: * HA2 GLY 30 - HN PHE 21 6.38 +/- 1.22 36.967% * 62.0655% (0.76 1.88 1.10) = 63.649% kept HA PRO 31 - HN PHE 21 6.29 +/- 1.80 41.612% * 29.6523% (0.45 1.53 0.56) = 34.230% kept HA THR 39 - HN PHE 21 11.97 +/- 1.99 9.598% * 7.4707% (0.83 0.21 0.02) = 1.989% kept HA THR 61 - HN PHE 21 14.46 +/- 3.18 5.427% * 0.4555% (0.53 0.02 0.02) = 0.069% HA ASN 89 - HN PHE 21 15.12 +/- 4.40 6.396% * 0.3559% (0.41 0.02 0.02) = 0.063% Distance limit 4.22 A violated in 6 structures by 1.24 A, kept. Peak 313 (1.35, 8.94, 123.00 ppm): 8 chemical-shift based assignments, quality = 0.811, support = 3.4, residual support = 14.8: * HG3 LYS+ 20 - HN PHE 21 4.01 +/- 1.00 32.145% * 57.8349% (0.96 3.70 16.37) = 71.920% kept HB3 LYS+ 20 - HN PHE 21 3.61 +/- 0.72 39.725% * 10.3778% (0.17 3.66 16.37) = 15.948% kept HG13 ILE 19 - HN PHE 21 6.13 +/- 0.86 10.189% * 15.4192% (0.76 1.25 0.62) = 6.078% kept HG3 ARG+ 22 - HN PHE 21 6.26 +/- 1.07 9.909% * 15.5956% (0.73 1.33 5.74) = 5.978% kept HB2 LEU 17 - HN PHE 21 9.97 +/- 2.06 4.084% * 0.3173% (0.98 0.02 0.02) = 0.050% QB ALA 91 - HN PHE 21 11.88 +/- 3.04 2.870% * 0.1703% (0.53 0.02 0.02) = 0.019% HG3 LYS+ 81 - HN PHE 21 19.85 +/- 3.91 0.607% * 0.2350% (0.73 0.02 0.02) = 0.006% HG2 LYS+ 78 - HN PHE 21 17.37 +/- 3.21 0.471% * 0.0499% (0.15 0.02 0.02) = 0.001% Distance limit 4.68 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 = 0.766, support = 2.74, residual support = 42.9: * T HN ILE 29 - HN PHE 21 3.19 +/- 1.41 74.392% * 96.4225% (0.76 10.00 2.77 43.46) = 98.739% kept HN LEU 23 - HN PHE 21 5.71 +/- 0.71 25.608% * 3.5775% (1.00 1.00 0.57 1.94) = 1.261% kept Distance limit 4.85 A violated in 0 structures by 0.02 A, kept. Peak 315 (2.74, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.26, residual support = 25.6: * O HB3 PHE 21 - HN PHE 21 3.43 +/- 0.40 62.276% * 83.8557% (1.00 10.0 3.15 26.69) = 89.556% kept HE3 LYS+ 20 - HN PHE 21 5.01 +/- 1.59 37.724% * 16.1443% (0.92 1.0 4.17 16.37) = 10.444% kept Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 316 (6.89, 8.94, 123.00 ppm): 1 chemical-shift based assignment, quality = 0.979, support = 4.39, residual support = 26.7: * QD PHE 21 - HN PHE 21 2.71 +/- 0.83 100.000% *100.0000% (0.98 4.39 26.69) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 317 (0.98, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.524, support = 3.7, residual support = 16.3: * HG2 LYS+ 20 - HN PHE 21 4.12 +/- 0.74 82.807% * 96.8214% (0.53 3.72 16.37) = 99.323% kept QG1 VAL 99 - HN PHE 21 8.67 +/- 1.81 17.193% * 3.1786% (0.28 0.23 0.02) = 0.677% kept Distance limit 4.97 A violated in 0 structures by 0.02 A, kept. Peak 318 (5.26, 8.94, 123.00 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 2.87, residual support = 26.7: * O HA PHE 21 - HN PHE 21 2.90 +/- 0.03 100.000% *100.0000% (0.92 10.0 2.87 26.69) = 100.000% kept Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 319 (1.80, 8.20, 122.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 320 (8.21, 8.20, 122.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 321 (0.86, 8.20, 122.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 322 (1.75, 8.36, 122.79 ppm): 6 chemical-shift based assignments, quality = 0.745, support = 0.02, residual support = 0.02: HB3 GLU- 18 - HN LYS+ 108 22.15 +/- 6.62 18.003% * 25.6121% (0.95 0.02 0.02) = 28.887% kept HB2 ARG+ 84 - HN LYS+ 108 23.79 +/- 8.44 14.550% * 22.6151% (0.84 0.02 0.02) = 20.615% kept HB VAL 94 - HN LYS+ 108 25.02 +/- 7.33 11.792% * 24.9936% (0.92 0.02 0.02) = 18.464% kept HB3 GLU- 50 - HN LYS+ 108 20.37 +/- 6.95 18.544% * 14.2449% (0.53 0.02 0.02) = 16.550% kept HB3 ARG+ 53 - HN LYS+ 108 20.34 +/- 7.06 22.039% * 8.3567% (0.31 0.02 0.02) = 11.539% kept HB ILE 48 - HN LYS+ 108 21.51 +/- 6.91 15.073% * 4.1776% (0.15 0.02 0.02) = 3.945% kept Distance limit 4.26 A violated in 20 structures by 8.55 A, eliminated. Peak unassigned. Peak 323 (4.25, 8.36, 122.79 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 39.9: * O HA LYS+ 108 - HN LYS+ 108 2.56 +/- 0.33 89.611% * 99.4068% (1.00 10.0 5.30 39.90) = 99.996% kept HA PRO 59 - HN LYS+ 108 21.90 +/- 8.24 0.886% * 0.0992% (1.00 1.0 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 108 23.71 +/- 8.43 2.224% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 108 20.44 +/- 7.48 0.422% * 0.0796% (0.80 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 108 21.24 +/- 9.05 1.654% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 108 20.98 +/- 7.31 0.525% * 0.0603% (0.61 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 108 21.67 +/- 7.88 0.435% * 0.0683% (0.69 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 108 21.20 +/- 6.46 0.448% * 0.0563% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 108 21.18 +/- 6.29 0.416% * 0.0563% (0.57 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 108 20.71 +/- 7.61 0.828% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 108 23.36 +/- 7.96 0.576% * 0.0276% (0.28 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 108 20.86 +/- 7.54 0.735% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 108 21.75 +/- 5.27 0.431% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 108 25.77 +/- 7.59 0.589% * 0.0174% (0.18 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 108 22.82 +/- 4.28 0.219% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.74, 8.36, 122.79 ppm): 3 chemical-shift based assignments, quality = 0.458, support = 0.02, residual support = 0.02: HA PRO 31 - HN LYS+ 108 20.24 +/- 5.63 35.056% * 52.0837% (0.61 0.02 0.02) = 53.511% kept HA2 GLY 30 - HN LYS+ 108 20.18 +/- 6.65 38.415% * 26.5040% (0.31 0.02 0.02) = 29.840% kept HA THR 39 - HN LYS+ 108 23.62 +/- 3.93 26.530% * 21.4123% (0.25 0.02 0.02) = 16.649% kept Distance limit 4.56 A violated in 20 structures by 12.21 A, eliminated. Peak unassigned. Peak 325 (1.42, 8.36, 122.79 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 3.35, residual support = 39.9: * HG3 LYS+ 108 - HN LYS+ 108 4.13 +/- 0.33 83.797% * 96.8760% (1.00 3.35 39.90) = 99.929% kept HG LEU 90 - HN LYS+ 108 27.23 +/- 8.76 3.457% * 0.3040% (0.53 0.02 0.02) = 0.013% HD3 LYS+ 44 - HN LYS+ 108 23.23 +/- 6.32 1.607% * 0.5779% (1.00 0.02 0.02) = 0.011% HG3 LYS+ 55 - HN LYS+ 108 20.83 +/- 7.47 1.708% * 0.4827% (0.84 0.02 0.02) = 0.010% HB3 LYS+ 60 - HN LYS+ 108 20.39 +/- 7.45 2.321% * 0.3505% (0.61 0.02 0.02) = 0.010% QB ALA 37 - HN LYS+ 108 21.56 +/- 5.26 1.478% * 0.4416% (0.76 0.02 0.02) = 0.008% QG2 THR 38 - HN LYS+ 108 19.70 +/- 3.90 1.348% * 0.4416% (0.76 0.02 0.02) = 0.007% QB ALA 42 - HN LYS+ 108 19.01 +/- 2.99 1.280% * 0.3970% (0.69 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN LYS+ 108 18.32 +/- 5.40 3.003% * 0.1287% (0.22 0.02 0.02) = 0.005% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 326 (8.34, 8.36, 122.79 ppm): 1 diagonal assignment: * HN LYS+ 108 - HN LYS+ 108 (0.61) kept Peak 327 (2.00, 8.36, 122.79 ppm): 10 chemical-shift based assignments, quality = 0.432, support = 3.81, residual support = 38.3: * O HB2 LYS+ 108 - HN LYS+ 108 2.61 +/- 0.43 46.647% * 92.4485% (0.45 10.0 3.85 39.90) = 93.473% kept HB3 GLU- 107 - HN LYS+ 108 2.71 +/- 0.73 46.700% * 6.4220% (0.20 1.0 3.15 15.75) = 6.501% kept HG2 PRO 86 - HN LYS+ 108 25.22 +/- 9.47 2.750% * 0.2062% (1.00 1.0 0.02 0.02) = 0.012% HB VAL 105 - HN LYS+ 108 8.20 +/- 1.11 1.918% * 0.2021% (0.98 1.0 0.02 0.02) = 0.008% HG2 GLU- 64 - HN LYS+ 108 21.04 +/- 7.39 0.529% * 0.1849% (0.90 1.0 0.02 0.02) = 0.002% HB2 LYS+ 44 - HN LYS+ 108 21.94 +/- 5.68 0.497% * 0.1085% (0.53 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN LYS+ 108 21.83 +/- 6.38 0.234% * 0.1951% (0.95 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN LYS+ 108 20.21 +/- 5.39 0.268% * 0.1085% (0.53 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN LYS+ 108 21.83 +/- 5.77 0.228% * 0.0636% (0.31 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 108 20.85 +/- 6.19 0.228% * 0.0606% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 4.91 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 333 (1.95, 8.11, 122.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 334 (0.88, 8.11, 122.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 335 (3.93, 8.11, 122.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 336 (2.36, 8.11, 122.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 337 (2.18, 8.11, 122.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 338 (4.42, 8.11, 122.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 339 (1.18, 8.11, 122.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 340 (8.18, 8.18, 122.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 341 (0.87, 8.18, 122.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 342 (4.67, 8.11, 122.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 343 (8.10, 8.11, 122.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 344 (0.89, 8.11, 122.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 345 (1.96, 8.11, 122.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 346 (3.93, 8.11, 122.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 347 (2.19, 8.11, 122.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 348 (1.19, 8.11, 122.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 349 (2.35, 8.11, 122.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 350 (0.85, 8.21, 122.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 351 (8.21, 8.21, 122.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 352 (1.80, 8.21, 122.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 353 (1.37, 8.21, 122.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 354 (4.36, 8.21, 122.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 355 (4.78, 8.21, 122.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 356 (3.93, 8.07, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (1.17, 8.07, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (4.42, 8.07, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (1.95, 8.07, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 360 (2.36, 8.07, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 361 (8.08, 8.07, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 362 (0.88, 8.07, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 363 (2.17, 8.07, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (0.86, 8.17, 122.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (1.78, 8.17, 122.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 366 (1.17, 8.07, 122.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (3.93, 8.07, 122.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 368 (4.42, 8.07, 122.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 369 (1.95, 8.07, 122.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 370 (8.08, 8.07, 122.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 371 (2.36, 8.07, 122.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (0.87, 8.07, 122.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 373 (1.79, 8.20, 122.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 374 (0.85, 8.20, 122.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 375 (8.20, 8.20, 122.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 376 (1.37, 8.20, 122.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 377 (4.78, 8.20, 122.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 378 (4.36, 8.20, 122.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 3 chemical-shift based assignments, quality = 0.935, support = 3.31, residual support = 22.0: * O HB VAL 40 - HN VAL 40 3.12 +/- 0.49 93.265% * 99.9423% (0.94 10.0 3.31 21.95) = 99.998% kept HG3 PRO 35 - HN VAL 40 10.73 +/- 1.94 4.641% * 0.0434% (0.41 1.0 0.02 0.02) = 0.002% HG3 GLU- 45 - HN VAL 40 11.87 +/- 1.23 2.094% * 0.0143% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 381 (0.88, 8.71, 122.58 ppm): 11 chemical-shift based assignments, quality = 0.988, support = 2.6, residual support = 21.9: * QG1 VAL 40 - HN VAL 40 2.10 +/- 0.51 87.295% * 96.4313% (0.99 2.60 21.95) = 99.953% kept QG2 VAL 47 - HN VAL 40 11.32 +/- 1.94 1.191% * 0.7354% (0.98 0.02 0.02) = 0.010% HG13 ILE 68 - HN VAL 40 9.04 +/- 1.16 2.866% * 0.1850% (0.25 0.02 0.02) = 0.006% QD1 LEU 67 - HN VAL 40 9.97 +/- 2.65 2.194% * 0.2290% (0.31 0.02 0.02) = 0.006% QD1 LEU 90 - HN VAL 40 16.04 +/- 4.34 1.146% * 0.4201% (0.56 0.02 0.02) = 0.006% QG2 ILE 100 - HN VAL 40 12.64 +/- 3.21 0.959% * 0.4500% (0.60 0.02 0.02) = 0.005% QG2 VAL 87 - HN VAL 40 15.88 +/- 3.78 1.982% * 0.2063% (0.27 0.02 0.02) = 0.005% QG1 VAL 47 - HN VAL 40 11.43 +/- 2.18 1.228% * 0.2785% (0.37 0.02 0.02) = 0.004% QG1 VAL 80 - HN VAL 40 16.60 +/- 3.18 0.402% * 0.5941% (0.79 0.02 0.02) = 0.003% QG2 VAL 105 - HN VAL 40 17.95 +/- 3.32 0.327% * 0.3050% (0.41 0.02 0.02) = 0.001% HB ILE 101 - HN VAL 40 16.59 +/- 3.77 0.408% * 0.1652% (0.22 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.73, 8.71, 122.58 ppm): 3 chemical-shift based assignments, quality = 0.56, support = 1.34, residual support = 1.34: * O HA THR 39 - HN VAL 40 2.82 +/- 0.48 95.328% * 99.5870% (0.56 10.0 1.34 1.34) = 99.990% kept HA PRO 31 - HN VAL 40 11.63 +/- 2.49 2.066% * 0.2428% (0.91 1.0 0.02 0.02) = 0.005% HA2 GLY 30 - HN VAL 40 12.50 +/- 2.49 2.606% * 0.1702% (0.64 1.0 0.02 0.02) = 0.005% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 383 (3.43, 8.71, 122.58 ppm): 6 chemical-shift based assignments, quality = 0.79, support = 0.02, residual support = 0.02: HB2 SER 69 - HN VAL 40 11.94 +/- 3.07 32.613% * 26.6316% (0.94 0.02 0.02) = 46.905% kept HA VAL 62 - HN VAL 40 18.04 +/- 6.20 18.661% * 17.0757% (0.60 0.02 0.02) = 17.208% kept HA ILE 48 - HN VAL 40 15.68 +/- 1.76 14.316% * 20.4433% (0.72 0.02 0.02) = 15.805% kept HB THR 79 - HN VAL 40 21.00 +/- 4.40 9.602% * 25.9885% (0.91 0.02 0.02) = 13.476% kept HB3 TRP 51 - HN VAL 40 17.29 +/- 2.18 12.805% * 4.9305% (0.17 0.02 0.02) = 3.410% kept HA VAL 80 - HN VAL 40 18.99 +/- 3.44 12.003% * 4.9305% (0.17 0.02 0.02) = 3.196% kept Reference assignment not found: HA VAL 40 - HN VAL 40 Distance limit 5.03 A violated in 19 structures by 4.83 A, eliminated. Peak unassigned. Peak 384 (8.16, 8.71, 122.58 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 3.05, residual support = 15.9: * T HN SER 41 - HN VAL 40 2.63 +/- 0.26 95.222% * 99.9160% (0.99 10.00 3.05 15.94) = 99.998% kept HN SER 77 - HN VAL 40 17.45 +/- 4.28 1.489% * 0.0686% (0.68 1.00 0.02 0.02) = 0.001% HN ALA 33 - HN VAL 40 10.78 +/- 2.93 3.289% * 0.0154% (0.15 1.00 0.02 0.30) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 385 (0.71, 8.71, 122.58 ppm): 11 chemical-shift based assignments, quality = 0.716, support = 4.3, residual support = 21.9: * QG2 VAL 40 - HN VAL 40 2.80 +/- 0.71 68.270% * 95.4322% (0.72 4.31 21.95) = 99.679% kept QD1 ILE 19 - HN VAL 40 7.19 +/- 1.84 11.066% * 1.2507% (0.27 0.15 0.02) = 0.212% kept QG2 ILE 101 - HN VAL 40 13.72 +/- 2.88 3.393% * 0.5973% (0.97 0.02 0.02) = 0.031% QD1 ILE 68 - HN VAL 40 8.14 +/- 1.29 5.459% * 0.2966% (0.48 0.02 0.02) = 0.025% HG LEU 67 - HN VAL 40 11.42 +/- 2.57 1.827% * 0.4425% (0.72 0.02 0.02) = 0.012% HG LEU 74 - HN VAL 40 14.77 +/- 3.17 1.271% * 0.5286% (0.86 0.02 0.02) = 0.010% QG2 ILE 48 - HN VAL 40 13.10 +/- 1.63 1.077% * 0.6094% (0.99 0.02 0.02) = 0.010% HG2 PRO 59 - HN VAL 40 20.18 +/- 5.73 1.156% * 0.4657% (0.76 0.02 0.02) = 0.008% HG12 ILE 19 - HN VAL 40 9.77 +/- 1.84 3.187% * 0.1206% (0.20 0.02 0.02) = 0.006% QG2 VAL 94 - HN VAL 40 11.98 +/- 2.22 1.782% * 0.1357% (0.22 0.02 0.02) = 0.004% HG3 LYS+ 66 - HN VAL 40 13.65 +/- 2.97 1.511% * 0.1206% (0.20 0.02 0.02) = 0.003% Distance limit 4.95 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 14.11 +/- 3.29 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 5.33 A violated in 20 structures by 8.78 A, eliminated. Peak unassigned. Peak 387 (8.25, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 388 (4.83, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (4.74, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 390 (8.42, 8.43, 122.24 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.89) kept Peak 391 (2.23, 8.43, 122.24 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 2.99, residual support = 37.0: * HG3 GLU- 75 - HN GLU- 75 3.53 +/- 0.85 79.253% * 93.0800% (1.00 3.00 37.15) = 99.541% kept HB VAL 80 - HN GLU- 75 9.41 +/- 1.60 7.667% * 2.8871% (0.49 0.19 0.02) = 0.299% kept HG3 GLU- 18 - HN GLU- 75 12.94 +/- 2.97 4.664% * 1.8935% (0.69 0.09 0.02) = 0.119% kept HG2 GLU- 56 - HN GLU- 75 16.59 +/- 3.85 1.904% * 0.5383% (0.87 0.02 0.02) = 0.014% HB2 GLU- 50 - HN GLU- 75 14.49 +/- 2.54 2.278% * 0.3764% (0.61 0.02 0.02) = 0.012% HB3 PRO 52 - HN GLU- 75 20.48 +/- 2.82 0.828% * 0.5728% (0.92 0.02 0.02) = 0.006% HG3 GLU- 107 - HN GLU- 75 20.83 +/- 5.64 0.996% * 0.4014% (0.65 0.02 0.02) = 0.005% HA1 GLY 58 - HN GLU- 75 18.23 +/- 4.00 1.092% * 0.1547% (0.25 0.02 0.02) = 0.002% HG3 GLU- 54 - HN GLU- 75 19.36 +/- 3.99 1.317% * 0.0957% (0.15 0.02 0.02) = 0.002% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 392 (1.55, 8.43, 122.24 ppm): 10 chemical-shift based assignments, quality = 0.828, support = 1.14, residual support = 2.39: HB3 LEU 90 - HN GLU- 75 13.09 +/- 4.52 13.030% * 71.2277% (0.87 1.37 2.99) = 79.678% kept HG13 ILE 29 - HN GLU- 75 13.82 +/- 3.19 6.517% * 17.6289% (0.94 0.31 0.02) = 9.862% kept HB ILE 19 - HN GLU- 75 11.19 +/- 2.52 12.570% * 6.2449% (0.34 0.30 0.02) = 6.739% kept QG2 VAL 80 - HN GLU- 75 8.22 +/- 1.30 22.445% * 0.6809% (0.56 0.02 0.02) = 1.312% kept HG LEU 17 - HN GLU- 75 11.87 +/- 3.58 13.220% * 0.4514% (0.37 0.02 0.02) = 0.512% kept QG2 THR 24 - HN GLU- 75 16.73 +/- 3.02 4.634% * 1.1920% (0.99 0.02 0.02) = 0.474% kept HB3 LEU 23 - HN GLU- 75 16.47 +/- 2.90 4.700% * 1.0785% (0.89 0.02 0.02) = 0.435% kept HD3 LYS+ 81 - HN GLU- 75 13.00 +/- 2.26 8.638% * 0.5854% (0.49 0.02 0.02) = 0.434% kept HD3 LYS+ 60 - HN GLU- 75 14.91 +/- 4.23 6.819% * 0.5392% (0.45 0.02 0.02) = 0.316% kept HG3 LYS+ 60 - HN GLU- 75 15.34 +/- 4.19 7.426% * 0.3712% (0.31 0.02 0.02) = 0.237% kept Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 4.72 A violated in 14 structures by 1.91 A, kept. Peak 393 (2.02, 8.43, 122.24 ppm): 11 chemical-shift based assignments, quality = 0.397, support = 3.25, residual support = 37.1: * O HB3 GLU- 75 - HN GLU- 75 2.68 +/- 0.54 79.332% * 98.2336% (0.40 10.0 3.26 37.15) = 99.950% kept HB3 GLU- 45 - HN GLU- 75 12.97 +/- 4.96 7.172% * 0.1884% (0.76 1.0 0.02 0.02) = 0.017% HB VAL 105 - HN GLU- 75 16.60 +/- 6.56 2.836% * 0.2059% (0.83 1.0 0.02 0.02) = 0.007% HB2 GLU- 18 - HN GLU- 75 12.17 +/- 3.43 2.023% * 0.2211% (0.89 1.0 0.02 0.02) = 0.006% HB3 PRO 31 - HN GLU- 75 11.36 +/- 2.78 1.832% * 0.2332% (0.94 1.0 0.02 0.02) = 0.005% HG2 GLU- 64 - HN GLU- 75 14.60 +/- 4.57 1.464% * 0.2332% (0.94 1.0 0.02 0.02) = 0.004% HB2 LYS+ 44 - HN GLU- 75 14.64 +/- 4.50 1.462% * 0.2332% (0.94 1.0 0.02 0.02) = 0.004% HG2 PRO 86 - HN GLU- 75 15.22 +/- 2.83 1.157% * 0.1790% (0.72 1.0 0.02 0.02) = 0.003% HB3 GLU- 107 - HN GLU- 75 20.24 +/- 5.77 0.539% * 0.1495% (0.61 1.0 0.02 0.02) = 0.001% HB VAL 62 - HN GLU- 75 15.70 +/- 6.58 1.291% * 0.0615% (0.25 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 75 15.20 +/- 2.65 0.892% * 0.0615% (0.25 1.0 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.40, 8.43, 122.24 ppm): 10 chemical-shift based assignments, quality = 0.911, support = 0.875, residual support = 0.19: HD3 LYS+ 20 - HN GLU- 75 10.90 +/- 3.86 15.835% * 80.6789% (1.00 0.96 0.20) = 85.933% kept HB3 LYS+ 20 - HN GLU- 75 11.19 +/- 3.27 11.422% * 12.6152% (0.31 0.49 0.20) = 9.692% kept QB ALA 42 - HN GLU- 75 10.64 +/- 3.83 15.303% * 1.2197% (0.72 0.02 0.02) = 1.255% kept HB2 LYS+ 20 - HN GLU- 75 10.93 +/- 2.80 9.797% * 1.0188% (0.61 0.02 0.20) = 0.671% kept HG2 LYS+ 78 - HN GLU- 75 9.12 +/- 1.43 16.403% * 0.5729% (0.34 0.02 0.02) = 0.632% kept QG2 THR 38 - HN GLU- 75 12.54 +/- 2.89 8.570% * 1.0866% (0.65 0.02 0.02) = 0.626% kept QG2 THR 39 - HN GLU- 75 12.11 +/- 3.86 8.925% * 0.8837% (0.52 0.02 0.02) = 0.531% kept QB ALA 37 - HN GLU- 75 14.97 +/- 3.83 6.034% * 1.0866% (0.65 0.02 0.02) = 0.441% kept HG3 LYS+ 108 - HN GLU- 75 21.82 +/- 6.49 4.028% * 0.4188% (0.25 0.02 0.02) = 0.113% kept HD3 LYS+ 44 - HN GLU- 75 15.90 +/- 4.88 3.682% * 0.4188% (0.25 0.02 0.02) = 0.104% kept Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 5.50 A violated in 7 structures by 1.02 A, kept. Peak 395 (1.92, 8.43, 122.24 ppm): 11 chemical-shift based assignments, quality = 0.341, support = 3.19, residual support = 37.0: * O HB2 GLU- 75 - HN GLU- 75 3.37 +/- 0.39 72.835% * 90.8704% (0.34 10.0 3.20 37.15) = 99.715% kept HB ILE 29 - HN GLU- 75 12.81 +/- 2.67 2.082% * 7.5804% (0.89 1.0 0.63 0.02) = 0.238% kept HB3 GLN 102 - HN GLU- 75 12.77 +/- 4.51 4.020% * 0.1934% (0.72 1.0 0.02 0.39) = 0.012% HB3 PRO 35 - HN GLU- 75 18.90 +/- 3.86 2.481% * 0.2611% (0.98 1.0 0.02 0.02) = 0.010% HG3 PRO 31 - HN GLU- 75 10.75 +/- 3.15 10.445% * 0.0467% (0.17 1.0 0.02 0.02) = 0.007% HD3 LYS+ 63 - HN GLU- 75 16.67 +/- 4.99 1.692% * 0.2389% (0.89 1.0 0.02 0.02) = 0.006% HB3 GLU- 56 - HN GLU- 75 17.32 +/- 3.64 0.959% * 0.2658% (1.00 1.0 0.02 0.02) = 0.004% HB2 LEU 23 - HN GLU- 75 16.04 +/- 2.65 0.906% * 0.2664% (1.00 1.0 0.02 0.02) = 0.004% HB3 GLU- 54 - HN GLU- 75 19.32 +/- 3.99 0.688% * 0.1830% (0.69 1.0 0.02 0.02) = 0.002% HG2 GLU- 18 - HN GLU- 75 12.75 +/- 2.74 2.517% * 0.0411% (0.15 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN GLU- 75 16.51 +/- 4.10 1.374% * 0.0527% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 396 (0.82, 8.43, 122.24 ppm): 7 chemical-shift based assignments, quality = 0.843, support = 0.856, residual support = 1.62: QD2 LEU 90 - HN GLU- 75 12.29 +/- 3.94 13.062% * 57.9547% (0.92 1.31 2.99) = 51.048% kept QD2 LEU 67 - HN GLU- 75 6.74 +/- 3.73 32.841% * 14.0559% (0.69 0.43 0.29) = 31.128% kept QD2 LEU 17 - HN GLU- 75 10.20 +/- 2.94 11.795% * 15.6854% (0.98 0.33 0.02) = 12.476% kept QD1 ILE 29 - HN GLU- 75 11.63 +/- 2.27 5.718% * 10.7055% (0.69 0.32 0.02) = 4.128% kept QG1 VAL 94 - HN GLU- 75 9.15 +/- 1.50 12.451% * 0.9411% (0.98 0.02 0.02) = 0.790% kept QD1 ILE 100 - HN GLU- 75 9.74 +/- 3.51 17.664% * 0.1900% (0.20 0.02 0.02) = 0.226% kept QB ALA 93 - HN GLU- 75 11.21 +/- 1.91 6.469% * 0.4673% (0.49 0.02 0.02) = 0.204% kept Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 5.50 A violated in 0 structures by 0.30 A, kept. Peak 397 (8.48, 8.50, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 398 (4.72, 8.50, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 399 (4.81, 8.50, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 400 (1.84, 8.50, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 401 (4.40, 8.50, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 402 (2.20, 8.50, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 403 (4.26, 8.50, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 404 (4.79, 8.45, 122.40 ppm): 2 chemical-shift based assignments, quality = 0.149, support = 0.02, residual support = 0.02: HA GLU- 107 - HN GLU- 75 21.20 +/- 5.94 31.101% * 73.5405% (0.21 0.02 0.02) = 55.646% kept HA MET 97 - HN GLU- 75 13.19 +/- 2.50 68.899% * 26.4595% (0.07 0.02 0.02) = 44.354% kept Distance limit 4.89 A violated in 19 structures by 7.74 A, eliminated. Peak unassigned. Peak 405 (2.02, 8.45, 122.40 ppm): 11 chemical-shift based assignments, quality = 0.178, support = 3.25, residual support = 37.1: * O HB3 GLU- 75 - HN GLU- 75 2.68 +/- 0.54 79.332% * 98.2947% (0.18 10.0 3.26 37.15) = 99.951% kept HB3 GLU- 45 - HN GLU- 75 12.97 +/- 4.96 7.172% * 0.1967% (0.36 1.0 0.02 0.02) = 0.018% HB VAL 105 - HN GLU- 75 16.60 +/- 6.56 2.836% * 0.1799% (0.33 1.0 0.02 0.02) = 0.007% HB3 PRO 31 - HN GLU- 75 11.36 +/- 2.78 1.832% * 0.2308% (0.42 1.0 0.02 0.02) = 0.005% HB2 GLU- 18 - HN GLU- 75 12.17 +/- 3.43 2.023% * 0.1967% (0.36 1.0 0.02 0.02) = 0.005% HB2 LYS+ 44 - HN GLU- 75 14.64 +/- 4.50 1.462% * 0.2308% (0.42 1.0 0.02 0.02) = 0.004% HG2 GLU- 64 - HN GLU- 75 14.60 +/- 4.57 1.464% * 0.2112% (0.38 1.0 0.02 0.02) = 0.004% HG2 PRO 86 - HN GLU- 75 15.22 +/- 2.83 1.157% * 0.1523% (0.28 1.0 0.02 0.02) = 0.002% HB VAL 62 - HN GLU- 75 15.70 +/- 6.58 1.291% * 0.0727% (0.13 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 75 20.24 +/- 5.77 0.539% * 0.1617% (0.29 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 75 15.20 +/- 2.65 0.892% * 0.0727% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 406 (0.83, 8.45, 122.40 ppm): 7 chemical-shift based assignments, quality = 0.306, support = 0.872, residual support = 1.7: QD2 LEU 90 - HN GLU- 75 12.29 +/- 3.94 13.434% * 55.3042% (0.33 1.31 2.99) = 53.417% kept QD2 LEU 67 - HN GLU- 75 6.74 +/- 3.73 29.504% * 11.4808% (0.21 0.43 0.29) = 24.354% kept QD2 LEU 17 - HN GLU- 75 10.20 +/- 2.94 11.863% * 16.0000% (0.37 0.33 0.02) = 13.647% kept QD1 ILE 29 - HN GLU- 75 11.63 +/- 2.27 6.497% * 15.5828% (0.37 0.32 0.02) = 7.279% kept QG1 VAL 94 - HN GLU- 75 9.15 +/- 1.50 10.720% * 1.0969% (0.42 0.02 0.02) = 0.845% kept HB ILE 101 - HN GLU- 75 11.15 +/- 6.08 21.658% * 0.1938% (0.07 0.02 7.87) = 0.302% kept QB ALA 93 - HN GLU- 75 11.21 +/- 1.91 6.325% * 0.3416% (0.13 0.02 0.02) = 0.155% kept Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 5.50 A violated in 0 structures by 0.28 A, kept. Peak 407 (4.30, 8.45, 122.40 ppm): 10 chemical-shift based assignments, quality = 0.373, support = 1.16, residual support = 1.51: HA PRO 104 - HN GLU- 75 16.01 +/- 7.14 16.318% * 40.6299% (0.40 1.22 0.83) = 51.200% kept HA LEU 90 - HN GLU- 75 12.91 +/- 4.00 11.388% * 41.1395% (0.38 1.31 2.99) = 36.181% kept HA ILE 29 - HN GLU- 75 13.03 +/- 3.39 9.248% * 10.1834% (0.29 0.42 0.02) = 7.273% kept HA ALA 91 - HN GLU- 75 12.27 +/- 2.82 8.894% * 6.6309% (0.13 0.61 0.02) = 4.555% kept HA VAL 65 - HN GLU- 75 11.71 +/- 5.14 17.581% * 0.1562% (0.09 0.02 0.02) = 0.212% kept HA ARG+ 84 - HN GLU- 75 10.09 +/- 2.34 16.680% * 0.1388% (0.08 0.02 0.19) = 0.179% kept HA THR 106 - HN GLU- 75 19.54 +/- 6.06 3.823% * 0.5361% (0.33 0.02 0.02) = 0.158% kept HA SER 85 - HN GLU- 75 11.67 +/- 2.41 9.971% * 0.1950% (0.12 0.02 0.02) = 0.150% kept HD3 PRO 59 - HN GLU- 75 17.18 +/- 4.41 3.929% * 0.1950% (0.12 0.02 0.02) = 0.059% HA PRO 52 - HN GLU- 75 18.70 +/- 2.68 2.169% * 0.1950% (0.12 0.02 0.02) = 0.033% Distance limit 4.44 A violated in 14 structures by 2.17 A, kept. Peak 408 (4.25, 8.43, 122.17 ppm): 14 chemical-shift based assignments, quality = 0.69, support = 3.3, residual support = 37.1: * O HA GLU- 75 - HN GLU- 75 2.70 +/- 0.21 79.747% * 98.0288% (0.69 10.0 3.30 37.15) = 99.963% kept HA ALA 91 - HN GLU- 75 12.27 +/- 2.82 1.652% * 1.1495% (0.26 1.0 0.61 0.02) = 0.024% HA ARG+ 84 - HN GLU- 75 10.09 +/- 2.34 3.465% * 0.0555% (0.39 1.0 0.02 0.19) = 0.002% HA VAL 65 - HN GLU- 75 11.71 +/- 5.14 3.664% * 0.0507% (0.36 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN GLU- 75 11.79 +/- 3.55 2.345% * 0.0555% (0.39 1.0 0.02 0.02) = 0.002% HA PRO 59 - HN GLU- 75 16.22 +/- 5.23 0.833% * 0.1277% (0.90 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN GLU- 75 13.57 +/- 4.76 3.733% * 0.0208% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN GLU- 75 17.47 +/- 3.80 0.599% * 0.1246% (0.88 1.0 0.02 0.02) = 0.001% HA SER 85 - HN GLU- 75 11.67 +/- 2.41 1.668% * 0.0417% (0.29 1.0 0.02 0.02) = 0.001% HA SER 49 - HN GLU- 75 14.44 +/- 2.61 0.770% * 0.0605% (0.43 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 75 22.17 +/- 6.30 0.354% * 0.1303% (0.92 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN GLU- 75 19.28 +/- 3.70 0.336% * 0.0710% (0.50 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 75 17.18 +/- 4.41 0.541% * 0.0417% (0.29 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 18.70 +/- 2.68 0.293% * 0.0417% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.47 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): 10 chemical-shift based assignments, quality = 0.877, support = 3.2, residual support = 37.1: * O HB2 GLU- 75 - HN GLU- 75 3.37 +/- 0.39 74.721% * 96.8108% (0.88 10.0 3.20 37.15) = 99.899% kept HB ILE 29 - HN GLU- 75 12.81 +/- 2.67 2.135% * 2.7794% (0.79 1.0 0.63 0.02) = 0.082% HG3 PRO 31 - HN GLU- 75 10.75 +/- 3.15 10.713% * 0.0762% (0.69 1.0 0.02 0.02) = 0.011% HB3 PRO 35 - HN GLU- 75 18.90 +/- 3.86 2.544% * 0.0720% (0.65 1.0 0.02 0.02) = 0.003% HB3 LYS+ 55 - HN GLU- 75 16.51 +/- 4.10 1.410% * 0.0801% (0.73 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HN GLU- 75 12.77 +/- 4.51 4.123% * 0.0184% (0.17 1.0 0.02 0.39) = 0.001% HD3 LYS+ 63 - HN GLU- 75 16.67 +/- 4.99 1.735% * 0.0324% (0.29 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN GLU- 75 16.04 +/- 2.65 0.929% * 0.0594% (0.54 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN GLU- 75 17.32 +/- 3.64 0.984% * 0.0552% (0.50 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLU- 75 19.32 +/- 3.99 0.705% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 411 (2.05, 8.43, 122.17 ppm): 9 chemical-shift based assignments, quality = 0.709, support = 3.26, residual support = 37.1: * O HB3 GLU- 75 - HN GLU- 75 2.68 +/- 0.54 81.673% * 99.4279% (0.71 10.0 3.26 37.15) = 99.984% kept HB2 GLU- 45 - HN GLU- 75 13.50 +/- 4.73 4.392% * 0.1321% (0.94 1.0 0.02 0.02) = 0.007% HB3 GLU- 45 - HN GLU- 75 12.97 +/- 4.96 7.331% * 0.0411% (0.29 1.0 0.02 0.02) = 0.004% HB VAL 62 - HN GLU- 75 15.70 +/- 6.58 1.330% * 0.1113% (0.79 1.0 0.02 0.02) = 0.002% HG3 PRO 86 - HN GLU- 75 15.20 +/- 2.65 0.913% * 0.1113% (0.79 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 75 11.36 +/- 2.78 1.882% * 0.0206% (0.15 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 75 20.24 +/- 5.77 0.557% * 0.0597% (0.43 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN GLU- 75 18.77 +/- 3.64 0.423% * 0.0754% (0.54 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 75 14.64 +/- 4.50 1.499% * 0.0206% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.24 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): 6 chemical-shift based assignments, quality = 0.562, support = 2.75, residual support = 3.94: * HB3 ARG+ 53 - HN LYS+ 55 3.50 +/- 0.47 79.315% * 95.0700% (0.56 2.76 3.95) = 99.792% kept HG2 PRO 31 - HN LYS+ 55 14.65 +/- 3.71 9.939% * 0.9603% (0.17 0.09 0.02) = 0.126% kept HB3 GLU- 50 - HN LYS+ 55 8.80 +/- 1.60 7.869% * 0.3388% (0.28 0.02 0.02) = 0.035% HB VAL 94 - HN LYS+ 55 20.82 +/- 4.44 1.240% * 1.2157% (0.99 0.02 0.02) = 0.020% HB2 ARG+ 84 - HN LYS+ 55 20.04 +/- 4.60 0.842% * 1.2076% (0.99 0.02 0.02) = 0.013% HB3 GLU- 18 - HN LYS+ 55 18.97 +/- 3.81 0.795% * 1.2076% (0.99 0.02 0.02) = 0.013% Distance limit 4.01 A violated in 0 structures by 0.04 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 2.28 +/- 0.66 98.138% * 99.9131% (0.83 10.00 4.46 18.31) = 99.998% kept HN LYS+ 66 - HN LYS+ 55 12.25 +/- 2.28 1.862% * 0.0869% (0.72 1.00 0.02 0.02) = 0.002% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 415 (1.93, 7.81, 122.18 ppm): 10 chemical-shift based assignments, quality = 0.595, support = 4.17, residual support = 20.4: * O HB3 LYS+ 55 - HN LYS+ 55 2.85 +/- 0.65 48.443% * 82.3972% (0.60 10.0 4.26 20.60) = 92.890% kept HB3 GLU- 56 - HN LYS+ 55 5.25 +/- 1.15 15.759% * 10.2399% (0.68 1.0 2.19 18.38) = 3.755% kept HB3 GLU- 54 - HN LYS+ 55 4.09 +/- 0.44 21.234% * 6.7379% (0.25 1.0 3.98 18.31) = 3.329% kept HD3 LYS+ 63 - HN LYS+ 55 12.10 +/- 5.50 8.216% * 0.0609% (0.45 1.0 0.02 0.62) = 0.012% HB2 LEU 23 - HN LYS+ 55 10.05 +/- 2.12 2.101% * 0.0986% (0.72 1.0 0.02 0.02) = 0.005% HB ILE 29 - HN LYS+ 55 11.80 +/- 2.38 1.263% * 0.1285% (0.94 1.0 0.02 0.20) = 0.004% HG3 PRO 31 - HN LYS+ 55 14.62 +/- 3.70 1.045% * 0.0769% (0.56 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HN LYS+ 55 14.38 +/- 6.15 1.371% * 0.0378% (0.28 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN LYS+ 55 17.22 +/- 5.02 0.464% * 0.1088% (0.80 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN LYS+ 55 24.02 +/- 3.99 0.104% * 0.1135% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 416 (4.50, 7.81, 122.18 ppm): 5 chemical-shift based assignments, quality = 0.975, support = 4.26, residual support = 20.6: * O HA LYS+ 55 - HN LYS+ 55 2.68 +/- 0.22 89.313% * 99.7191% (0.98 10.0 4.26 20.60) = 99.990% kept HB THR 46 - HN LYS+ 55 10.17 +/- 2.77 4.983% * 0.0997% (0.98 1.0 0.02 0.02) = 0.006% HA SER 77 - HN LYS+ 55 18.67 +/- 7.38 3.858% * 0.0912% (0.89 1.0 0.02 0.02) = 0.004% HA ASN 76 - HN LYS+ 55 19.64 +/- 5.09 0.615% * 0.0617% (0.60 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN LYS+ 55 20.03 +/- 6.89 1.230% * 0.0283% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.23, 7.81, 122.18 ppm): 8 chemical-shift based assignments, quality = 0.978, support = 3.12, residual support = 18.3: * O HA GLU- 54 - HN LYS+ 55 3.27 +/- 0.25 54.429% * 96.0116% (0.99 10.0 3.13 18.31) = 98.851% kept HA GLU- 56 - HN LYS+ 55 5.25 +/- 0.66 16.661% * 3.2537% (0.25 1.0 2.69 18.38) = 1.025% kept HA SER 49 - HN LYS+ 55 8.65 +/- 3.10 15.127% * 0.3688% (1.00 1.0 0.08 0.02) = 0.106% kept HB3 SER 49 - HN LYS+ 55 9.75 +/- 3.16 7.478% * 0.0703% (0.72 1.0 0.02 0.02) = 0.010% HA PRO 59 - HN LYS+ 55 9.14 +/- 1.24 2.934% * 0.0627% (0.64 1.0 0.02 0.02) = 0.003% HA ALA 42 - HN LYS+ 55 13.87 +/- 3.37 2.198% * 0.0776% (0.80 1.0 0.02 0.02) = 0.003% HA GLU- 18 - HN LYS+ 55 17.97 +/- 3.24 0.487% * 0.0967% (0.99 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN LYS+ 55 20.68 +/- 7.69 0.687% * 0.0588% (0.60 1.0 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 418 (2.19, 7.81, 122.18 ppm): 10 chemical-shift based assignments, quality = 0.602, support = 3.13, residual support = 18.2: * HG3 GLU- 54 - HN LYS+ 55 4.14 +/- 0.61 55.138% * 95.9031% (0.60 3.14 18.31) = 99.671% kept HG2 GLN 102 - HN LYS+ 55 14.12 +/- 5.73 5.991% * 0.6521% (0.64 0.02 0.02) = 0.074% HB3 PRO 104 - HN LYS+ 55 16.23 +/- 7.11 4.246% * 0.8744% (0.86 0.02 0.02) = 0.070% HA1 GLY 58 - HN LYS+ 55 8.47 +/- 1.17 7.655% * 0.4519% (0.45 0.02 0.02) = 0.065% HB2 GLU- 50 - HN LYS+ 55 8.56 +/- 1.88 15.241% * 0.1555% (0.15 0.02 0.02) = 0.045% HG2 PRO 104 - HN LYS+ 55 16.19 +/- 7.33 5.746% * 0.2244% (0.22 0.02 0.02) = 0.024% HB2 ASP- 82 - HN LYS+ 55 20.77 +/- 4.25 1.722% * 0.6924% (0.68 0.02 0.02) = 0.022% HB VAL 99 - HN LYS+ 55 17.76 +/- 3.54 1.480% * 0.6521% (0.64 0.02 0.02) = 0.018% HB3 GLU- 75 - HN LYS+ 55 16.95 +/- 4.18 1.634% * 0.2575% (0.25 0.02 0.02) = 0.008% HG3 GLU- 107 - HN LYS+ 55 19.92 +/- 7.26 1.148% * 0.1364% (0.13 0.02 0.02) = 0.003% Distance limit 4.88 A violated in 0 structures by 0.02 A, kept. Peak 419 (1.28, 7.81, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 3.83, residual support = 20.6: * O HB2 LYS+ 55 - HN LYS+ 55 3.43 +/- 0.42 74.930% * 98.1624% (0.76 10.0 3.83 20.60) = 99.918% kept HG2 LYS+ 32 - HN LYS+ 55 17.71 +/- 4.36 3.091% * 1.4543% (0.68 1.0 0.33 0.02) = 0.061% QG2 THR 46 - HN LYS+ 55 8.64 +/- 2.43 13.997% * 0.0676% (0.52 1.0 0.02 0.02) = 0.013% QB ALA 103 - HN LYS+ 55 13.81 +/- 5.71 6.710% * 0.0625% (0.48 1.0 0.02 0.02) = 0.006% HB3 LEU 74 - HN LYS+ 55 17.64 +/- 2.71 0.852% * 0.1273% (0.99 1.0 0.02 0.02) = 0.001% HG2 LYS+ 81 - HN LYS+ 55 23.05 +/- 4.67 0.420% * 0.1259% (0.98 1.0 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.60, 7.81, 122.18 ppm): 10 chemical-shift based assignments, quality = 0.679, support = 0.711, residual support = 0.75: HD3 LYS+ 32 - HN LYS+ 55 18.47 +/- 5.22 11.191% * 80.5620% (0.99 0.76 0.02) = 60.703% kept HG3 LYS+ 60 - HN LYS+ 55 5.86 +/- 3.16 42.334% * 12.8675% (0.17 0.68 2.01) = 36.676% kept HB3 LEU 17 - HN LYS+ 55 18.19 +/- 5.08 9.169% * 2.0307% (0.94 0.02 0.02) = 1.254% kept HB3 LYS+ 32 - HN LYS+ 55 18.55 +/- 3.90 3.671% * 1.6405% (0.76 0.02 0.02) = 0.405% kept HG LEU 23 - HN LYS+ 55 10.28 +/- 2.08 11.288% * 0.3312% (0.15 0.02 0.02) = 0.252% kept HB2 LEU 67 - HN LYS+ 55 12.99 +/- 1.92 7.008% * 0.4248% (0.20 0.02 0.02) = 0.200% kept HG3 LYS+ 78 - HN LYS+ 55 20.23 +/- 5.58 2.595% * 0.9624% (0.45 0.02 0.02) = 0.168% kept HB ILE 100 - HN LYS+ 55 15.38 +/- 3.64 4.740% * 0.4248% (0.20 0.02 0.02) = 0.136% kept HG12 ILE 101 - HN LYS+ 55 15.37 +/- 4.58 4.454% * 0.4248% (0.20 0.02 0.02) = 0.127% kept HB ILE 19 - HN LYS+ 55 16.88 +/- 2.87 3.551% * 0.3312% (0.15 0.02 1.43) = 0.079% Distance limit 4.76 A violated in 3 structures by 0.70 A, kept. Peak 421 (8.59, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 422 (8.44, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 423 (3.93, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 424 (1.95, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (4.42, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 426 (1.57, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 427 (2.35, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 428 (8.08, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 429 (0.87, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 430 (1.16, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 431 (7.31, 7.32, 122.31 ppm): 1 diagonal assignment: * HN VAL 47 - HN VAL 47 (0.87) kept Peak 432 (0.10, 7.32, 122.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (2.14, 7.32, 122.31 ppm): 9 chemical-shift based assignments, quality = 0.978, support = 4.81, residual support = 46.9: * O HB VAL 47 - HN VAL 47 2.65 +/- 0.45 65.318% * 99.1980% (0.98 10.0 4.81 46.93) = 99.910% kept HG3 GLU- 56 - HN VAL 47 10.16 +/- 4.60 12.794% * 0.3704% (0.17 1.0 0.42 0.02) = 0.073% HB3 GLU- 75 - HN VAL 47 13.18 +/- 4.94 4.352% * 0.0755% (0.75 1.0 0.02 0.02) = 0.005% HB3 LYS+ 78 - HN VAL 47 15.09 +/- 6.14 3.501% * 0.0845% (0.83 1.0 0.02 0.02) = 0.005% HB2 ASP- 28 - HN VAL 47 11.70 +/- 2.03 1.447% * 0.0992% (0.98 1.0 0.02 0.02) = 0.002% HB VAL 87 - HN VAL 47 14.08 +/- 6.74 4.341% * 0.0312% (0.31 1.0 0.02 0.02) = 0.002% HB3 LEU 43 - HN VAL 47 7.62 +/- 1.51 6.092% * 0.0156% (0.15 1.0 0.02 0.02) = 0.001% HG3 GLN 102 - HN VAL 47 15.04 +/- 4.24 0.855% * 0.1003% (0.99 1.0 0.02 0.02) = 0.001% HG2 PRO 104 - HN VAL 47 17.58 +/- 3.94 1.300% * 0.0252% (0.25 1.0 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.50, 7.32, 122.31 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 3.24, residual support = 16.4: * HB THR 46 - HN VAL 47 3.73 +/- 0.70 71.006% * 98.3283% (0.99 3.24 16.45) = 99.794% kept HA LYS+ 55 - HN VAL 47 10.32 +/- 3.08 15.758% * 0.6062% (0.99 0.02 0.02) = 0.137% kept HA SER 77 - HN VAL 47 14.86 +/- 6.61 5.900% * 0.5305% (0.87 0.02 0.67) = 0.045% HA LYS+ 78 - HN VAL 47 15.92 +/- 6.72 4.933% * 0.1888% (0.31 0.02 0.02) = 0.013% HA ASN 76 - HN VAL 47 15.93 +/- 5.16 2.403% * 0.3462% (0.57 0.02 0.02) = 0.012% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 435 (7.78, 7.32, 122.31 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 4.5, residual support = 16.4: * T HN THR 46 - HN VAL 47 2.96 +/- 0.13 95.548% * 99.8303% (0.83 10.00 4.50 16.45) = 99.996% kept HN VAL 87 - HN VAL 47 13.42 +/- 5.88 3.084% * 0.0957% (0.80 1.00 0.02 0.02) = 0.003% HN ALA 37 - HN VAL 47 17.25 +/- 2.35 0.647% * 0.0408% (0.34 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 47 16.97 +/- 3.18 0.721% * 0.0332% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.89, 7.32, 122.31 ppm): 10 chemical-shift based assignments, quality = 0.818, support = 4.51, residual support = 46.9: QG2 VAL 47 - HN VAL 47 2.91 +/- 0.74 40.598% * 55.3405% (0.90 4.58 46.93) = 54.468% kept * QG1 VAL 47 - HN VAL 47 2.77 +/- 0.88 43.288% * 43.3283% (0.73 4.43 46.93) = 45.471% kept QD1 LEU 67 - HN VAL 47 8.66 +/- 3.13 5.144% * 0.1742% (0.65 0.02 0.02) = 0.022% QG2 VAL 87 - HN VAL 47 11.43 +/- 5.44 2.623% * 0.1633% (0.61 0.02 0.02) = 0.010% QG1 VAL 80 - HN VAL 47 13.68 +/- 3.35 1.288% * 0.2686% (1.00 0.02 0.02) = 0.008% QG2 ILE 100 - HN VAL 47 11.93 +/- 2.64 3.747% * 0.0749% (0.28 0.02 0.02) = 0.007% QG1 VAL 40 - HN VAL 47 10.30 +/- 1.68 1.056% * 0.2249% (0.83 0.02 0.02) = 0.006% HG13 ILE 68 - HN VAL 47 9.79 +/- 1.88 1.323% * 0.1524% (0.57 0.02 0.02) = 0.005% QG2 VAL 105 - HN VAL 47 15.61 +/- 4.37 0.531% * 0.2058% (0.76 0.02 0.02) = 0.003% QD1 LEU 90 - HN VAL 47 13.53 +/- 3.55 0.402% * 0.0671% (0.25 0.02 0.02) = 0.001% Distance limit 5.00 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 = 0.944, support = 4.44, residual support = 16.4: * QG2 THR 46 - HN VAL 47 2.98 +/- 0.62 83.654% * 98.3270% (0.94 4.45 16.45) = 99.933% kept HB2 LYS+ 55 - HN VAL 47 10.34 +/- 3.23 5.824% * 0.4666% (1.00 0.02 0.02) = 0.033% HB3 LEU 74 - HN VAL 47 13.40 +/- 3.71 2.969% * 0.3745% (0.80 0.02 0.02) = 0.014% QB ALA 103 - HN VAL 47 14.52 +/- 3.86 2.132% * 0.4317% (0.92 0.02 0.02) = 0.011% HG2 LYS+ 32 - HN VAL 47 13.08 +/- 3.54 4.384% * 0.1166% (0.25 0.02 0.02) = 0.006% HG2 LYS+ 81 - HN VAL 47 18.00 +/- 4.22 1.038% * 0.2836% (0.61 0.02 0.02) = 0.004% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 438 (3.08, 7.32, 122.31 ppm): 2 chemical-shift based assignments, quality = 0.525, support = 4.23, residual support = 46.9: * O HA VAL 47 - HN VAL 47 2.80 +/- 0.12 98.521% * 99.8696% (0.53 10.0 4.23 46.93) = 99.998% kept HB3 ASP- 25 - HN VAL 47 12.24 +/- 2.25 1.479% * 0.1304% (0.69 1.0 0.02 0.02) = 0.002% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 439 (8.48, 8.48, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 440 (4.37, 8.48, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 441 (4.78, 8.48, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 442 (1.76, 8.48, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 7 chemical-shift based assignments, quality = 0.996, support = 4.37, residual support = 42.9: * O HB3 LYS+ 72 - HN LYS+ 72 3.07 +/- 0.53 70.451% * 98.2939% (1.00 10.0 4.38 42.95) = 99.690% kept HB VAL 73 - HN LYS+ 72 6.10 +/- 0.95 14.871% * 1.4022% (0.17 1.0 1.63 14.85) = 0.300% kept HB2 LYS+ 66 - HN LYS+ 72 12.35 +/- 2.22 3.070% * 0.0787% (0.80 1.0 0.02 0.02) = 0.003% HB3 PRO 59 - HN LYS+ 72 18.55 +/- 4.88 2.956% * 0.0636% (0.65 1.0 0.02 0.02) = 0.003% HB3 ARG+ 84 - HN LYS+ 72 10.93 +/- 2.80 5.654% * 0.0195% (0.20 1.0 0.02 0.02) = 0.002% HB2 PRO 59 - HN LYS+ 72 17.87 +/- 4.54 2.182% * 0.0441% (0.45 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HN LYS+ 72 18.98 +/- 4.81 0.817% * 0.0981% (1.00 1.0 0.02 0.02) = 0.001% Distance limit 3.86 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 = 0.478, support = 2.76, residual support = 20.9: * QG2 VAL 94 - HN LYS+ 72 3.75 +/- 1.15 56.379% * 52.7413% (0.49 3.16 27.16) = 76.520% kept QD1 ILE 19 - HN LYS+ 72 6.54 +/- 1.76 25.893% * 21.7436% (0.41 1.54 0.46) = 14.488% kept HG12 ILE 19 - HN LYS+ 72 7.89 +/- 1.79 13.959% * 24.8531% (0.53 1.38 0.46) = 8.928% kept QG1 VAL 62 - HN LYS+ 72 14.67 +/- 3.84 3.769% * 0.6620% (0.96 0.02 0.12) = 0.064% Distance limit 4.35 A violated in 0 structures by 0.10 A, kept. Peak 446 (1.49, 7.96, 122.12 ppm): 5 chemical-shift based assignments, quality = 0.466, support = 4.3, residual support = 40.4: * O HB2 LYS+ 72 - HN LYS+ 72 3.00 +/- 0.49 48.787% * 67.9068% (0.45 10.0 4.39 42.95) = 83.919% kept HG3 LYS+ 72 - HN LYS+ 72 3.82 +/- 0.76 30.254% * 12.8743% (0.34 1.0 4.98 42.95) = 9.866% kept QB ALA 70 - HN LYS+ 72 4.63 +/- 0.84 14.454% * 15.3278% (0.96 1.0 2.10 1.63) = 5.612% kept HB3 LEU 67 - HN LYS+ 72 8.70 +/- 2.43 6.248% * 3.8053% (0.45 1.0 1.12 0.37) = 0.602% kept HD3 LYS+ 108 - HN LYS+ 72 22.96 +/- 5.41 0.257% * 0.0858% (0.57 1.0 0.02 0.02) = 0.001% Distance limit 4.25 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 = 0.813, support = 0.852, residual support = 1.41: T HN SER 69 - HN LYS+ 72 4.86 +/- 0.92 42.745% * 65.9260% (0.87 10.00 0.33 0.59) = 70.638% kept HN THR 95 - HN LYS+ 72 6.07 +/- 1.94 34.556% * 33.8272% (0.69 1.00 2.12 3.40) = 29.302% kept HN LYS+ 32 - HN LYS+ 72 9.25 +/- 3.17 21.063% * 0.1034% (0.22 1.00 0.02 0.02) = 0.055% HN ASN 57 - HN LYS+ 72 19.05 +/- 4.06 1.637% * 0.1434% (0.31 1.00 0.02 0.02) = 0.006% Distance limit 4.52 A violated in 0 structures by 0.11 A, kept. Peak 448 (4.57, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 4.6, residual support = 42.9: * O HA LYS+ 72 - HN LYS+ 72 2.91 +/- 0.02 77.514% * 99.8865% (1.00 10.0 4.60 42.95) = 99.991% kept HA LEU 17 - HN LYS+ 72 8.40 +/- 3.86 21.211% * 0.0308% (0.31 1.0 0.02 0.02) = 0.008% HA THR 79 - HN LYS+ 72 14.21 +/- 1.93 0.823% * 0.0341% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HN LYS+ 72 19.49 +/- 3.53 0.453% * 0.0486% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.45, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.642, support = 3.55, residual support = 14.6: * O HA1 GLY 71 - HN LYS+ 72 2.91 +/- 0.45 57.808% * 96.2866% (0.65 10.0 3.59 14.84) = 98.550% kept HB2 SER 69 - HN LYS+ 72 5.50 +/- 1.94 26.103% * 3.0670% (0.37 1.0 1.10 0.59) = 1.417% kept HA VAL 40 - HN LYS+ 72 11.75 +/- 3.28 3.801% * 0.1374% (0.92 1.0 0.02 0.02) = 0.009% HA VAL 62 - HN LYS+ 72 16.88 +/- 4.66 3.624% * 0.1137% (0.76 1.0 0.02 0.12) = 0.007% HD3 PRO 31 - HN LYS+ 72 9.51 +/- 2.65 4.070% * 0.0903% (0.61 1.0 0.02 0.02) = 0.007% HA VAL 80 - HN LYS+ 72 11.59 +/- 2.33 1.864% * 0.1475% (0.99 1.0 0.02 0.02) = 0.005% HA ILE 48 - HN LYS+ 72 12.96 +/- 3.76 2.136% * 0.0963% (0.65 1.0 0.02 0.02) = 0.004% HB THR 79 - HN LYS+ 72 14.87 +/- 2.15 0.594% * 0.0612% (0.41 1.0 0.02 0.02) = 0.001% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.12, 7.96, 122.12 ppm): 7 chemical-shift based assignments, quality = 0.599, support = 3.57, residual support = 14.6: * O HA2 GLY 71 - HN LYS+ 72 3.38 +/- 0.40 69.215% * 94.7876% (0.61 10.0 3.58 14.84) = 98.262% kept HA ALA 70 - HN LYS+ 72 5.18 +/- 0.72 25.138% * 4.5890% (0.20 1.0 2.97 1.63) = 1.728% kept HA THR 46 - HN LYS+ 72 13.42 +/- 2.71 2.099% * 0.1194% (0.76 1.0 0.02 0.02) = 0.004% HB THR 106 - HN LYS+ 72 22.30 +/- 5.05 0.990% * 0.1478% (0.94 1.0 0.02 0.02) = 0.002% HD2 PRO 59 - HN LYS+ 72 19.59 +/- 4.50 0.928% * 0.1251% (0.80 1.0 0.02 0.02) = 0.002% HA VAL 105 - HN LYS+ 72 19.89 +/- 4.65 1.131% * 0.0761% (0.49 1.0 0.02 0.02) = 0.001% HA ARG+ 53 - HN LYS+ 72 20.21 +/- 3.09 0.499% * 0.1549% (0.99 1.0 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.38, 8.39, 122.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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 = 5.21, residual support = 47.3: * O HA LEU 67 - HN ILE 68 2.60 +/- 0.30 100.000% *100.0000% (1.00 10.0 5.21 47.29) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 455 (0.90, 8.87, 121.88 ppm): 10 chemical-shift based assignments, quality = 0.908, support = 4.82, residual support = 44.0: * HG13 ILE 68 - HN ILE 68 4.18 +/- 0.44 23.789% * 53.8404% (0.90 5.69 42.76) = 52.888% kept QD1 LEU 67 - HN ILE 68 4.07 +/- 0.84 27.385% * 39.9285% (0.94 4.00 47.29) = 45.150% kept QG2 VAL 99 - HN ILE 68 8.58 +/- 2.92 11.329% * 2.1469% (0.31 0.66 0.13) = 1.004% kept QG2 VAL 47 - HN ILE 68 8.96 +/- 3.00 8.221% * 1.6093% (0.57 0.27 0.02) = 0.546% kept QG1 VAL 40 - HN ILE 68 8.67 +/- 1.65 4.033% * 1.6088% (0.49 0.31 0.02) = 0.268% kept QG1 VAL 47 - HN ILE 68 8.45 +/- 2.81 9.000% * 0.2069% (0.98 0.02 0.02) = 0.077% QG2 VAL 73 - HN ILE 68 7.90 +/- 2.87 12.523% * 0.0720% (0.34 0.02 8.98) = 0.037% QG1 VAL 80 - HN ILE 68 11.61 +/- 2.64 1.587% * 0.1831% (0.87 0.02 0.02) = 0.012% QG2 VAL 105 - HN ILE 68 14.93 +/- 2.57 1.090% * 0.2092% (0.99 0.02 0.02) = 0.009% QG2 VAL 87 - HN ILE 68 13.03 +/- 2.58 1.044% * 0.1949% (0.92 0.02 0.02) = 0.008% Distance limit 4.63 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 = 0.887, support = 2.47, residual support = 33.7: * HG LEU 67 - HN ILE 68 3.93 +/- 0.73 28.629% * 47.4913% (1.00 2.86 47.29) = 63.709% kept QD1 ILE 19 - HN ILE 68 4.95 +/- 1.45 20.627% * 23.0235% (0.73 1.91 10.82) = 22.253% kept HG12 ILE 19 - HN ILE 68 5.77 +/- 1.54 11.944% * 19.6610% (0.61 1.95 10.82) = 11.004% kept QG2 ILE 101 - HN ILE 68 8.88 +/- 2.47 6.576% * 4.4933% (0.83 0.32 0.02) = 1.385% kept QG2 ILE 48 - HN ILE 68 8.13 +/- 2.68 6.137% * 3.6858% (0.73 0.31 0.02) = 1.060% kept QG2 VAL 94 - HN ILE 68 7.05 +/- 1.81 10.491% * 1.0268% (0.65 0.10 0.02) = 0.505% kept HG LEU 74 - HN ILE 68 7.42 +/- 2.39 5.959% * 0.1365% (0.41 0.02 12.25) = 0.038% QG2 VAL 40 - HN ILE 68 8.78 +/- 1.92 5.148% * 0.0923% (0.28 0.02 0.02) = 0.022% HG2 PRO 59 - HN ILE 68 15.07 +/- 3.32 0.986% * 0.3313% (1.00 0.02 0.02) = 0.015% QG1 VAL 62 - HN ILE 68 11.64 +/- 2.75 3.503% * 0.0581% (0.17 0.02 0.02) = 0.010% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.63, 8.87, 121.88 ppm): 9 chemical-shift based assignments, quality = 0.976, support = 4.49, residual support = 38.3: * HB2 LEU 67 - HN ILE 68 3.45 +/- 0.92 42.031% * 57.5686% (1.00 5.08 47.29) = 80.467% kept HB ILE 100 - HN ILE 68 8.96 +/- 3.34 15.728% * 25.7129% (1.00 2.27 1.87) = 13.449% kept HG12 ILE 101 - HN ILE 68 10.26 +/- 3.38 10.589% * 8.6104% (1.00 0.76 0.02) = 3.032% kept HB3 MET 97 - HN ILE 68 7.16 +/- 1.91 12.020% * 7.4828% (0.25 2.65 0.71) = 2.991% kept HB3 LEU 17 - HN ILE 68 9.95 +/- 3.20 11.497% * 0.0773% (0.34 0.02 0.02) = 0.030% HG LEU 23 - HN ILE 68 12.82 +/- 2.15 1.440% * 0.2247% (0.99 0.02 0.02) = 0.011% HG3 LYS+ 78 - HN ILE 68 13.78 +/- 4.12 1.442% * 0.1967% (0.87 0.02 0.02) = 0.009% HB3 ARG+ 22 - HN ILE 68 11.20 +/- 2.14 2.413% * 0.0700% (0.31 0.02 0.30) = 0.006% HD3 LYS+ 32 - HN ILE 68 10.28 +/- 2.40 2.840% * 0.0565% (0.25 0.02 0.02) = 0.005% Distance limit 4.45 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 = 2.5, residual support = 9.2: HD3 LYS+ 20 - HN ILE 68 8.13 +/- 2.90 12.661% * 30.1647% (0.76 2.28 8.74) = 30.577% kept HG13 ILE 19 - HN ILE 68 4.56 +/- 1.70 26.111% * 11.8493% (0.17 3.91 10.82) = 24.771% kept HB2 LYS+ 20 - HN ILE 68 7.25 +/- 2.04 8.779% * 31.4258% (0.98 1.85 8.74) = 22.089% kept HB3 LYS+ 20 - HN ILE 68 7.49 +/- 2.36 10.794% * 25.4491% (0.76 1.92 8.74) = 21.994% kept QG2 THR 39 - HN ILE 68 7.54 +/- 2.36 11.821% * 0.3277% (0.94 0.02 0.02) = 0.310% kept QB ALA 42 - HN ILE 68 6.16 +/- 1.54 11.570% * 0.0963% (0.28 0.02 0.02) = 0.089% HG2 LYS+ 78 - HN ILE 68 14.46 +/- 4.26 2.742% * 0.2774% (0.80 0.02 0.02) = 0.061% QG2 THR 38 - HN ILE 68 8.04 +/- 2.20 7.714% * 0.0771% (0.22 0.02 0.02) = 0.048% QB ALA 91 - HN ILE 68 9.68 +/- 2.01 4.302% * 0.1182% (0.34 0.02 0.02) = 0.041% QB ALA 37 - HN ILE 68 11.08 +/- 2.15 1.613% * 0.0771% (0.22 0.02 0.02) = 0.010% HG3 ARG+ 22 - HN ILE 68 11.85 +/- 2.01 1.218% * 0.0686% (0.20 0.02 0.30) = 0.007% HG3 LYS+ 81 - HN ILE 68 17.23 +/- 3.36 0.676% * 0.0686% (0.20 0.02 0.02) = 0.004% Distance limit 4.88 A violated in 0 structures by 0.01 A, kept. Peak 459 (1.19, 8.87, 121.88 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 6.11, residual support = 42.5: * O HB ILE 68 - HN ILE 68 2.58 +/- 0.49 79.582% * 95.5870% (1.00 10.0 6.14 42.76) = 99.475% kept HB3 LYS+ 66 - HN ILE 68 6.65 +/- 0.81 9.222% * 4.2896% (0.65 1.0 1.39 0.02) = 0.517% kept HB2 LEU 74 - HN ILE 68 7.56 +/- 2.99 9.969% * 0.0580% (0.61 1.0 0.02 12.25) = 0.008% QG2 THR 106 - HN ILE 68 17.64 +/- 2.70 0.466% * 0.0465% (0.49 1.0 0.02 0.02) = 0.000% HG3 PRO 59 - HN ILE 68 14.59 +/- 3.17 0.762% * 0.0189% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 460 (9.45, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 0.25, residual support = 2.28: * T HN HIS+ 98 - HN ILE 68 8.67 +/- 2.29 100.000% *100.0000% (0.52 10.00 0.25 2.28) = 100.000% kept Distance limit 5.07 A violated in 14 structures by 3.64 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 462 (8.26, 8.28, 122.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 463 (8.25, 8.26, 122.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 464 (3.90, 8.26, 122.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 465 (4.78, 8.26, 122.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 466 (2.72, 8.26, 122.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 467 (4.78, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 468 (0.94, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (4.79, 8.26, 121.80 ppm): 1 chemical-shift based assignment, quality = 0.0601, support = 0.02, residual support = 0.02: HA GLU- 107 - HN VAL 94 25.50 +/- 7.25 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 4.60 A violated in 19 structures by 20.90 A, eliminated. Peak unassigned. Peak 471 (2.84, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 472 (4.36, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 473 (4.47, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.34, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 475 (4.79, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 476 (2.06, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 477 (1.75, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 478 (8.16, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 479 (1.94, 8.34, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 480 (8.34, 8.34, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 481 (4.21, 8.34, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 482 (2.22, 8.34, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 8 chemical-shift based assignments, quality = 0.752, support = 0.35, residual support = 4.27: HB3 LEU 17 - HN LEU 90 10.37 +/- 7.58 27.662% * 36.1254% (0.94 0.24 7.32) = 57.473% kept HB3 LYS+ 32 - HN LEU 90 15.97 +/- 6.39 12.274% * 41.9126% (0.37 0.69 0.18) = 29.588% kept HD3 LYS+ 32 - HN LEU 90 16.10 +/- 6.21 10.493% * 12.7589% (0.87 0.09 0.18) = 7.700% kept HG3 LYS+ 78 - HN LEU 90 16.47 +/- 2.95 9.754% * 2.6859% (0.83 0.02 0.02) = 1.507% kept HB2 LEU 67 - HN LEU 90 14.49 +/- 3.65 13.425% * 1.6918% (0.53 0.02 0.02) = 1.306% kept HG12 ILE 101 - HN LEU 90 17.54 +/- 4.51 9.564% * 1.6918% (0.53 0.02 0.02) = 0.931% kept HG LEU 23 - HN LEU 90 19.35 +/- 5.26 9.884% * 1.4417% (0.45 0.02 0.02) = 0.820% kept HB ILE 100 - HN LEU 90 17.14 +/- 3.40 6.943% * 1.6918% (0.53 0.02 0.02) = 0.676% kept Distance limit 3.70 A violated in 11 structures by 3.54 A, kept. Peak 492 (4.29, 7.88, 121.81 ppm): 11 chemical-shift based assignments, quality = 0.997, support = 3.3, residual support = 16.4: * O HA LEU 90 - HN LEU 90 2.86 +/- 0.08 69.341% * 96.2973% (1.00 10.0 3.31 16.44) = 99.502% kept HA ALA 91 - HN LEU 90 5.64 +/- 0.46 10.016% * 3.2486% (0.57 1.0 1.19 14.66) = 0.485% kept HA ARG+ 84 - HN LEU 90 8.22 +/- 2.30 7.094% * 0.0396% (0.41 1.0 0.02 0.02) = 0.004% HA SER 85 - HN LEU 90 7.96 +/- 1.87 5.477% * 0.0507% (0.53 1.0 0.02 0.02) = 0.004% HA ILE 29 - HN LEU 90 15.74 +/- 5.37 2.541% * 0.0396% (0.41 1.0 0.02 0.02) = 0.001% HA THR 106 - HN LEU 90 24.79 +/- 6.40 0.714% * 0.0929% (0.96 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN LEU 90 21.24 +/- 5.93 1.094% * 0.0507% (0.53 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN LEU 90 17.86 +/- 4.47 1.133% * 0.0432% (0.45 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN LEU 90 15.59 +/- 3.99 1.826% * 0.0169% (0.17 1.0 0.02 2.99) = 0.000% HA PRO 104 - HN LEU 90 22.38 +/- 4.72 0.324% * 0.0699% (0.73 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LEU 90 21.95 +/- 6.44 0.442% * 0.0507% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.68, 7.88, 121.81 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 2.26, residual support = 6.68: O HA ASN 89 - HN LEU 90 2.93 +/- 0.42 91.240% * 99.7360% (0.92 10.0 2.26 6.68) = 99.992% kept HA TYR 83 - HN LEU 90 10.47 +/- 2.13 3.095% * 0.1022% (0.94 1.0 0.02 0.02) = 0.003% HA THR 61 - HN LEU 90 18.86 +/- 6.53 3.265% * 0.0902% (0.83 1.0 0.02 0.02) = 0.003% HA ASP- 36 - HN LEU 90 19.80 +/- 4.90 0.818% * 0.0526% (0.49 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 90 14.15 +/- 3.76 1.582% * 0.0189% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 494 (8.29, 7.88, 121.81 ppm): 4 chemical-shift based assignments, quality = 0.763, support = 3.06, residual support = 9.57: * HN ASN 89 - HN LEU 90 3.29 +/- 0.87 64.483% * 46.5653% (0.76 2.92 6.68) = 63.745% kept HN ALA 91 - HN LEU 90 4.49 +/- 0.16 32.336% * 52.7815% (0.76 3.31 14.66) = 36.232% kept HN ASP- 28 - HN LEU 90 18.00 +/- 4.98 1.841% * 0.4168% (1.00 0.02 0.02) = 0.016% HN VAL 99 - HN LEU 90 16.47 +/- 3.53 1.341% * 0.2365% (0.57 0.02 0.02) = 0.007% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.87, 7.88, 121.81 ppm): 6 chemical-shift based assignments, quality = 0.92, support = 1.77, residual support = 16.4: * QD1 LEU 90 - HN LEU 90 2.99 +/- 0.97 83.808% * 95.9519% (0.92 1.77 16.44) = 99.838% kept QG2 VAL 47 - HN LEU 90 12.60 +/- 4.50 7.674% * 0.8520% (0.73 0.02 0.02) = 0.081% QG2 ILE 100 - HN LEU 90 14.84 +/- 3.02 2.222% * 1.1099% (0.94 0.02 0.02) = 0.031% HB ILE 101 - HN LEU 90 18.14 +/- 3.92 2.737% * 0.6643% (0.57 0.02 0.02) = 0.023% QG1 VAL 80 - HN LEU 90 12.81 +/- 1.91 2.365% * 0.4824% (0.41 0.02 0.02) = 0.014% QG1 VAL 40 - HN LEU 90 15.80 +/- 2.89 1.194% * 0.9395% (0.80 0.02 0.02) = 0.014% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.80, 7.88, 121.81 ppm): 3 chemical-shift based assignments, quality = 0.837, support = 2.39, residual support = 6.33: * HB3 ASN 89 - HN LEU 90 3.45 +/- 1.00 81.949% * 77.0812% (0.83 2.49 6.68) = 94.595% kept HE3 LYS+ 32 - HN LEU 90 16.08 +/- 6.22 16.197% * 22.2036% (0.90 0.67 0.18) = 5.386% kept HA2 GLY 58 - HN LEU 90 22.78 +/- 6.75 1.854% * 0.7152% (0.96 0.02 0.02) = 0.020% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 497 (4.81, 7.88, 121.81 ppm): 2 chemical-shift based assignments, quality = 0.708, support = 0.02, residual support = 0.02: HA MET 97 - HN LEU 90 15.09 +/- 2.30 70.901% * 38.0155% (0.57 0.02 0.02) = 59.909% kept HA GLU- 107 - HN LEU 90 25.89 +/- 7.99 29.099% * 61.9845% (0.92 0.02 0.02) = 40.091% kept Distance limit 5.00 A violated in 20 structures by 9.01 A, eliminated. Peak unassigned. Peak 500 (2.11, 9.30, 121.49 ppm): 9 chemical-shift based assignments, quality = 0.348, support = 4.61, residual support = 31.4: * HB2 ASP- 28 - HN ILE 29 3.73 +/- 0.52 54.306% * 81.0781% (0.34 4.67 31.81) = 98.555% kept HG3 GLU- 56 - HN ILE 29 13.58 +/- 3.58 2.570% * 14.5211% (0.98 0.29 0.02) = 0.835% kept HB3 LEU 43 - HN ILE 29 7.49 +/- 2.14 13.778% * 0.9816% (0.96 0.02 0.02) = 0.303% kept HB3 GLU- 75 - HN ILE 29 13.16 +/- 3.85 5.208% * 0.9631% (0.95 0.02 0.02) = 0.112% kept HB2 LEU 43 - HN ILE 29 7.22 +/- 1.80 11.411% * 0.2828% (0.28 0.02 0.02) = 0.072% HB VAL 47 - HN ILE 29 10.74 +/- 2.12 5.156% * 0.3470% (0.34 0.02 0.02) = 0.040% HB VAL 87 - HN ILE 29 17.03 +/- 5.14 1.578% * 1.0081% (0.99 0.02 0.02) = 0.036% HB VAL 65 - HN ILE 29 13.37 +/- 3.54 2.186% * 0.6169% (0.61 0.02 0.02) = 0.030% HG3 GLN 102 - HN ILE 29 12.73 +/- 3.46 3.807% * 0.2013% (0.20 0.02 0.02) = 0.017% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 502 (1.55, 9.30, 121.49 ppm): 10 chemical-shift based assignments, quality = 0.967, support = 5.41, residual support = 68.1: * HG13 ILE 29 - HN ILE 29 3.88 +/- 0.64 51.645% * 69.5298% (1.00 5.83 74.43) = 90.313% kept HB3 LEU 23 - HN ILE 29 7.15 +/- 1.84 14.876% * 13.7103% (0.73 1.58 10.96) = 5.130% kept HG LEU 17 - HN ILE 29 10.66 +/- 4.03 13.925% * 11.4945% (0.57 1.70 7.22) = 4.026% kept QG2 THR 24 - HN ILE 29 9.74 +/- 1.01 4.320% * 4.3820% (0.98 0.37 0.02) = 0.476% kept HB ILE 19 - HN ILE 29 8.86 +/- 1.43 6.678% * 0.1255% (0.53 0.02 0.02) = 0.021% HB3 LEU 90 - HN ILE 29 15.73 +/- 5.03 2.813% * 0.2339% (0.98 0.02 0.02) = 0.017% HD3 LYS+ 60 - HN ILE 29 13.71 +/- 2.26 1.790% * 0.1544% (0.65 0.02 0.02) = 0.007% HG3 LYS+ 60 - HN ILE 29 13.32 +/- 1.93 1.838% * 0.1161% (0.49 0.02 0.02) = 0.005% QG2 VAL 80 - HN ILE 29 15.57 +/- 3.01 1.543% * 0.0896% (0.37 0.02 0.02) = 0.003% HD3 LYS+ 81 - HN ILE 29 20.46 +/- 4.54 0.573% * 0.1639% (0.69 0.02 0.02) = 0.002% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 503 (0.95, 9.30, 121.49 ppm): 9 chemical-shift based assignments, quality = 0.983, support = 6.39, residual support = 73.7: * HG12 ILE 29 - HN ILE 29 2.81 +/- 0.82 52.739% * 45.0669% (0.98 6.43 74.43) = 62.773% kept QG2 ILE 29 - HN ILE 29 3.60 +/- 0.36 29.566% * 46.2782% (1.00 6.47 74.43) = 36.137% kept QD1 LEU 17 - HN ILE 29 9.53 +/- 3.42 4.964% * 8.0531% (0.73 1.55 7.22) = 1.056% kept HG12 ILE 68 - HN ILE 29 7.85 +/- 2.37 5.472% * 0.1430% (1.00 0.02 0.02) = 0.021% QG2 VAL 62 - HN ILE 29 14.11 +/- 3.98 1.505% * 0.1417% (0.99 0.02 0.02) = 0.006% QG1 VAL 105 - HN ILE 29 14.61 +/- 3.33 0.900% * 0.1093% (0.76 0.02 0.02) = 0.003% QG2 VAL 99 - HN ILE 29 10.37 +/- 2.42 2.407% * 0.0357% (0.25 0.02 0.02) = 0.002% QG2 VAL 73 - HN ILE 29 11.69 +/- 3.21 2.017% * 0.0318% (0.22 0.02 0.02) = 0.002% HG3 LYS+ 63 - HN ILE 29 17.31 +/- 3.19 0.430% * 0.1402% (0.98 0.02 0.02) = 0.002% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 504 (8.93, 9.30, 121.49 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 2.98, residual support = 39.8: * T HN PHE 21 - HN ILE 29 3.19 +/- 1.41 57.037% * 85.2861% (0.73 10.00 2.77 43.46) = 89.317% kept HN ARG+ 22 - HN ILE 29 4.31 +/- 1.26 39.845% * 14.5986% (0.53 1.00 4.72 8.91) = 10.680% kept HN GLN 102 - HN ILE 29 12.21 +/- 3.69 2.011% * 0.0441% (0.37 1.00 0.02 0.02) = 0.002% HN THR 96 - HN ILE 29 12.93 +/- 2.74 1.106% * 0.0712% (0.61 1.00 0.02 0.02) = 0.001% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 505 (2.97, 9.30, 121.49 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 2.51, residual support = 43.4: * HB2 PHE 21 - HN ILE 29 3.77 +/- 1.04 91.739% * 95.3562% (0.87 2.52 43.46) = 99.786% kept HE3 LYS+ 55 - HN ILE 29 13.85 +/- 3.90 4.022% * 4.2846% (0.28 0.35 0.20) = 0.197% kept HB3 ASN 76 - HN ILE 29 16.66 +/- 4.66 4.239% * 0.3592% (0.41 0.02 0.02) = 0.017% Distance limit 5.01 A violated in 0 structures by 0.06 A, kept. Peak 506 (1.37, 8.21, 121.57 ppm): 10 chemical-shift based assignments, quality = 0.602, support = 2.59, residual support = 15.2: QB ALA 91 - HN VAL 94 4.07 +/- 0.76 60.272% * 80.9160% (0.60 2.64 15.55) = 97.921% kept HB3 LYS+ 20 - HN VAL 94 12.63 +/- 2.89 5.691% * 13.1973% (0.79 0.33 0.21) = 1.508% kept HG13 ILE 19 - HN VAL 94 10.94 +/- 1.51 6.193% * 2.2488% (0.41 0.11 0.02) = 0.280% kept QG2 THR 39 - HN VAL 94 13.52 +/- 3.21 7.924% * 0.7397% (0.73 0.02 0.02) = 0.118% kept HB2 LYS+ 20 - HN VAL 94 12.60 +/- 2.63 4.309% * 0.6951% (0.68 0.02 0.21) = 0.060% HD3 LYS+ 20 - HN VAL 94 13.35 +/- 3.08 5.979% * 0.2733% (0.27 0.02 0.21) = 0.033% HG2 LYS+ 78 - HN VAL 94 16.14 +/- 3.04 1.668% * 0.7996% (0.78 0.02 0.02) = 0.027% HG3 LYS+ 81 - HN VAL 94 16.03 +/- 3.91 2.591% * 0.4537% (0.45 0.02 0.02) = 0.024% HG3 LYS+ 20 - HN VAL 94 12.92 +/- 2.49 4.011% * 0.2228% (0.22 0.02 0.21) = 0.018% HG3 ARG+ 22 - HN VAL 94 18.02 +/- 2.93 1.361% * 0.4537% (0.45 0.02 0.02) = 0.012% Distance limit 4.30 A violated in 1 structures by 0.13 A, kept. Peak 507 (4.27, 8.21, 121.57 ppm): 12 chemical-shift based assignments, quality = 0.685, support = 3.53, residual support = 11.8: HA ALA 91 - HN VAL 94 5.28 +/- 1.18 29.482% * 60.3329% (0.78 3.86 15.55) = 73.553% kept HA LEU 90 - HN VAL 94 6.89 +/- 1.98 23.618% * 21.3330% (0.33 3.21 1.67) = 20.835% kept HA SER 85 - HN VAL 94 11.44 +/- 2.98 9.461% * 5.7787% (0.79 0.36 0.33) = 2.261% kept HA ARG+ 84 - HN VAL 94 10.49 +/- 3.18 7.784% * 6.8391% (0.81 0.42 0.02) = 2.201% kept HA VAL 65 - HN VAL 94 16.21 +/- 3.65 5.418% * 4.2378% (0.80 0.26 0.02) = 0.949% kept HA GLU- 56 - HN VAL 94 21.69 +/- 5.99 9.099% * 0.2094% (0.52 0.02 0.02) = 0.079% HA THR 106 - HN VAL 94 24.31 +/- 6.35 9.225% * 0.1832% (0.46 0.02 0.02) = 0.070% HA GLU- 75 - HN VAL 94 13.32 +/- 1.76 1.606% * 0.2807% (0.70 0.02 0.02) = 0.019% HD3 PRO 59 - HN VAL 94 21.75 +/- 5.45 1.082% * 0.3172% (0.79 0.02 0.02) = 0.014% HA PRO 52 - HN VAL 94 22.42 +/- 4.28 0.826% * 0.3172% (0.79 0.02 0.02) = 0.011% HA PRO 59 - HN VAL 94 20.72 +/- 5.58 1.634% * 0.0807% (0.20 0.02 0.02) = 0.005% HA LYS+ 108 - HN VAL 94 26.16 +/- 7.75 0.764% * 0.0900% (0.22 0.02 0.02) = 0.003% Reference assignment not found: HA VAL 94 - HN VAL 94 Distance limit 3.34 A violated in 3 structures by 1.02 A, kept. Peak 508 (0.80, 8.21, 121.57 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 3.04, residual support = 12.5: * QG1 VAL 94 - HN VAL 94 2.37 +/- 0.76 56.056% * 28.8523% (0.30 3.92 18.80) = 60.510% kept QB ALA 93 - HN VAL 94 3.75 +/- 0.07 19.489% * 35.8462% (0.79 1.83 3.42) = 26.137% kept QD2 LEU 17 - HN VAL 94 8.41 +/- 4.73 14.412% * 18.4373% (0.48 1.55 1.81) = 9.942% kept QD2 LEU 90 - HN VAL 94 7.29 +/- 1.98 5.538% * 16.1649% (0.57 1.13 1.67) = 3.350% kept QD2 LEU 67 - HN VAL 94 9.63 +/- 3.08 3.741% * 0.3714% (0.74 0.02 0.02) = 0.052% QD1 ILE 100 - HN VAL 94 11.60 +/- 1.80 0.763% * 0.3279% (0.66 0.02 0.02) = 0.009% Distance limit 4.17 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 (0.73) kept Peak 510 (1.80, 8.21, 121.57 ppm): 7 chemical-shift based assignments, quality = 0.391, support = 2.27, residual support = 25.6: HD3 LYS+ 72 - HN VAL 94 3.46 +/- 1.33 67.896% * 66.6055% (0.38 2.38 27.16) = 94.414% kept HG2 PRO 31 - HN VAL 94 11.73 +/- 3.73 8.113% * 17.4998% (0.60 0.40 0.02) = 2.964% kept HB3 LYS+ 63 - HN VAL 94 19.28 +/- 6.14 15.831% * 4.4336% (0.71 0.09 0.02) = 1.465% kept HB VAL 73 - HN VAL 94 9.48 +/- 1.75 6.050% * 8.8342% (0.18 0.69 0.02) = 1.116% kept HB3 LYS+ 108 - HN VAL 94 25.60 +/- 7.18 0.772% * 1.1462% (0.78 0.02 0.02) = 0.018% HB3 LYS+ 44 - HN VAL 94 17.96 +/- 2.96 0.745% * 1.1260% (0.77 0.02 0.02) = 0.018% HB3 ARG+ 53 - HN VAL 94 22.27 +/- 3.35 0.592% * 0.3546% (0.24 0.02 0.02) = 0.004% Reference assignment not found: HB VAL 94 - HN VAL 94 Distance limit 4.03 A violated in 0 structures by 0.05 A, kept. Peak 512 (1.69, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.85, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (1.77, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.25, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.36, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (1.37, 8.22, 121.46 ppm): 20 chemical-shift based assignments, quality = 0.384, support = 2.6, residual support = 15.3: QB ALA 91 - HN VAL 94 4.07 +/- 0.76 45.519% * 79.3343% (0.38 2.64 15.55) = 98.225% kept HB3 LYS+ 20 - HN VAL 94 12.63 +/- 2.89 2.939% * 12.3219% (0.48 0.33 0.21) = 0.985% kept HG13 ILE 19 - HN VAL 94 10.94 +/- 1.51 4.706% * 2.2645% (0.27 0.11 0.02) = 0.290% kept HG2 LYS+ 78 - HN VAL 105 19.21 +/- 9.71 13.542% * 0.3818% (0.24 0.02 0.02) = 0.141% kept QG2 THR 39 - HN VAL 94 13.52 +/- 3.21 6.220% * 0.6725% (0.43 0.02 0.02) = 0.114% kept QB ALA 91 - HN VAL 105 18.06 +/- 4.86 6.298% * 0.3084% (0.20 0.02 0.02) = 0.053% HB2 LYS+ 20 - HN VAL 94 12.60 +/- 2.63 2.648% * 0.6263% (0.40 0.02 0.21) = 0.045% HG2 LYS+ 78 - HN VAL 94 16.14 +/- 3.04 1.161% * 0.7432% (0.48 0.02 0.02) = 0.023% HG3 LYS+ 81 - HN VAL 94 16.03 +/- 3.91 1.689% * 0.4548% (0.29 0.02 0.02) = 0.021% HD3 LYS+ 20 - HN VAL 94 13.35 +/- 3.08 2.397% * 0.2314% (0.15 0.02 0.21) = 0.015% HG3 LYS+ 20 - HN VAL 94 12.92 +/- 2.49 2.074% * 0.2314% (0.15 0.02 0.21) = 0.013% HB3 LYS+ 20 - HN VAL 105 15.50 +/- 2.87 1.196% * 0.3843% (0.25 0.02 0.02) = 0.012% HB2 LYS+ 20 - HN VAL 105 15.17 +/- 2.74 1.395% * 0.3217% (0.21 0.02 0.02) = 0.012% HG3 ARG+ 22 - HN VAL 105 17.01 +/- 4.15 1.910% * 0.2336% (0.15 0.02 0.02) = 0.012% HG3 ARG+ 22 - HN VAL 94 18.02 +/- 2.93 0.817% * 0.4548% (0.29 0.02 0.02) = 0.010% QG2 THR 39 - HN VAL 105 16.77 +/- 3.74 0.998% * 0.3454% (0.22 0.02 0.02) = 0.009% HG13 ILE 19 - HN VAL 105 17.20 +/- 2.98 0.880% * 0.2181% (0.14 0.02 0.02) = 0.005% HD3 LYS+ 20 - HN VAL 105 14.26 +/- 2.50 1.604% * 0.1189% (0.08 0.02 0.02) = 0.005% HG3 LYS+ 81 - HN VAL 105 22.94 +/- 8.51 0.745% * 0.2336% (0.15 0.02 0.02) = 0.005% HG3 LYS+ 20 - HN VAL 105 15.11 +/- 2.67 1.261% * 0.1189% (0.08 0.02 0.02) = 0.004% Distance limit 4.72 A violated in 0 structures by 0.02 A, kept. Peak 518 (1.86, 8.22, 121.46 ppm): 12 chemical-shift based assignments, quality = 0.269, support = 3.51, residual support = 13.5: O HB2 PRO 104 - HN VAL 105 3.88 +/- 0.66 39.845% * 70.0190% (0.21 10.0 3.10 7.76) = 70.517% kept HB3 LYS+ 72 - HN VAL 94 3.87 +/- 1.21 39.587% * 29.4398% (0.40 1.0 4.49 27.16) = 29.458% kept HB3 ARG+ 84 - HN VAL 94 11.18 +/- 3.62 3.419% * 0.0765% (0.23 1.0 0.02 0.02) = 0.007% HB3 LYS+ 72 - HN VAL 105 19.68 +/- 4.88 3.246% * 0.0674% (0.21 1.0 0.02 0.02) = 0.006% HB2 PRO 104 - HN VAL 94 22.03 +/- 4.56 0.913% * 0.1363% (0.42 1.0 0.02 0.02) = 0.003% HB3 PRO 59 - HN VAL 105 17.91 +/- 8.69 4.362% * 0.0249% (0.08 1.0 0.02 0.02) = 0.003% HB3 ARG+ 84 - HN VAL 105 20.14 +/- 6.82 1.843% * 0.0393% (0.12 1.0 0.02 0.02) = 0.002% HB2 LYS+ 66 - HN VAL 94 15.30 +/- 2.82 0.890% * 0.0705% (0.22 1.0 0.02 0.02) = 0.002% HB3 PRO 59 - HN VAL 94 20.87 +/- 5.86 1.013% * 0.0485% (0.15 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN VAL 105 17.60 +/- 8.09 2.795% * 0.0141% (0.04 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN VAL 105 16.57 +/- 5.16 1.022% * 0.0362% (0.11 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN VAL 94 20.25 +/- 5.68 1.065% * 0.0275% (0.08 1.0 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.83, 8.22, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.398, support = 3.65, residual support = 16.9: * QG1 VAL 94 - HN VAL 94 2.37 +/- 0.76 45.585% * 60.9289% (0.42 3.92 18.80) = 88.866% kept QD2 LEU 17 - HN VAL 94 8.41 +/- 4.73 11.796% * 17.9674% (0.31 1.55 1.81) = 6.781% kept QB ALA 93 - HN VAL 94 3.75 +/- 0.07 15.009% * 5.0535% (0.07 1.83 3.42) = 2.427% kept QD2 LEU 90 - HN VAL 94 7.29 +/- 1.98 4.624% * 10.7012% (0.25 1.13 1.67) = 1.583% kept QG1 VAL 94 - HN VAL 105 17.26 +/- 4.54 1.961% * 4.2299% (0.21 0.53 0.02) = 0.265% kept QD2 LEU 17 - HN VAL 105 15.21 +/- 5.96 13.289% * 0.1192% (0.16 0.02 0.02) = 0.051% QD2 LEU 67 - HN VAL 94 9.63 +/- 3.08 3.094% * 0.0997% (0.13 0.02 0.02) = 0.010% QD1 ILE 29 - HN VAL 105 13.41 +/- 3.13 1.163% * 0.1826% (0.24 0.02 0.02) = 0.007% HB ILE 101 - HN VAL 105 8.91 +/- 1.68 2.077% * 0.0629% (0.08 0.02 0.02) = 0.004% QD1 ILE 29 - HN VAL 94 14.17 +/- 2.39 0.307% * 0.3556% (0.48 0.02 0.02) = 0.003% QD2 LEU 67 - HN VAL 105 13.84 +/- 3.16 0.592% * 0.0512% (0.07 0.02 0.02) = 0.001% HB ILE 101 - HN VAL 94 16.65 +/- 2.13 0.216% * 0.1224% (0.16 0.02 0.02) = 0.001% QD2 LEU 90 - HN VAL 105 20.43 +/- 4.76 0.155% * 0.0969% (0.13 0.02 0.02) = 0.000% QB ALA 93 - HN VAL 105 20.46 +/- 4.17 0.132% * 0.0284% (0.04 0.02 0.02) = 0.000% Distance limit 4.57 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 (0.45) kept HN VAL 105 - HN VAL 105 (0.24) kept Peak 521 (4.34, 8.22, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.48, support = 2.69, residual support = 18.8: * O HA VAL 94 - HN VAL 94 2.91 +/- 0.03 86.822% * 99.6499% (0.48 10.0 2.69 18.80) = 99.992% kept HB THR 61 - HN VAL 94 18.52 +/- 6.54 4.209% * 0.0988% (0.48 1.0 0.02 0.02) = 0.005% HA VAL 94 - HN VAL 105 22.09 +/- 4.76 1.591% * 0.0512% (0.25 1.0 0.02 0.02) = 0.001% HB THR 61 - HN VAL 105 17.52 +/- 6.07 1.244% * 0.0507% (0.24 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN VAL 105 18.14 +/- 5.43 1.587% * 0.0290% (0.14 1.0 0.02 0.02) = 0.001% HA ILE 29 - HN VAL 94 15.57 +/- 3.12 1.086% * 0.0175% (0.08 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 17.91 +/- 5.11 1.441% * 0.0128% (0.06 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 94 20.43 +/- 2.76 0.314% * 0.0564% (0.27 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 105 15.91 +/- 3.48 1.346% * 0.0090% (0.04 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 19.92 +/- 2.93 0.360% * 0.0248% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.55, 8.22, 121.46 ppm): 8 chemical-shift based assignments, quality = 0.32, support = 0.837, residual support = 21.0: HA LYS+ 72 - HN VAL 94 5.30 +/- 1.51 40.710% * 59.6350% (0.29 0.98 27.16) = 75.713% kept HA LEU 17 - HN VAL 94 10.09 +/- 5.47 21.278% * 35.5159% (0.42 0.41 1.81) = 23.568% kept HA LEU 17 - HN VAL 105 17.61 +/- 5.74 11.427% * 0.8950% (0.21 0.02 0.02) = 0.319% kept HA THR 79 - HN VAL 105 19.79 +/- 8.79 3.907% * 0.9253% (0.22 0.02 0.02) = 0.113% kept HA THR 79 - HN VAL 94 15.71 +/- 2.73 1.809% * 1.8013% (0.43 0.02 0.02) = 0.102% kept HA LYS+ 78 - HN VAL 105 18.58 +/- 9.37 15.744% * 0.2042% (0.05 0.02 0.02) = 0.100% kept HA LYS+ 72 - HN VAL 105 19.39 +/- 5.24 3.068% * 0.6258% (0.15 0.02 0.02) = 0.060% HA LYS+ 78 - HN VAL 94 16.56 +/- 2.20 2.055% * 0.3975% (0.10 0.02 0.02) = 0.025% Distance limit 5.19 A violated in 1 structures by 0.23 A, kept. Peak 523 (2.88, 8.22, 121.46 ppm): 6 chemical-shift based assignments, quality = 0.29, support = 0.02, residual support = 0.02: HB3 ASN 57 - HN VAL 105 17.16 +/-10.21 27.383% * 25.3972% (0.24 0.02 0.02) = 40.800% kept HB3 ASN 57 - HN VAL 94 24.12 +/- 6.10 12.593% * 49.4414% (0.48 0.02 0.02) = 36.527% kept HE3 LYS+ 81 - HN VAL 94 16.64 +/- 3.84 14.822% * 9.8717% (0.10 0.02 0.02) = 8.584% kept HB2 HIS+ 98 - HN VAL 94 13.78 +/- 1.50 20.837% * 6.7509% (0.07 0.02 0.02) = 8.253% kept HB2 HIS+ 98 - HN VAL 105 16.49 +/- 1.91 15.015% * 3.4678% (0.03 0.02 0.02) = 3.055% kept HE3 LYS+ 81 - HN VAL 105 24.06 +/- 8.55 9.350% * 5.0709% (0.05 0.02 0.02) = 2.782% kept Distance limit 5.50 A violated in 16 structures by 4.29 A, eliminated. Peak unassigned. Peak 524 (1.76, 8.22, 121.46 ppm): 12 chemical-shift based assignments, quality = 0.48, support = 2.67, residual support = 18.6: * O HB VAL 94 - HN VAL 94 3.19 +/- 0.51 58.054% * 91.9919% (0.48 10.0 2.69 18.80) = 97.951% kept HB3 GLU- 18 - HN VAL 94 9.70 +/- 5.46 14.858% * 7.3708% (0.48 1.0 1.61 10.89) = 2.009% kept HG2 PRO 31 - HN VAL 94 11.73 +/- 3.73 3.473% * 0.2829% (0.07 1.0 0.40 0.02) = 0.018% HB2 ARG+ 84 - HN VAL 94 11.27 +/- 3.60 6.429% * 0.0902% (0.47 1.0 0.02 0.02) = 0.011% HB2 ARG+ 84 - HN VAL 105 20.10 +/- 7.09 7.108% * 0.0463% (0.24 1.0 0.02 0.02) = 0.006% HB3 GLU- 18 - HN VAL 105 18.27 +/- 5.52 3.544% * 0.0471% (0.25 1.0 0.02 0.02) = 0.003% HB VAL 94 - HN VAL 105 21.21 +/- 5.09 1.117% * 0.0473% (0.25 1.0 0.02 0.02) = 0.001% HB3 GLU- 50 - HN VAL 105 16.09 +/- 5.58 2.404% * 0.0146% (0.08 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN VAL 105 16.84 +/- 6.56 1.331% * 0.0249% (0.13 1.0 0.02 0.02) = 0.001% HB3 GLU- 50 - HN VAL 94 18.25 +/- 3.11 0.630% * 0.0284% (0.15 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 94 22.27 +/- 3.35 0.332% * 0.0484% (0.25 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN VAL 105 16.54 +/- 3.19 0.721% * 0.0073% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.34 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): 4 chemical-shift based assignments, quality = 0.754, support = 0.02, residual support = 0.02: HG3 PRO 104 - HN LYS+ 32 17.95 +/- 4.42 22.752% * 42.0195% (0.92 0.02 0.02) = 41.417% kept HB2 LYS+ 108 - HN LYS+ 32 20.39 +/- 5.96 20.947% * 40.8230% (0.89 0.02 0.02) = 37.047% kept HG2 PRO 86 - HN LYS+ 32 17.00 +/- 4.18 32.683% * 10.1342% (0.22 0.02 0.02) = 14.349% kept HB VAL 105 - HN LYS+ 32 17.95 +/- 4.21 23.618% * 7.0234% (0.15 0.02 0.02) = 7.186% kept Distance limit 4.56 A violated in 20 structures by 7.97 A, eliminated. Peak unassigned. Peak 528 (1.58, 8.82, 121.40 ppm): 11 chemical-shift based assignments, quality = 0.749, support = 2.8, residual support = 42.5: * O HB3 LYS+ 32 - HN LYS+ 32 3.23 +/- 0.55 44.872% * 90.6256% (0.76 10.0 2.82 42.80) = 97.009% kept HD3 LYS+ 32 - HN LYS+ 32 4.63 +/- 1.02 22.450% * 4.2565% (0.28 1.0 2.58 42.80) = 2.280% kept HG LEU 17 - HN LYS+ 32 9.03 +/- 3.29 5.969% * 3.8574% (0.86 1.0 0.75 0.56) = 0.549% kept HB3 LEU 17 - HN LYS+ 32 8.38 +/- 3.03 6.593% * 0.7581% (0.20 1.0 0.65 0.56) = 0.119% kept HB ILE 19 - HN LYS+ 32 6.44 +/- 1.80 13.008% * 0.1064% (0.89 1.0 0.02 0.02) = 0.033% HB3 LEU 90 - HN LYS+ 32 14.31 +/- 6.02 2.229% * 0.0445% (0.37 1.0 0.02 0.18) = 0.002% HG3 LYS+ 60 - HN LYS+ 32 16.38 +/- 3.75 0.817% * 0.1095% (0.92 1.0 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN LYS+ 32 16.59 +/- 4.28 0.840% * 0.0950% (0.80 1.0 0.02 0.02) = 0.002% HG13 ILE 29 - HN LYS+ 32 9.61 +/- 1.18 2.168% * 0.0330% (0.28 1.0 0.02 0.02) = 0.002% HD3 LYS+ 81 - HN LYS+ 32 21.05 +/- 4.40 0.505% * 0.0906% (0.76 1.0 0.02 0.02) = 0.001% QG2 THR 24 - HN LYS+ 32 14.92 +/- 1.54 0.549% * 0.0235% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.46, 8.82, 121.40 ppm): 9 chemical-shift based assignments, quality = 0.96, support = 3.73, residual support = 42.8: * O HA LYS+ 32 - HN LYS+ 32 2.87 +/- 0.07 84.138% * 99.0478% (0.96 10.0 3.74 42.80) = 99.959% kept HA ILE 100 - HN LYS+ 32 10.37 +/- 2.86 5.852% * 0.4354% (1.00 1.0 0.08 0.02) = 0.031% HA VAL 99 - HN LYS+ 32 10.40 +/- 2.40 4.067% * 0.0822% (0.80 1.0 0.02 0.56) = 0.004% HA ILE 101 - HN LYS+ 32 12.66 +/- 3.10 2.330% * 0.1024% (0.99 1.0 0.02 0.53) = 0.003% HA GLU- 50 - HN LYS+ 32 13.70 +/- 2.74 1.058% * 0.0947% (0.92 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN LYS+ 32 17.47 +/- 3.97 0.831% * 0.1017% (0.99 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN LYS+ 32 17.09 +/- 3.79 0.671% * 0.0971% (0.94 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN LYS+ 32 16.93 +/- 3.45 0.606% * 0.0228% (0.22 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 32 17.11 +/- 1.67 0.448% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 530 (4.73, 8.82, 121.40 ppm): 3 chemical-shift based assignments, quality = 0.719, support = 3.34, residual support = 10.1: * O HA PRO 31 - HN LYS+ 32 2.44 +/- 0.38 86.145% * 93.3216% (0.72 10.0 3.35 10.20) = 98.988% kept HA2 GLY 30 - HN LYS+ 32 5.88 +/- 0.86 12.382% * 6.6346% (0.41 1.0 2.51 3.15) = 1.012% kept HA THR 39 - HN LYS+ 32 11.00 +/- 2.88 1.473% * 0.0438% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 4.78 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 = 0.355, support = 0.689, residual support = 0.495: HN LEU 17 - HN LYS+ 32 7.75 +/- 3.29 54.790% * 85.7356% (0.37 0.75 0.56) = 87.929% kept HN MET 97 - HN LYS+ 32 8.39 +/- 2.79 45.210% * 14.2644% (0.22 0.21 0.02) = 12.071% kept Distance limit 4.65 A violated in 9 structures by 1.62 A, kept. Peak 532 (7.31, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.641, support = 2.56, residual support = 36.1: QD PHE 34 - HN LYS+ 32 4.86 +/- 0.82 26.223% * 55.1549% (0.86 2.71 36.16) = 51.146% kept * HZ PHE 34 - HN LYS+ 32 4.87 +/- 2.09 29.172% * 28.6039% (0.41 2.96 36.16) = 29.508% kept QE PHE 34 - HN LYS+ 32 4.05 +/- 1.38 36.479% * 14.9224% (0.41 1.54 36.16) = 19.250% kept HN VAL 47 - HN LYS+ 32 12.62 +/- 2.90 2.588% * 0.4338% (0.92 0.02 0.02) = 0.040% HN ARG+ 84 - HN LYS+ 32 15.53 +/- 3.82 1.484% * 0.4445% (0.94 0.02 0.02) = 0.023% HN ILE 48 - HN LYS+ 32 12.80 +/- 2.80 2.453% * 0.2472% (0.52 0.02 0.61) = 0.021% HZ2 TRP 51 - HN LYS+ 32 14.79 +/- 2.43 1.600% * 0.1932% (0.41 0.02 0.02) = 0.011% Distance limit 5.24 A violated in 0 structures by 0.01 A, kept. Peak 535 (0.94, 8.30, 121.53 ppm): 9 chemical-shift based assignments, quality = 0.436, support = 3.38, residual support = 13.9: * QG2 VAL 99 - HN VAL 99 2.38 +/- 0.60 87.968% * 92.3082% (0.44 3.39 13.89) = 99.858% kept HG12 ILE 68 - HN VAL 99 9.82 +/- 2.07 3.774% * 1.0049% (0.80 0.02 0.13) = 0.047% QG2 ILE 29 - HN VAL 99 10.21 +/- 2.21 1.690% * 1.0049% (0.80 0.02 0.02) = 0.021% QD1 LEU 17 - HN VAL 99 11.36 +/- 2.39 1.595% * 1.0599% (0.85 0.02 0.02) = 0.021% HG12 ILE 29 - HN VAL 99 12.05 +/- 2.61 1.051% * 1.0813% (0.87 0.02 0.02) = 0.014% QG2 VAL 62 - HN VAL 99 14.53 +/- 4.02 1.018% * 1.0599% (0.85 0.02 0.02) = 0.013% QG1 VAL 105 - HN VAL 99 14.00 +/- 2.21 0.790% * 1.0813% (0.87 0.02 0.02) = 0.011% QG2 VAL 73 - HN VAL 99 11.58 +/- 2.51 1.474% * 0.5023% (0.40 0.02 0.02) = 0.009% HG3 LYS+ 63 - HN VAL 99 17.15 +/- 5.40 0.640% * 0.8972% (0.72 0.02 0.02) = 0.007% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 536 (2.16, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.582, support = 3.14, residual support = 13.9: * O HB VAL 99 - HN VAL 99 2.89 +/- 0.51 83.164% * 99.2893% (0.58 10.0 3.14 13.89) = 99.986% kept HB3 GLU- 75 - HN VAL 99 12.89 +/- 3.26 2.657% * 0.0778% (0.46 1.0 0.02 0.02) = 0.003% HB2 ASP- 28 - HN VAL 99 10.74 +/- 2.62 5.386% * 0.0342% (0.20 1.0 0.02 0.02) = 0.002% HB2 ASP- 82 - HN VAL 99 17.24 +/- 4.91 1.919% * 0.0931% (0.55 1.0 0.02 0.02) = 0.002% HG2 GLN 102 - HN VAL 99 12.02 +/- 1.33 1.606% * 0.0993% (0.58 1.0 0.02 0.02) = 0.002% HG2 PRO 104 - HN VAL 99 15.25 +/- 3.42 0.924% * 0.1521% (0.89 1.0 0.02 0.02) = 0.002% HG3 GLN 102 - HN VAL 99 12.05 +/- 1.18 1.631% * 0.0576% (0.34 1.0 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN VAL 99 17.79 +/- 3.72 0.799% * 0.0993% (0.58 1.0 0.02 0.02) = 0.001% HB3 PRO 104 - HN VAL 99 15.74 +/- 3.29 0.914% * 0.0631% (0.37 1.0 0.02 0.02) = 0.001% HB VAL 47 - HN VAL 99 16.44 +/- 3.16 1.002% * 0.0342% (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 537 (4.92, 8.30, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.895, support = 3.63, residual support = 21.9: * O HA HIS+ 98 - HN VAL 99 2.47 +/- 0.26 95.114% * 99.8107% (0.90 10.0 3.63 21.90) = 99.995% kept HA ALA 33 - HN VAL 99 11.42 +/- 2.70 3.734% * 0.0946% (0.85 1.0 0.02 0.02) = 0.004% HA GLN 102 - HN VAL 99 11.06 +/- 0.51 1.152% * 0.0946% (0.85 1.0 0.02 0.02) = 0.001% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 538 (3.15, 8.30, 121.53 ppm): 7 chemical-shift based assignments, quality = 0.685, support = 4.46, residual support = 21.9: * HB3 HIS+ 98 - HN VAL 99 3.64 +/- 0.65 67.446% * 98.0085% (0.69 4.47 21.90) = 99.851% kept HD3 PRO 35 - HN VAL 99 12.61 +/- 3.70 6.534% * 0.5744% (0.90 0.02 0.02) = 0.057% HB3 PHE 34 - HN VAL 99 10.94 +/- 2.74 6.876% * 0.3484% (0.54 0.02 0.02) = 0.036% HD3 ARG+ 84 - HN VAL 99 17.30 +/- 5.12 10.908% * 0.1773% (0.28 0.02 0.02) = 0.029% HE3 LYS+ 72 - HN VAL 99 12.66 +/- 3.22 5.301% * 0.1597% (0.25 0.02 0.02) = 0.013% HD2 ARG+ 53 - HN VAL 99 18.24 +/- 3.14 1.023% * 0.5543% (0.87 0.02 0.02) = 0.009% HE3 LYS+ 108 - HN VAL 99 21.40 +/- 6.01 1.912% * 0.1773% (0.28 0.02 0.02) = 0.005% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 539 (2.89, 8.30, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.177, support = 4.7, residual support = 21.9: * HB2 HIS+ 98 - HN VAL 99 3.58 +/- 0.91 97.050% * 97.4348% (0.18 4.70 21.90) = 99.955% kept HB3 ASN 57 - HN VAL 99 19.94 +/- 4.61 1.804% * 1.9825% (0.85 0.02 0.02) = 0.038% HE3 LYS+ 81 - HN VAL 99 22.30 +/- 4.50 1.146% * 0.5827% (0.25 0.02 0.02) = 0.007% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 540 (1.66, 8.30, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.708, support = 3.81, residual support = 4.54: HB3 MET 97 - HN VAL 99 5.65 +/- 0.73 53.311% * 66.5053% (0.72 4.19 5.33) = 80.448% kept HB3 ARG+ 22 - HN VAL 99 11.49 +/- 3.91 26.104% * 32.7686% (0.65 2.28 1.27) = 19.409% kept HG3 ARG+ 84 - HN VAL 99 16.82 +/- 4.68 13.847% * 0.3824% (0.87 0.02 0.02) = 0.120% kept HD3 LYS+ 55 - HN VAL 99 16.83 +/- 4.75 5.494% * 0.1352% (0.31 0.02 0.02) = 0.017% HB3 LYS+ 81 - HN VAL 99 20.29 +/- 3.79 1.245% * 0.2085% (0.47 0.02 0.02) = 0.006% Distance limit 4.98 A violated in 0 structures by 0.34 A, kept. Peak 541 (0.58, 8.31, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.515, support = 1.46, residual support = 2.86: QD1 ILE 101 - HN VAL 99 5.12 +/- 0.67 88.446% * 15.0055% (0.40 0.73 2.97) = 57.473% kept QD1 LEU 23 - HN VAL 99 11.72 +/- 2.27 11.554% * 84.9945% (0.68 2.44 2.70) = 42.527% kept Distance limit 5.39 A violated in 0 structures by 0.12 A, kept. Peak 542 (4.98, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.414, support = 0.02, residual support = 0.11: HA ILE 68 - HN VAL 99 9.60 +/- 2.35 59.020% * 75.0260% (0.47 0.02 0.13) = 81.227% kept HA PHE 34 - HN VAL 99 11.88 +/- 3.11 40.980% * 24.9740% (0.16 0.02 0.02) = 18.773% kept Distance limit 4.33 A violated in 17 structures by 4.34 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (1.61, 8.09, 121.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 547 (8.07, 8.08, 121.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 548 (2.21, 8.08, 121.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 549 (4.22, 8.08, 121.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 550 (1.61, 8.08, 121.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 551 (4.75, 8.08, 121.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 552 (4.45, 8.30, 121.27 ppm): 8 chemical-shift based assignments, quality = 0.688, support = 3.31, residual support = 13.9: * O HA VAL 99 - HN VAL 99 2.86 +/- 0.08 77.284% * 91.4809% (0.69 10.0 3.32 13.89) = 98.495% kept HA ILE 100 - HN VAL 99 5.24 +/- 0.28 13.203% * 8.1323% (0.55 1.0 2.22 11.39) = 1.496% kept HA ILE 101 - HN VAL 99 8.15 +/- 0.38 3.421% * 0.0764% (0.58 1.0 0.02 2.97) = 0.004% HA PRO 86 - HN VAL 99 19.10 +/- 5.43 2.565% * 0.0664% (0.50 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HN VAL 99 11.33 +/- 2.03 1.673% * 0.0592% (0.45 1.0 0.02 0.56) = 0.001% HA GLU- 50 - HN VAL 99 15.44 +/- 3.23 0.767% * 0.0883% (0.67 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN VAL 99 14.65 +/- 0.83 0.598% * 0.0555% (0.42 1.0 0.02 0.02) = 0.000% HB THR 24 - HN VAL 99 18.04 +/- 3.23 0.487% * 0.0410% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 553 (8.30, 8.30, 121.27 ppm): 1 diagonal assignment: * HN VAL 99 - HN VAL 99 (0.68) kept Peak 554 (2.02, 8.22, 121.12 ppm): 11 chemical-shift based assignments, quality = 0.8, support = 3.44, residual support = 24.3: * O HB VAL 105 - HN VAL 105 2.44 +/- 0.43 81.070% * 95.8248% (0.80 10.0 3.45 24.40) = 99.655% kept HB3 GLU- 107 - HN VAL 105 6.85 +/- 1.55 7.552% * 3.4365% (0.65 1.0 0.89 3.54) = 0.333% kept HG2 GLU- 64 - HN VAL 105 16.41 +/- 6.96 2.179% * 0.1105% (0.92 1.0 0.02 0.02) = 0.003% HB2 GLU- 18 - HN VAL 105 17.72 +/- 5.14 1.735% * 0.1038% (0.87 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN VAL 105 15.43 +/- 7.11 2.375% * 0.0488% (0.41 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN VAL 105 21.83 +/- 7.95 1.356% * 0.0822% (0.69 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN VAL 105 17.68 +/- 4.90 1.023% * 0.0958% (0.80 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN VAL 105 16.78 +/- 3.62 0.511% * 0.1155% (0.97 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN VAL 105 18.50 +/- 4.22 0.487% * 0.1155% (0.97 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN VAL 105 21.92 +/- 7.85 1.273% * 0.0333% (0.28 1.0 0.02 0.02) = 0.001% HB VAL 62 - HN VAL 105 18.57 +/- 6.03 0.440% * 0.0333% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.38, 8.22, 121.12 ppm): 8 chemical-shift based assignments, quality = 0.879, support = 0.02, residual support = 0.02: HA ASN 57 - HN VAL 105 16.56 +/- 9.41 19.935% * 15.7167% (0.95 0.02 0.02) = 23.560% kept HA TRP 51 - HN VAL 105 15.78 +/- 6.81 17.584% * 16.5777% (1.00 0.02 0.02) = 21.920% kept HA LYS+ 60 - HN VAL 105 16.67 +/- 7.03 12.567% * 14.4120% (0.87 0.02 0.02) = 13.620% kept HA ALA 37 - HN VAL 105 22.46 +/- 5.62 11.615% * 15.3372% (0.92 0.02 0.02) = 13.396% kept HA SER 88 - HN VAL 105 22.50 +/- 6.27 9.513% * 14.9005% (0.90 0.02 0.02) = 10.659% kept HA THR 38 - HN VAL 105 21.13 +/- 4.40 10.073% * 12.6973% (0.76 0.02 0.02) = 9.618% kept HA2 GLY 26 - HN VAL 105 17.91 +/- 5.11 9.176% * 7.4488% (0.45 0.02 0.02) = 5.140% kept HA1 GLY 26 - HN VAL 105 18.14 +/- 5.43 9.539% * 2.9097% (0.18 0.02 0.02) = 2.087% kept Reference assignment not found: HA ASN 89 - HN VAL 105 Distance limit 3.36 A violated in 16 structures by 5.32 A, eliminated. Peak unassigned. Peak 556 (0.89, 8.22, 121.12 ppm): 11 chemical-shift based assignments, quality = 0.922, support = 3.2, residual support = 24.4: * QG2 VAL 105 - HN VAL 105 2.90 +/- 0.57 77.616% * 95.9655% (0.92 3.20 24.40) = 99.907% kept QG1 VAL 80 - HN VAL 105 16.09 +/- 6.47 2.590% * 0.6270% (0.97 0.02 0.02) = 0.022% QG2 VAL 73 - HN VAL 105 14.98 +/- 5.80 7.690% * 0.1446% (0.22 0.02 0.02) = 0.015% QG1 VAL 47 - HN VAL 105 15.33 +/- 4.05 1.549% * 0.5826% (0.90 0.02 0.02) = 0.012% QG2 VAL 87 - HN VAL 105 18.82 +/- 5.66 1.325% * 0.5202% (0.80 0.02 0.02) = 0.009% QD1 LEU 67 - HN VAL 105 14.17 +/- 3.58 1.208% * 0.5427% (0.84 0.02 0.02) = 0.009% QG2 VAL 47 - HN VAL 105 15.66 +/- 4.15 1.313% * 0.4718% (0.73 0.02 0.02) = 0.008% QG2 ILE 100 - HN VAL 105 9.55 +/- 1.81 3.905% * 0.1002% (0.15 0.02 0.02) = 0.005% HG13 ILE 68 - HN VAL 105 16.27 +/- 3.32 0.776% * 0.4965% (0.76 0.02 0.02) = 0.005% QG1 VAL 40 - HN VAL 105 16.91 +/- 3.11 0.910% * 0.4203% (0.65 0.02 0.02) = 0.005% QG2 VAL 99 - HN VAL 105 12.86 +/- 1.71 1.119% * 0.1286% (0.20 0.02 0.02) = 0.002% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 557 (8.21, 8.22, 121.12 ppm): 1 diagonal assignment: * HN VAL 105 - HN VAL 105 (0.92) kept Peak 558 (2.16, 8.22, 121.12 ppm): 10 chemical-shift based assignments, quality = 0.562, support = 2.79, residual support = 7.75: * O HB3 PRO 104 - HN VAL 105 3.90 +/- 0.74 39.061% * 76.3819% (0.49 10.0 2.76 7.76) = 85.149% kept HG2 PRO 104 - HN VAL 105 4.96 +/- 0.57 22.479% * 23.0138% (1.00 1.0 2.93 7.76) = 14.764% kept HB3 LYS+ 78 - HN VAL 105 18.10 +/- 9.27 10.759% * 0.0888% (0.57 1.0 0.02 0.02) = 0.027% HG2 GLN 102 - HN VAL 105 8.59 +/- 1.69 6.802% * 0.1139% (0.73 1.0 0.02 0.02) = 0.022% HG3 GLN 102 - HN VAL 105 8.16 +/- 1.92 10.326% * 0.0484% (0.31 1.0 0.02 0.02) = 0.014% HB3 GLU- 75 - HN VAL 105 15.43 +/- 7.11 5.341% * 0.0764% (0.49 1.0 0.02 0.02) = 0.012% HB2 ASP- 82 - HN VAL 105 19.95 +/- 7.99 1.607% * 0.1078% (0.69 1.0 0.02 0.02) = 0.005% HB VAL 99 - HN VAL 105 14.82 +/- 2.24 1.512% * 0.1139% (0.73 1.0 0.02 0.02) = 0.005% HB2 ASP- 28 - HN VAL 105 16.53 +/- 4.37 1.352% * 0.0275% (0.18 1.0 0.02 0.02) = 0.001% HB VAL 47 - HN VAL 105 18.25 +/- 4.99 0.761% * 0.0275% (0.18 1.0 0.02 0.02) = 0.001% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.37, 8.22, 121.12 ppm): 11 chemical-shift based assignments, quality = 0.782, support = 0.02, residual support = 0.02: HG2 LYS+ 78 - HN VAL 105 19.21 +/- 9.71 14.505% * 13.7118% (0.98 0.02 0.02) = 21.774% kept HB3 LYS+ 20 - HN VAL 105 15.50 +/- 2.87 8.830% * 13.8650% (0.99 0.02 0.02) = 13.403% kept QG2 THR 39 - HN VAL 105 16.77 +/- 3.74 8.792% * 12.1343% (0.87 0.02 0.02) = 11.679% kept HB2 LYS+ 20 - HN VAL 105 15.17 +/- 2.74 9.442% * 11.2014% (0.80 0.02 0.02) = 11.579% kept HG3 ARG+ 22 - HN VAL 105 17.01 +/- 4.15 9.912% * 9.0494% (0.65 0.02 0.02) = 9.820% kept QB ALA 91 - HN VAL 105 18.06 +/- 4.86 7.065% * 11.6844% (0.84 0.02 0.02) = 9.038% kept HG3 LYS+ 81 - HN VAL 105 22.94 +/- 8.51 5.975% * 9.0494% (0.65 0.02 0.02) = 5.919% kept HG13 ILE 19 - HN VAL 105 17.20 +/- 2.98 5.796% * 8.4846% (0.61 0.02 0.02) = 5.384% kept HG3 LYS+ 20 - HN VAL 105 15.11 +/- 2.67 8.468% * 4.7717% (0.34 0.02 0.02) = 4.424% kept HD3 LYS+ 20 - HN VAL 105 14.26 +/- 2.50 10.375% * 3.8894% (0.28 0.02 0.02) = 4.418% kept HB2 LEU 17 - HN VAL 105 18.32 +/- 6.25 10.841% * 2.1584% (0.15 0.02 0.02) = 2.562% kept Distance limit 5.13 A violated in 15 structures by 3.63 A, eliminated. Peak unassigned. Peak 560 (4.10, 8.22, 121.12 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.19, residual support = 24.4: * O HA VAL 105 - HN VAL 105 2.89 +/- 0.05 74.794% * 94.7226% (1.00 10.0 3.20 24.40) = 99.452% kept HB THR 106 - HN VAL 105 6.60 +/- 0.64 7.646% * 5.0285% (0.69 1.0 1.55 21.89) = 0.540% kept HD2 PRO 59 - HN VAL 105 17.12 +/- 9.78 11.335% * 0.0166% (0.18 1.0 0.02 0.02) = 0.003% HA ALA 70 - HN VAL 105 19.66 +/- 5.42 2.238% * 0.0791% (0.84 1.0 0.02 0.02) = 0.002% HA THR 46 - HN VAL 105 17.32 +/- 4.78 1.172% * 0.0850% (0.90 1.0 0.02 0.02) = 0.001% HA ARG+ 53 - HN VAL 105 17.22 +/- 7.19 1.510% * 0.0536% (0.57 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN VAL 105 18.26 +/- 6.84 1.305% * 0.0146% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 561 (4.20, 8.06, 121.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 562 (1.95, 8.06, 121.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 563 (8.06, 8.06, 121.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 564 (0.82, 8.06, 121.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 565 (4.00, 8.06, 121.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 566 (1.70, 7.96, 121.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (4.75, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (0.90, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (7.31, 7.32, 121.07 ppm): 1 diagonal assignment: * HN ARG+ 84 - HN ARG+ 84 (0.94) kept Peak 571 (7.66, 7.32, 121.07 ppm): 1 chemical-shift based assignment, quality = 0.945, support = 3.94, residual support = 14.1: * T HN TYR 83 - HN ARG+ 84 3.10 +/- 0.47 100.000% *100.0000% (0.94 10.00 3.94 14.07) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.77, 7.32, 121.07 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 4.36, residual support = 36.0: * O HB2 ARG+ 84 - HN ARG+ 84 3.07 +/- 0.38 74.074% * 99.6253% (0.90 10.0 4.36 36.03) = 99.973% kept HB VAL 94 - HN ARG+ 84 10.53 +/- 3.29 16.726% * 0.0890% (0.80 1.0 0.02 0.02) = 0.020% HB3 GLU- 18 - HN ARG+ 84 14.26 +/- 4.48 3.181% * 0.0849% (0.76 1.0 0.02 0.02) = 0.004% HG2 PRO 31 - HN ARG+ 84 13.29 +/- 3.76 2.745% * 0.0498% (0.45 1.0 0.02 0.02) = 0.002% HB3 LYS+ 63 - HN ARG+ 84 18.67 +/- 5.39 1.435% * 0.0343% (0.31 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN ARG+ 84 19.63 +/- 3.91 0.474% * 0.0996% (0.90 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN ARG+ 84 23.35 +/- 7.78 1.366% * 0.0171% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.27, 7.32, 121.07 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 3.9, residual support = 35.5: * O HA ARG+ 84 - HN ARG+ 84 2.87 +/- 0.07 62.491% * 88.6061% (1.00 10.0 3.94 36.03) = 97.541% kept HA SER 85 - HN ARG+ 84 4.96 +/- 0.32 12.794% * 10.7788% (0.98 1.0 2.48 12.91) = 2.429% kept HA ALA 91 - HN ARG+ 84 9.12 +/- 3.30 8.056% * 0.0855% (0.96 1.0 0.02 0.02) = 0.012% HA VAL 65 - HN ARG+ 84 16.27 +/- 4.38 4.129% * 0.0884% (1.00 1.0 0.02 0.02) = 0.006% HA GLU- 75 - HN ARG+ 84 10.22 +/- 2.65 3.091% * 0.0769% (0.87 1.0 0.02 0.19) = 0.004% HA LEU 90 - HN ARG+ 84 9.07 +/- 2.61 6.048% * 0.0364% (0.41 1.0 0.02 0.02) = 0.004% HA THR 106 - HN ARG+ 84 22.00 +/- 6.92 1.184% * 0.0502% (0.57 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN ARG+ 84 19.94 +/- 4.64 0.324% * 0.0869% (0.98 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ARG+ 84 20.02 +/- 4.17 0.315% * 0.0869% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ARG+ 84 19.71 +/- 5.05 0.426% * 0.0573% (0.65 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ARG+ 84 24.01 +/- 8.10 0.726% * 0.0246% (0.28 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 84 19.07 +/- 4.38 0.416% * 0.0221% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.87, 7.32, 121.07 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 3.6, residual support = 36.0: * O HB3 ARG+ 84 - HN ARG+ 84 3.50 +/- 0.34 78.745% * 99.7381% (0.73 10.0 3.61 36.03) = 99.985% kept HB3 LYS+ 72 - HN ARG+ 84 9.63 +/- 2.37 7.039% * 0.0833% (0.61 1.0 0.02 0.02) = 0.007% HB2 LYS+ 66 - HN ARG+ 84 15.44 +/- 4.46 9.304% * 0.0342% (0.25 1.0 0.02 0.02) = 0.004% HB2 PRO 104 - HN ARG+ 84 19.77 +/- 6.09 1.716% * 0.0889% (0.65 1.0 0.02 0.02) = 0.002% HG2 GLU- 18 - HN ARG+ 84 15.16 +/- 3.51 1.592% * 0.0342% (0.25 1.0 0.02 0.02) = 0.001% HB3 PRO 59 - HN ARG+ 84 19.13 +/- 4.70 1.603% * 0.0212% (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 575 (1.66, 7.32, 121.07 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 4.32, residual support = 35.7: * HG3 ARG+ 84 - HN ARG+ 84 2.19 +/- 0.62 85.890% * 90.3016% (1.00 4.35 36.03) = 99.205% kept HB3 LYS+ 81 - HN ARG+ 84 7.05 +/- 1.41 6.876% * 8.7985% (0.37 1.13 0.02) = 0.774% kept HB3 ARG+ 22 - HN ARG+ 84 17.06 +/- 5.03 2.913% * 0.3601% (0.87 0.02 0.02) = 0.013% HB3 MET 97 - HN ARG+ 84 15.11 +/- 2.96 1.051% * 0.3832% (0.92 0.02 0.02) = 0.005% HG LEU 23 - HN ARG+ 84 17.80 +/- 5.39 2.804% * 0.0641% (0.15 0.02 0.02) = 0.002% HD3 LYS+ 55 - HN ARG+ 84 19.47 +/- 4.80 0.467% * 0.0924% (0.22 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 576 (4.65, 7.32, 121.07 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.16, residual support = 14.1: * O HA TYR 83 - HN ARG+ 84 2.95 +/- 0.47 97.662% * 99.4655% (0.34 10.0 4.16 14.07) = 99.993% kept HA LYS+ 20 - HN ARG+ 84 13.82 +/- 3.30 1.775% * 0.2909% (1.00 1.0 0.02 0.02) = 0.005% HA ASP- 36 - HN ARG+ 84 20.59 +/- 4.29 0.563% * 0.2436% (0.83 1.0 0.02 0.02) = 0.001% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 577 (3.68, 7.32, 121.07 ppm): 3 chemical-shift based assignments, quality = 0.985, support = 0.02, residual support = 0.02: * HA LYS+ 81 - HN ARG+ 84 6.65 +/- 1.58 82.295% * 34.4253% (0.99 0.02 0.02) = 82.709% kept HA SER 27 - HN ARG+ 84 18.17 +/- 5.03 12.448% * 34.4253% (0.99 0.02 0.02) = 12.511% kept HD2 PRO 52 - HN ARG+ 84 20.57 +/- 4.19 5.257% * 31.1493% (0.90 0.02 0.02) = 4.781% kept Distance limit 5.36 A violated in 9 structures by 1.48 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 578 (8.41, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (4.75, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 580 (2.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 581 (4.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (8.62, 8.63, 120.72 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (0.92) kept Peak 583 (4.27, 8.63, 120.72 ppm): 13 chemical-shift based assignments, quality = 0.986, support = 3.46, residual support = 11.4: * O HA ARG+ 84 - HN SER 85 2.36 +/- 0.14 56.040% * 49.3252% (0.98 10.0 3.40 12.91) = 63.826% kept O HA SER 85 - HN SER 85 2.89 +/- 0.03 31.124% * 50.3216% (1.00 10.0 3.56 8.77) = 36.164% kept HA LEU 90 - HN SER 85 7.54 +/- 1.98 4.934% * 0.0265% (0.53 1.0 0.02 0.02) = 0.003% HA ALA 91 - HN SER 85 8.74 +/- 2.27 2.130% * 0.0502% (1.00 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HN SER 85 12.33 +/- 3.55 1.555% * 0.0385% (0.76 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN SER 85 16.47 +/- 5.09 1.052% * 0.0499% (0.99 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN SER 85 19.98 +/- 6.11 0.562% * 0.0503% (1.00 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN SER 85 19.53 +/- 6.33 0.557% * 0.0265% (0.53 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN SER 85 19.16 +/- 5.76 0.228% * 0.0503% (1.00 1.0 0.02 0.02) = 0.000% HA THR 106 - HN SER 85 22.47 +/- 6.52 0.254% * 0.0346% (0.69 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN SER 85 19.06 +/- 5.50 0.848% * 0.0088% (0.17 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN SER 85 20.03 +/- 5.59 0.475% * 0.0078% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 85 24.26 +/- 8.00 0.241% * 0.0100% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 584 (3.85, 8.63, 120.72 ppm): 5 chemical-shift based assignments, quality = 0.873, support = 2.81, residual support = 8.46: * O HB2 SER 85 - HN SER 85 3.13 +/- 0.48 52.037% * 85.5644% (0.87 10.0 2.81 8.77) = 94.890% kept HD3 PRO 86 - HN SER 85 4.77 +/- 0.19 16.693% * 14.2612% (1.00 1.0 2.89 2.79) = 5.073% kept HB3 SER 88 - HN SER 85 6.60 +/- 2.12 16.964% * 0.0754% (0.76 1.0 0.02 0.02) = 0.027% HA2 GLY 92 - HN SER 85 9.66 +/- 3.52 13.266% * 0.0274% (0.28 1.0 0.02 0.02) = 0.008% HB3 SER 77 - HN SER 85 14.22 +/- 2.81 1.039% * 0.0716% (0.73 1.0 0.02 0.02) = 0.002% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.84, 8.63, 120.72 ppm): 2 chemical-shift based assignments, quality = 0.605, support = 0.02, residual support = 0.02: HA MET 97 - HN SER 85 16.60 +/- 2.90 62.232% * 68.9974% (0.69 0.02 0.02) = 78.573% kept HA GLU- 107 - HN SER 85 23.67 +/- 7.93 37.768% * 31.0026% (0.31 0.02 0.02) = 21.427% kept Reference assignment not found: HA ASN 89 - HN SER 85 Distance limit 4.72 A violated in 20 structures by 10.17 A, eliminated. Peak unassigned. Peak 586 (4.04, 8.63, 120.72 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 2.81, residual support = 8.77: * O HB3 SER 85 - HN SER 85 3.07 +/- 0.57 87.674% * 99.9274% (1.00 10.0 2.81 8.77) = 99.994% kept HB2 SER 49 - HN SER 85 13.10 +/- 6.63 9.171% * 0.0448% (0.45 1.0 0.02 0.17) = 0.005% HB THR 38 - HN SER 85 17.72 +/- 5.11 3.156% * 0.0278% (0.28 1.0 0.02 0.02) = 0.001% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.862, support = 4.09, residual support = 12.6: * HB2 ARG+ 84 - HN SER 85 3.93 +/- 0.50 62.482% * 86.8103% (0.87 4.18 12.91) = 97.473% kept HB VAL 94 - HN SER 85 10.47 +/- 2.71 9.333% * 10.4376% (0.94 0.46 0.33) = 1.751% kept HB ILE 48 - HN SER 85 10.78 +/- 5.99 21.717% * 1.8932% (0.14 0.58 1.75) = 0.739% kept HB3 GLU- 18 - HN SER 85 14.04 +/- 3.83 2.706% * 0.4623% (0.96 0.02 0.02) = 0.022% HB3 GLU- 50 - HN SER 85 15.25 +/- 5.29 2.861% * 0.2332% (0.49 0.02 0.12) = 0.012% HB3 ARG+ 53 - HN SER 85 19.20 +/- 5.04 0.901% * 0.1634% (0.34 0.02 0.02) = 0.003% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.89, 8.63, 120.72 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 3.36, residual support = 12.9: * HB3 ARG+ 84 - HN SER 85 3.40 +/- 0.68 92.051% * 98.3105% (0.76 3.36 12.91) = 99.964% kept HG2 GLU- 18 - HN SER 85 15.11 +/- 3.07 2.015% * 0.7597% (0.99 0.02 0.02) = 0.017% HB3 GLN 102 - HN SER 85 17.39 +/- 3.91 2.649% * 0.3436% (0.45 0.02 0.02) = 0.010% HD3 LYS+ 63 - HN SER 85 19.62 +/- 6.48 2.465% * 0.2131% (0.28 0.02 0.02) = 0.006% HB3 GLU- 54 - HN SER 85 20.51 +/- 5.05 0.821% * 0.3731% (0.49 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 589 (4.70, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.199, support = 1.14, residual support = 0.967: HA TYR 83 - HN SER 85 5.82 +/- 0.61 34.819% * 76.9688% (0.15 1.26 1.07) = 89.992% kept * HA ASN 89 - HN SER 85 6.96 +/- 2.31 28.184% * 3.8396% (0.49 0.02 0.11) = 3.634% kept HA2 GLY 30 - HN SER 85 14.77 +/- 5.60 11.718% * 5.4184% (0.69 0.02 0.02) = 2.132% kept HA THR 39 - HN SER 85 17.33 +/- 4.38 10.175% * 6.0283% (0.76 0.02 0.02) = 2.060% kept HA THR 61 - HN SER 85 17.06 +/- 5.66 11.123% * 4.7844% (0.61 0.02 0.02) = 1.787% kept HA PRO 31 - HN SER 85 14.69 +/- 3.91 3.982% * 2.9605% (0.37 0.02 0.02) = 0.396% kept Distance limit 5.41 A violated in 0 structures by 0.06 A, kept. Not enough quality. Peak unassigned. Peak 590 (1.58, 7.98, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.78, support = 0.483, residual support = 0.249: HB3 LYS+ 32 - HN LEU 43 9.79 +/- 3.25 17.030% * 45.9154% (0.94 0.60 0.33) = 56.731% kept HD3 LYS+ 32 - HN LEU 43 9.76 +/- 3.00 16.303% * 13.6453% (0.48 0.35 0.33) = 16.141% kept HD3 LYS+ 60 - HN LEU 43 13.52 +/- 4.29 11.769% * 17.8142% (0.56 0.39 0.02) = 15.212% kept HG3 LYS+ 60 - HN LEU 43 13.34 +/- 3.42 6.471% * 18.6775% (0.72 0.32 0.02) = 8.770% kept HB ILE 19 - HN LEU 43 7.92 +/- 1.84 21.992% * 1.1144% (0.68 0.02 0.02) = 1.778% kept HG LEU 17 - HN LEU 43 11.46 +/- 2.70 8.151% * 1.0495% (0.64 0.02 0.02) = 0.621% kept HB3 LEU 17 - HN LEU 43 11.02 +/- 3.16 10.734% * 0.6089% (0.37 0.02 0.02) = 0.474% kept HD3 LYS+ 81 - HN LEU 43 18.86 +/- 4.53 2.536% * 0.8536% (0.52 0.02 0.02) = 0.157% kept HB3 LEU 90 - HN LEU 43 15.18 +/- 4.16 5.014% * 0.3211% (0.20 0.02 0.02) = 0.117% kept Distance limit 3.80 A violated in 12 structures by 2.11 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 591 (-0.12, 7.97, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.606, support = 5.24, residual support = 50.5: * QD1 LEU 43 - HN LEU 43 2.74 +/- 0.72 100.000% *100.0000% (0.61 5.24 50.54) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 592 (2.09, 7.97, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.713, support = 5.52, residual support = 50.5: O HB2 LEU 43 - HN LEU 43 3.22 +/- 0.31 43.384% * 62.9023% (0.85 10.0 5.64 50.54) = 60.593% kept * O HB3 LEU 43 - HN LEU 43 3.07 +/- 0.34 48.084% * 36.9014% (0.50 10.0 5.34 50.54) = 39.398% kept HB VAL 65 - HN LEU 43 11.64 +/- 3.14 2.534% * 0.0617% (0.83 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN LEU 43 12.67 +/- 4.28 1.891% * 0.0652% (0.88 1.0 0.02 0.02) = 0.003% HG3 GLU- 56 - HN LEU 43 13.45 +/- 3.94 2.652% * 0.0343% (0.46 1.0 0.02 0.02) = 0.002% HB VAL 87 - HN LEU 43 16.51 +/- 3.92 0.556% * 0.0222% (0.30 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LEU 43 14.52 +/- 3.09 0.899% * 0.0129% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.43, 7.97, 120.59 ppm): 8 chemical-shift based assignments, quality = 0.291, support = 2.36, residual support = 8.93: * QB ALA 42 - HN LEU 43 2.47 +/- 0.28 75.950% * 19.7345% (0.22 2.52 10.02) = 75.905% kept HD3 LYS+ 44 - HN LEU 43 6.89 +/- 0.76 5.064% * 51.8983% (0.64 2.28 7.66) = 13.308% kept QG2 THR 38 - HN LEU 43 5.47 +/- 1.25 12.134% * 14.5363% (0.27 1.50 3.35) = 8.933% kept HB3 LYS+ 60 - HN LEU 43 13.69 +/- 3.58 3.167% * 9.7584% (0.87 0.32 0.02) = 1.565% kept QB ALA 37 - HN LEU 43 9.03 +/- 1.03 1.941% * 2.4071% (0.27 0.25 0.02) = 0.237% kept HG3 LYS+ 55 - HN LEU 43 14.27 +/- 3.52 0.821% * 0.6155% (0.87 0.02 0.02) = 0.026% HG LEU 90 - HN LEU 43 16.33 +/- 4.32 0.750% * 0.5940% (0.83 0.02 0.02) = 0.023% HG3 LYS+ 108 - HN LEU 43 21.78 +/- 4.47 0.173% * 0.4560% (0.64 0.02 0.02) = 0.004% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.70, 7.97, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.443, support = 0.02, residual support = 0.02: HD2 PRO 52 - HN LEU 43 15.19 +/- 1.95 33.406% * 46.0797% (0.57 0.02 0.02) = 47.617% kept HA SER 27 - HN LEU 43 13.26 +/- 3.26 43.541% * 21.9853% (0.27 0.02 0.02) = 29.611% kept HA LYS+ 81 - HN LEU 43 18.04 +/- 3.54 23.053% * 31.9351% (0.40 0.02 0.02) = 22.773% kept Reference assignment not found: HA LEU 43 - HN LEU 43 Distance limit 4.62 A violated in 19 structures by 6.72 A, eliminated. Peak unassigned. Peak 595 (3.43, 7.97, 120.59 ppm): 6 chemical-shift based assignments, quality = 0.335, support = 2.01, residual support = 5.38: * HA VAL 40 - HN LEU 43 3.85 +/- 0.65 69.305% * 48.0092% (0.25 2.31 6.32) = 85.080% kept HB2 SER 69 - HN LEU 43 9.01 +/- 2.59 17.809% * 25.1794% (0.87 0.34 0.02) = 11.466% kept HA VAL 62 - HN LEU 43 14.86 +/- 4.65 5.390% * 23.2666% (0.79 0.35 0.02) = 3.207% kept HA ILE 48 - HN LEU 43 11.28 +/- 1.79 4.823% * 1.4451% (0.85 0.02 0.02) = 0.178% kept HB THR 79 - HN LEU 43 18.09 +/- 4.31 1.208% * 1.4842% (0.87 0.02 0.02) = 0.046% HA VAL 80 - HN LEU 43 15.75 +/- 3.20 1.465% * 0.6156% (0.36 0.02 0.02) = 0.023% Distance limit 4.71 A violated in 0 structures by 0.07 A, kept. Peak 596 (0.47, 7.97, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.86, support = 3.96, residual support = 49.3: * QD2 LEU 43 - HN LEU 43 2.90 +/- 0.80 63.599% * 81.4947% (0.88 4.11 50.54) = 95.350% kept QG2 ILE 68 - HN LEU 43 4.66 +/- 1.31 31.580% * 6.1117% (0.36 0.75 29.70) = 3.551% kept QD2 LEU 74 - HN LEU 43 9.15 +/- 2.59 4.821% * 12.3936% (0.54 1.03 4.17) = 1.099% kept Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 597 (7.74, 7.97, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 3.52, residual support = 10.0: * T HN ALA 42 - HN LEU 43 2.51 +/- 0.19 98.423% * 98.5338% (0.67 10.00 3.52 10.02) = 99.976% kept HN ALA 37 - HN LEU 43 10.52 +/- 0.93 1.577% * 1.4662% (0.54 1.00 0.37 0.02) = 0.024% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 598 (8.21, 8.22, 120.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 9 chemical-shift based assignments, quality = 0.167, support = 0.272, residual support = 0.172: HB3 GLU- 56 - HN ASN 89 20.31 +/- 7.10 10.704% * 57.9617% (0.18 0.43 0.31) = 51.731% kept HB3 ARG+ 84 - HN ASN 89 8.16 +/- 2.44 33.809% * 8.0287% (0.08 0.14 0.02) = 22.633% kept HG2 GLU- 18 - HN ASN 89 14.18 +/- 4.29 12.916% * 15.4425% (0.23 0.09 0.02) = 16.631% kept HB3 GLN 102 - HN ASN 89 19.33 +/- 4.13 5.563% * 4.4725% (0.30 0.02 0.02) = 2.075% kept HB ILE 29 - HN ASN 89 14.81 +/- 5.79 16.004% * 1.3146% (0.09 0.02 0.02) = 1.754% kept HB3 GLU- 54 - HN ASN 89 21.67 +/- 6.42 3.814% * 4.5629% (0.30 0.02 0.02) = 1.451% kept HD3 LYS+ 63 - HN ASN 89 20.53 +/- 6.75 4.547% * 3.7859% (0.25 0.02 0.02) = 1.435% kept HB3 PRO 35 - HN ASN 89 20.41 +/- 4.95 7.326% * 1.9437% (0.13 0.02 0.02) = 1.187% kept HB2 LEU 23 - HN ASN 89 17.59 +/- 5.69 5.317% * 2.4875% (0.17 0.02 0.02) = 1.103% kept Distance limit 3.81 A violated in 14 structures by 3.20 A, kept. Not enough quality. Peak unassigned. Peak 610 (4.22, 8.24, 120.21 ppm): 9 chemical-shift based assignments, quality = 0.132, support = 0.02, residual support = 0.02: HB3 SER 49 - HN ASN 89 14.74 +/- 7.20 14.726% * 19.2817% (0.17 0.02 0.02) = 23.008% kept HA GLU- 18 - HN ASN 89 13.22 +/- 4.65 18.621% * 14.0325% (0.13 0.02 0.02) = 21.173% kept HA ALA 42 - HN ASN 89 15.77 +/- 4.33 11.058% * 18.9419% (0.17 0.02 0.02) = 16.973% kept HA SER 49 - HN ASN 89 14.96 +/- 7.02 14.023% * 13.2742% (0.12 0.02 0.02) = 15.083% kept HA ASP- 82 - HN ASN 89 12.32 +/- 2.32 15.042% * 10.1671% (0.09 0.02 0.02) = 12.392% kept HA GLU- 64 - HN ASN 89 19.22 +/- 6.16 8.070% * 5.3730% (0.05 0.02 0.02) = 3.513% kept HA GLU- 54 - HN ASN 89 21.85 +/- 6.53 3.615% * 11.7210% (0.11 0.02 0.02) = 3.433% kept HA PRO 59 - HN ASN 89 20.40 +/- 6.76 9.941% * 3.8243% (0.03 0.02 0.02) = 3.080% kept HA LYS+ 108 - HN ASN 89 26.09 +/- 8.01 4.903% * 3.3843% (0.03 0.02 0.02) = 1.345% kept Distance limit 3.45 A violated in 20 structures by 4.67 A, eliminated. Peak unassigned. Peak 611 (8.24, 8.25, 120.21 ppm): 7 chemical-shift based assignments, quality = 0.257, support = 0.02, residual support = 0.02: T HN LYS+ 81 - HN ASN 89 15.59 +/- 2.11 7.565% * 48.0642% (0.30 10.00 0.02 0.02) = 42.233% kept T HN THR 106 - HN ASN 89 24.04 +/- 6.63 6.809% * 36.8957% (0.23 10.00 0.02 0.02) = 29.178% kept HN SER 49 - HN ASN 89 13.31 +/- 6.61 25.429% * 3.6896% (0.23 1.00 0.02 0.02) = 10.897% kept HN LEU 67 - HN ASN 89 14.53 +/- 3.56 14.216% * 4.8064% (0.30 1.00 0.02 0.02) = 7.936% kept HN GLY 58 - HN ASN 89 21.74 +/- 7.46 10.030% * 4.4074% (0.27 1.00 0.02 0.02) = 5.135% kept HN VAL 94 - HN ASN 89 9.74 +/- 1.48 28.943% * 1.1312% (0.07 1.00 0.02 0.02) = 3.803% kept HN VAL 105 - HN ASN 89 21.93 +/- 5.84 7.008% * 1.0055% (0.06 1.00 0.02 0.02) = 0.818% kept Distance limit 2.40 A violated in 20 structures by 5.39 A, eliminated. Peak unassigned. Peak 612 (1.34, 8.24, 120.21 ppm): 6 chemical-shift based assignments, quality = 0.116, support = 0.817, residual support = 0.395: HB2 LEU 17 - HN ASN 89 10.95 +/- 6.81 31.673% * 60.9023% (0.17 0.64 0.02) = 55.761% kept QB ALA 91 - HN ASN 89 6.01 +/- 0.88 50.569% * 29.2549% (0.05 1.07 0.90) = 42.766% kept HG13 ILE 19 - HN ASN 89 13.98 +/- 2.70 5.593% * 6.5779% (0.09 0.14 0.02) = 1.063% kept HG3 LYS+ 20 - HN ASN 89 15.55 +/- 3.47 5.595% * 1.5023% (0.13 0.02 0.02) = 0.243% kept HG3 LYS+ 81 - HN ASN 89 16.27 +/- 2.47 3.452% * 0.8813% (0.08 0.02 0.02) = 0.088% HG3 ARG+ 22 - HN ASN 89 18.36 +/- 4.03 3.119% * 0.8813% (0.08 0.02 0.02) = 0.079% Distance limit 4.40 A violated in 7 structures by 1.20 A, kept. Not enough quality. Peak unassigned. Peak 613 (2.20, 8.25, 120.21 ppm): 11 chemical-shift based assignments, quality = 0.17, support = 0.02, residual support = 0.02: HA1 GLY 58 - HN ASN 89 22.23 +/- 7.86 9.781% * 18.5156% (0.28 0.02 0.02) = 21.659% kept HB2 GLU- 50 - HN ASN 89 15.50 +/- 5.91 14.529% * 10.8621% (0.17 0.02 0.02) = 18.875% kept HG3 GLU- 18 - HN ASN 89 14.38 +/- 4.62 14.256% * 9.2561% (0.14 0.02 0.02) = 15.782% kept HB2 ASP- 82 - HN ASN 89 12.24 +/- 2.54 18.068% * 5.1480% (0.08 0.02 0.02) = 11.124% kept HG3 GLU- 54 - HN ASN 89 22.16 +/- 6.69 3.407% * 20.2368% (0.31 0.02 0.02) = 8.246% kept HB VAL 99 - HN ASN 89 16.94 +/- 4.39 9.560% * 4.5964% (0.07 0.02 0.02) = 5.256% kept HB3 GLU- 75 - HN ASN 89 15.78 +/- 3.92 11.753% * 3.6550% (0.06 0.02 0.02) = 5.138% kept HB3 PRO 52 - HN ASN 89 21.80 +/- 6.86 7.797% * 4.5964% (0.07 0.02 0.02) = 4.287% kept HG3 GLU- 107 - HN ASN 89 25.22 +/- 7.88 3.124% * 10.0493% (0.15 0.02 0.02) = 3.755% kept HB3 PRO 104 - HN ASN 89 22.18 +/- 5.34 3.506% * 8.4877% (0.13 0.02 0.02) = 3.559% kept HG2 GLN 102 - HN ASN 89 19.42 +/- 3.91 4.218% * 4.5964% (0.07 0.02 0.02) = 2.319% kept Distance limit 4.68 A violated in 19 structures by 3.87 A, eliminated. Peak unassigned. Peak 614 (7.71, 8.24, 120.21 ppm): 1 chemical-shift based assignment, quality = 0.0655, support = 0.02, residual support = 0.02: HN ALA 42 - HN ASN 89 16.40 +/- 3.61 100.000% *100.0000% (0.07 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.90 A, eliminated. Peak unassigned. Peak 617 (4.75, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 618 (8.25, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 619 (7.97, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 620 (0.89, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 621 (7.75, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 622 (1.14, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 623 (0.70, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 624 (4.77, 8.26, 120.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 625 (8.06, 8.26, 120.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 626 (0.95, 8.74, 120.07 ppm): 9 chemical-shift based assignments, quality = 0.908, support = 4.66, residual support = 45.3: * QG2 VAL 62 - HN VAL 62 1.88 +/- 0.25 81.577% * 61.3398% (0.91 4.77 46.02) = 94.452% kept HG3 LYS+ 63 - HN VAL 62 5.45 +/- 1.37 7.805% * 37.3766% (0.90 2.94 33.49) = 5.506% kept HG12 ILE 68 - HN VAL 62 14.45 +/- 3.37 3.062% * 0.2597% (0.92 0.02 0.02) = 0.015% QG1 VAL 105 - HN VAL 62 16.09 +/- 5.72 2.051% * 0.1985% (0.70 0.02 0.02) = 0.008% QD1 LEU 17 - HN VAL 62 15.34 +/- 4.59 1.957% * 0.1886% (0.67 0.02 0.02) = 0.007% QG2 ILE 29 - HN VAL 62 12.59 +/- 3.51 1.268% * 0.2597% (0.92 0.02 0.02) = 0.006% HG12 ILE 29 - HN VAL 62 15.85 +/- 4.24 0.961% * 0.2546% (0.90 0.02 0.02) = 0.005% QG2 VAL 99 - HN VAL 62 14.31 +/- 4.42 0.909% * 0.0648% (0.23 0.02 0.02) = 0.001% QG2 VAL 73 - HN VAL 62 14.41 +/- 4.58 0.410% * 0.0578% (0.20 0.02 0.15) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 627 (8.74, 8.74, 120.07 ppm): 1 diagonal assignment: * HN VAL 62 - HN VAL 62 (0.92) kept Peak 628 (4.35, 8.74, 120.07 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 5.38, residual support = 27.2: * HB THR 61 - HN VAL 62 3.42 +/- 0.37 66.942% * 75.7311% (0.63 5.50 28.37) = 95.814% kept HA LYS+ 60 - HN VAL 62 6.71 +/- 0.32 9.766% * 21.2548% (0.34 2.82 0.29) = 3.923% kept HA ASN 57 - HN VAL 62 11.08 +/- 2.89 6.369% * 1.5930% (0.26 0.29 0.02) = 0.192% kept HA2 GLY 26 - HN VAL 62 17.77 +/- 5.32 2.723% * 0.3213% (0.73 0.02 0.02) = 0.017% HA SER 88 - HN VAL 62 19.00 +/- 7.68 6.223% * 0.1369% (0.31 0.02 0.02) = 0.016% HA VAL 94 - HN VAL 62 18.77 +/- 5.66 3.066% * 0.2434% (0.56 0.02 0.02) = 0.014% HA1 GLY 26 - HN VAL 62 18.47 +/- 5.01 1.843% * 0.4004% (0.92 0.02 0.02) = 0.014% HA THR 38 - HN VAL 62 19.33 +/- 5.55 2.408% * 0.1953% (0.45 0.02 0.02) = 0.009% HA ALA 37 - HN VAL 62 21.34 +/- 4.90 0.659% * 0.1238% (0.28 0.02 0.02) = 0.002% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 629 (2.05, 8.74, 120.07 ppm): 9 chemical-shift based assignments, quality = 0.885, support = 4.27, residual support = 46.0: * O HB VAL 62 - HN VAL 62 2.85 +/- 0.44 79.115% * 99.5148% (0.89 10.0 4.27 46.02) = 99.983% kept HB3 GLU- 75 - HN VAL 62 14.98 +/- 6.84 4.254% * 0.0717% (0.64 1.0 0.02 0.02) = 0.004% HB2 GLU- 45 - HN VAL 62 13.06 +/- 4.04 2.848% * 0.1011% (0.90 1.0 0.02 0.02) = 0.004% HG3 PRO 86 - HN VAL 62 19.06 +/- 7.01 2.713% * 0.0995% (0.89 1.0 0.02 0.02) = 0.003% HB3 GLU- 45 - HN VAL 62 12.83 +/- 4.39 4.045% * 0.0502% (0.45 1.0 0.02 0.02) = 0.003% HB3 GLU- 107 - HN VAL 62 21.02 +/- 7.21 2.151% * 0.0667% (0.59 1.0 0.02 0.02) = 0.002% HB2 LYS+ 44 - HN VAL 62 14.28 +/- 4.89 2.690% * 0.0287% (0.26 1.0 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN VAL 62 13.77 +/- 3.96 1.333% * 0.0387% (0.34 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN VAL 62 16.33 +/- 4.00 0.851% * 0.0287% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 630 (4.69, 8.74, 120.07 ppm): 6 chemical-shift based assignments, quality = 0.909, support = 3.61, residual support = 28.4: * O HA THR 61 - HN VAL 62 2.64 +/- 0.13 95.647% * 99.7818% (0.91 10.0 3.61 28.37) = 99.998% kept HA ASN 89 - HN VAL 62 19.17 +/- 6.31 1.015% * 0.0952% (0.87 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN VAL 62 16.95 +/- 5.70 1.227% * 0.0570% (0.52 1.0 0.02 0.02) = 0.001% HA THR 39 - HN VAL 62 17.89 +/- 5.40 0.985% * 0.0280% (0.26 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN VAL 62 17.29 +/- 4.67 0.792% * 0.0224% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 62 23.11 +/- 5.54 0.334% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 631 (7.82, 8.74, 120.07 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 6.99, residual support = 33.5: * T HN LYS+ 63 - HN VAL 62 2.74 +/- 0.24 95.318% * 99.2436% (0.87 10.00 6.99 33.49) = 99.979% kept T HN LYS+ 55 - HN VAL 62 11.28 +/- 2.92 2.634% * 0.7207% (0.63 10.00 0.02 0.81) = 0.020% HN ALA 93 - HN VAL 62 19.24 +/- 6.46 2.048% * 0.0358% (0.31 1.00 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.11, 8.74, 120.07 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 4.96, residual support = 28.4: * QG2 THR 61 - HN VAL 62 3.04 +/- 0.89 88.112% * 99.1657% (0.92 4.96 28.37) = 99.970% kept QG2 THR 96 - HN VAL 62 15.77 +/- 5.30 6.577% * 0.2754% (0.63 0.02 0.02) = 0.021% QG2 THR 79 - HN VAL 62 16.73 +/- 6.60 1.667% * 0.2911% (0.67 0.02 0.02) = 0.006% QG2 THR 95 - HN VAL 62 16.63 +/- 3.97 1.699% * 0.0893% (0.20 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN VAL 62 18.84 +/- 4.17 0.980% * 0.0893% (0.20 0.02 0.02) = 0.001% QB ALA 33 - HN VAL 62 17.62 +/- 2.99 0.965% * 0.0893% (0.20 0.02 0.02) = 0.001% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.43, 8.74, 120.07 ppm): 6 chemical-shift based assignments, quality = 0.735, support = 4.18, residual support = 46.0: * O HA VAL 62 - HN VAL 62 2.75 +/- 0.08 86.747% * 99.5770% (0.73 10.0 4.18 46.02) = 99.988% kept HA ILE 48 - HN VAL 62 11.76 +/- 5.74 6.190% * 0.1115% (0.82 1.0 0.02 6.26) = 0.008% HA VAL 80 - HN VAL 62 17.27 +/- 6.86 2.920% * 0.0384% (0.28 1.0 0.02 0.10) = 0.001% HB2 SER 69 - HN VAL 62 15.84 +/- 3.66 0.859% * 0.1244% (0.92 1.0 0.02 0.02) = 0.001% HB THR 79 - HN VAL 62 19.73 +/- 7.47 0.822% * 0.1241% (0.92 1.0 0.02 0.02) = 0.001% HA VAL 40 - HN VAL 62 16.47 +/- 4.70 2.462% * 0.0246% (0.18 1.0 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 634 (8.42, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 635 (8.02, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 636 (2.76, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 637 (2.79, 8.28, 120.11 ppm): 3 chemical-shift based assignments, quality = 0.967, support = 2.21, residual support = 6.62: * O HB3 ASN 89 - HN ASN 89 3.47 +/- 0.49 89.501% * 99.8749% (0.97 10.0 2.21 6.62) = 99.993% kept HE3 LYS+ 32 - HN ASN 89 16.40 +/- 5.68 7.819% * 0.0565% (0.55 1.0 0.02 0.02) = 0.005% HA2 GLY 58 - HN ASN 89 22.18 +/- 7.73 2.680% * 0.0686% (0.66 1.0 0.02 0.02) = 0.002% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 639 (8.41, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 640 (1.79, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (4.39, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 642 (4.79, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 643 (4.69, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 644 (4.21, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 645 (3.83, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 646 (8.12, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 649 (8.06, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 654 (8.14, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 655 (0.92, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 656 (0.89, 8.59, 119.88 ppm): 10 chemical-shift based assignments, quality = 0.979, support = 2.98, residual support = 18.1: * QG1 VAL 80 - HN VAL 80 2.78 +/- 0.52 83.915% * 96.3467% (0.98 2.98 18.10) = 99.918% kept QG2 VAL 105 - HN VAL 80 17.20 +/- 7.45 3.311% * 0.5182% (0.78 0.02 0.02) = 0.021% QG1 VAL 47 - HN VAL 80 13.51 +/- 4.45 2.235% * 0.4946% (0.75 0.02 0.02) = 0.014% QG2 VAL 47 - HN VAL 80 14.13 +/- 4.28 1.959% * 0.5613% (0.85 0.02 0.02) = 0.014% QD1 LEU 67 - HN VAL 80 12.37 +/- 3.66 2.416% * 0.4445% (0.67 0.02 0.02) = 0.013% QG2 ILE 100 - HN VAL 80 14.93 +/- 4.31 2.726% * 0.1614% (0.24 0.02 0.02) = 0.005% HG13 ILE 68 - HN VAL 80 15.45 +/- 3.13 0.942% * 0.3925% (0.59 0.02 0.02) = 0.005% QG1 VAL 40 - HN VAL 80 17.39 +/- 3.47 0.662% * 0.5182% (0.78 0.02 0.02) = 0.004% QG2 VAL 87 - HN VAL 80 15.08 +/- 1.83 0.720% * 0.4186% (0.63 0.02 0.02) = 0.004% QD1 LEU 90 - HN VAL 80 14.11 +/- 2.34 1.113% * 0.1441% (0.22 0.02 0.02) = 0.002% Distance limit 4.01 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): 5 chemical-shift based assignments, quality = 0.971, support = 3.49, residual support = 18.1: * O HB VAL 80 - HN VAL 80 2.62 +/- 0.57 94.299% * 99.8058% (0.97 10.0 3.49 18.10) = 99.997% kept HG3 GLU- 75 - HN VAL 80 8.97 +/- 1.79 4.386% * 0.0570% (0.55 1.0 0.02 0.02) = 0.003% HG2 GLU- 56 - HN VAL 80 20.47 +/- 5.49 0.594% * 0.0873% (0.85 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HN VAL 80 24.25 +/- 4.60 0.320% * 0.0343% (0.33 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN VAL 80 18.96 +/- 2.90 0.401% * 0.0155% (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 660 (4.49, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.945, support = 1.23, residual support = 0.577: HA ASN 76 - HN VAL 80 5.80 +/- 2.47 52.091% * 47.8482% (0.95 1.22 0.47) = 59.693% kept HA SER 77 - HN VAL 80 7.14 +/- 1.29 34.035% * 48.9984% (0.95 1.25 0.74) = 39.939% kept HB THR 46 - HN VAL 80 17.90 +/- 4.55 6.463% * 2.1024% (0.63 0.08 0.02) = 0.325% kept HA LYS+ 55 - HN VAL 80 21.18 +/- 5.54 1.243% * 0.5254% (0.63 0.02 0.02) = 0.016% * HA ALA 103 - HN VAL 80 19.13 +/- 7.13 2.727% * 0.2025% (0.24 0.02 0.02) = 0.013% HA PRO 86 - HN VAL 80 15.32 +/- 1.73 2.131% * 0.1422% (0.17 0.02 0.02) = 0.007% HA LYS+ 32 - HN VAL 80 19.46 +/- 4.18 1.311% * 0.1808% (0.22 0.02 0.02) = 0.006% Reference assignment eliminated. Distance limit 4.16 A violated in 1 structures by 0.36 A, kept. Peak 661 (3.43, 8.59, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.462, support = 3.45, residual support = 15.7: * O HA VAL 80 - HN VAL 80 2.80 +/- 0.06 62.159% * 69.2687% (0.33 10.0 3.57 18.10) = 80.196% kept HB THR 79 - HN VAL 80 3.44 +/- 0.32 35.279% * 30.1264% (0.98 1.0 2.97 6.14) = 19.796% kept HA VAL 62 - HN VAL 80 18.85 +/- 7.09 0.995% * 0.1696% (0.82 1.0 0.02 0.10) = 0.003% HB2 SER 69 - HN VAL 80 14.93 +/- 3.88 0.723% * 0.2026% (0.98 1.0 0.02 0.02) = 0.003% HA ILE 48 - HN VAL 80 15.99 +/- 4.05 0.538% * 0.1875% (0.90 1.0 0.02 0.02) = 0.002% HA VAL 40 - HN VAL 80 19.28 +/- 4.02 0.306% * 0.0452% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 662 (1.09, 8.59, 119.88 ppm): 3 chemical-shift based assignments, quality = 0.926, support = 2.81, residual support = 6.13: * QG2 THR 79 - HN VAL 80 4.11 +/- 0.16 85.349% * 98.9580% (0.93 2.81 6.14) = 99.909% kept QG2 THR 95 - HN VAL 80 14.59 +/- 4.21 7.571% * 0.6211% (0.82 0.02 0.02) = 0.056% QG2 THR 61 - HN VAL 80 15.44 +/- 5.65 7.081% * 0.4210% (0.55 0.02 0.02) = 0.035% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 663 (8.24, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.961, support = 5.35, residual support = 23.1: * T HN LYS+ 81 - HN VAL 80 2.62 +/- 0.17 95.768% * 99.0201% (0.96 10.00 5.35 23.14) = 99.994% kept T HN THR 106 - HN VAL 80 21.92 +/- 8.33 0.498% * 0.6535% (0.63 10.00 0.02 0.02) = 0.003% HN LEU 67 - HN VAL 80 14.77 +/- 4.27 0.865% * 0.0990% (0.96 1.00 0.02 0.02) = 0.001% HN SER 49 - HN VAL 80 16.88 +/- 3.27 0.612% * 0.0809% (0.78 1.00 0.02 0.02) = 0.001% HN GLY 58 - HN VAL 80 21.82 +/- 5.40 0.332% * 0.0933% (0.90 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN VAL 80 14.85 +/- 3.22 1.044% * 0.0281% (0.27 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN VAL 80 19.99 +/- 8.39 0.880% * 0.0252% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.79, 8.80, 119.98 ppm): 1 diagonal assignment: * HN SER 69 - HN SER 69 (0.71) kept Peak 665 (4.96, 8.80, 119.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA SER 69 - HN SER 69 Peak unassigned. Peak 666 (0.67, 8.80, 119.98 ppm): 6 chemical-shift based assignments, quality = 0.461, support = 0.678, residual support = 0.396: HG12 ILE 19 - HN SER 69 5.87 +/- 2.16 23.664% * 63.9384% (0.51 0.83 0.37) = 66.695% kept QD1 ILE 19 - HN SER 69 5.00 +/- 1.58 31.801% * 16.1198% (0.42 0.25 0.37) = 22.597% kept HG LEU 67 - HN SER 69 7.23 +/- 0.78 12.105% * 15.8890% (0.13 0.81 0.76) = 8.478% kept QG2 VAL 94 - HN SER 69 6.46 +/- 1.36 24.209% * 1.4555% (0.48 0.02 0.02) = 1.553% kept QG1 VAL 62 - HN SER 69 13.38 +/- 2.99 6.568% * 2.2500% (0.75 0.02 0.02) = 0.651% kept HG2 PRO 59 - HN SER 69 16.95 +/- 4.18 1.652% * 0.3472% (0.12 0.02 0.02) = 0.025% Distance limit 4.23 A violated in 0 structures by 0.27 A, kept. Peak 667 (3.70, 8.80, 119.98 ppm): 3 chemical-shift based assignments, quality = 0.26, support = 0.02, residual support = 0.02: HD2 PRO 52 - HN SER 69 16.94 +/- 3.26 24.708% * 49.0036% (0.36 0.02 0.02) = 39.435% kept HA LYS+ 81 - HN SER 69 15.46 +/- 2.93 32.236% * 31.0730% (0.23 0.02 0.02) = 32.625% kept HA SER 27 - HN SER 69 13.06 +/- 3.14 43.056% * 19.9234% (0.15 0.02 0.02) = 27.940% kept Distance limit 4.73 A violated in 20 structures by 6.41 A, eliminated. Peak unassigned. Peak 668 (0.91, 8.80, 119.98 ppm): 10 chemical-shift based assignments, quality = 0.661, support = 2.51, residual support = 5.46: * HG13 ILE 68 - HN SER 69 3.96 +/- 0.93 37.551% * 64.0251% (0.67 2.89 6.51) = 82.496% kept QD1 LEU 67 - HN SER 69 6.35 +/- 1.35 18.925% * 16.6964% (0.62 0.81 0.76) = 10.842% kept QG2 VAL 73 - HN SER 69 7.02 +/- 1.95 11.770% * 13.5149% (0.65 0.63 0.02) = 5.458% kept QG1 VAL 47 - HN SER 69 9.15 +/- 2.41 6.788% * 3.5419% (0.57 0.19 0.02) = 0.825% kept QD1 LEU 17 - HN SER 69 8.52 +/- 1.95 7.513% * 0.6991% (0.25 0.08 0.02) = 0.180% kept QG2 VAL 99 - HN SER 69 9.56 +/- 2.73 8.594% * 0.4131% (0.62 0.02 0.02) = 0.122% kept QG2 VAL 87 - HN SER 69 12.47 +/- 2.57 1.783% * 0.4290% (0.65 0.02 0.02) = 0.026% QG2 VAL 105 - HN SER 69 15.28 +/- 3.68 1.771% * 0.3591% (0.54 0.02 0.02) = 0.022% QG1 VAL 105 - HN SER 69 15.17 +/- 3.99 3.090% * 0.1526% (0.23 0.02 0.02) = 0.016% QG1 VAL 80 - HN SER 69 11.61 +/- 2.58 2.216% * 0.1687% (0.25 0.02 0.02) = 0.013% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 669 (7.95, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.72, support = 0.327, residual support = 0.585: T HN LYS+ 72 - HN SER 69 4.86 +/- 0.92 100.000% *100.0000% (0.72 10.00 0.33 0.59) = 100.000% kept Distance limit 5.06 A violated in 1 structures by 0.26 A, kept. Peak 670 (3.50, 8.80, 119.98 ppm): 3 chemical-shift based assignments, quality = 0.746, support = 1.2, residual support = 1.18: * O HB3 SER 69 - HN SER 69 2.62 +/- 0.45 85.967% * 93.9932% (0.75 10.0 1.21 1.19) = 99.243% kept HA1 GLY 30 - HN SER 69 8.56 +/- 2.34 10.304% * 5.9722% (0.65 1.0 0.88 0.02) = 0.756% kept HA LYS+ 44 - HN SER 69 9.38 +/- 2.15 3.728% * 0.0347% (0.17 1.0 0.02 0.24) = 0.002% Distance limit 4.97 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 = 0.735, support = 2.32, residual support = 6.25: * QG2 ILE 68 - HN SER 69 2.64 +/- 0.73 66.810% * 37.0562% (0.75 1.98 6.51) = 76.252% kept QD2 LEU 74 - HN SER 69 6.34 +/- 1.80 12.130% * 62.1030% (0.71 3.50 5.52) = 23.203% kept QD2 LEU 43 - HN SER 69 6.01 +/- 2.00 21.059% * 0.8407% (0.31 0.11 0.02) = 0.545% kept Distance limit 5.05 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): 8 chemical-shift based assignments, quality = 0.76, support = 3.9, residual support = 20.1: * O HB3 LYS+ 63 - HN LYS+ 63 2.78 +/- 0.47 80.828% * 99.4997% (0.76 10.0 3.90 20.09) = 99.981% kept HB3 ARG+ 53 - HN LYS+ 63 12.68 +/- 3.67 7.007% * 0.1232% (0.94 1.0 0.02 0.02) = 0.011% HB VAL 94 - HN LYS+ 63 18.14 +/- 5.76 4.467% * 0.0444% (0.34 1.0 0.02 0.02) = 0.002% HB2 ARG+ 84 - HN LYS+ 63 18.62 +/- 6.08 2.177% * 0.0584% (0.45 1.0 0.02 0.02) = 0.002% HB3 LYS+ 44 - HN LYS+ 63 14.76 +/- 4.75 2.594% * 0.0489% (0.37 1.0 0.02 0.02) = 0.002% HB3 LYS+ 108 - HN LYS+ 63 21.67 +/- 7.95 1.171% * 0.0685% (0.52 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN LYS+ 63 15.63 +/- 3.06 0.654% * 0.1168% (0.89 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN LYS+ 63 17.99 +/- 3.85 1.103% * 0.0402% (0.31 1.0 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 676 (4.08, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 3.9, residual support = 20.1: * O HA LYS+ 63 - HN LYS+ 63 2.79 +/- 0.14 93.498% * 99.8710% (1.00 10.0 3.90 20.09) = 99.996% kept HB2 SER 49 - HN LYS+ 63 12.90 +/- 5.48 4.667% * 0.0725% (0.72 1.0 0.02 0.02) = 0.004% HA ALA 70 - HN LYS+ 63 17.83 +/- 3.61 1.106% * 0.0411% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 63 19.27 +/- 6.30 0.728% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.919, support = 5.14, residual support = 20.3: * T HN GLU- 64 - HN LYS+ 63 2.80 +/- 0.75 95.032% * 99.9516% (0.92 10.00 5.14 20.30) = 99.999% kept HE ARG+ 53 - HN LYS+ 63 14.78 +/- 4.31 2.823% * 0.0270% (0.25 1.00 0.02 0.02) = 0.001% HE22 GLN 102 - HN LYS+ 63 16.69 +/- 4.91 2.145% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.95, 7.83, 119.35 ppm): 9 chemical-shift based assignments, quality = 0.958, support = 4.61, residual support = 29.3: * QG2 VAL 62 - HN LYS+ 63 2.67 +/- 0.74 53.118% * 62.6958% (0.94 5.38 33.49) = 68.692% kept HG3 LYS+ 63 - HN LYS+ 63 3.24 +/- 1.03 41.904% * 36.2036% (1.00 2.94 20.09) = 31.292% kept QG2 ILE 29 - HN LYS+ 63 12.86 +/- 2.93 0.735% * 0.2415% (0.98 0.02 0.02) = 0.004% QG1 VAL 105 - HN LYS+ 63 16.11 +/- 5.74 1.056% * 0.1594% (0.64 0.02 0.02) = 0.003% HG12 ILE 68 - HN LYS+ 63 14.79 +/- 2.49 0.498% * 0.2415% (0.98 0.02 0.02) = 0.002% QD1 LEU 17 - HN LYS+ 63 15.74 +/- 4.44 0.761% * 0.1495% (0.60 0.02 0.02) = 0.002% HG12 ILE 29 - HN LYS+ 63 16.05 +/- 3.46 0.399% * 0.2275% (0.92 0.02 0.02) = 0.002% QG2 VAL 99 - HN LYS+ 63 14.02 +/- 4.70 0.882% * 0.0432% (0.17 0.02 0.02) = 0.001% QG2 VAL 73 - HN LYS+ 63 14.74 +/- 4.09 0.647% * 0.0380% (0.15 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.36, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.587, support = 3.91, residual support = 6.54: * HB THR 61 - HN LYS+ 63 4.12 +/- 0.37 55.673% * 66.9059% (0.60 4.07 7.20) = 90.132% kept HA LYS+ 60 - HN LYS+ 63 7.06 +/- 0.82 12.975% * 30.7856% (0.45 2.53 0.61) = 9.666% kept HA2 GLY 26 - HN LYS+ 63 17.64 +/- 4.94 3.967% * 0.4700% (0.86 0.02 0.02) = 0.045% HA ASN 57 - HN LYS+ 63 11.06 +/- 3.01 7.892% * 0.1848% (0.34 0.02 0.02) = 0.035% HA1 GLY 26 - HN LYS+ 63 18.35 +/- 4.63 2.516% * 0.5407% (0.99 0.02 0.02) = 0.033% HA THR 38 - HN LYS+ 63 19.41 +/- 5.70 3.455% * 0.3068% (0.56 0.02 0.02) = 0.026% HA SER 88 - HN LYS+ 63 19.62 +/- 7.55 4.579% * 0.2228% (0.41 0.02 0.02) = 0.025% HA VAL 94 - HN LYS+ 63 18.99 +/- 5.31 3.457% * 0.2851% (0.52 0.02 0.02) = 0.024% HA TRP 51 - HN LYS+ 63 14.23 +/- 4.34 4.489% * 0.0949% (0.17 0.02 0.29) = 0.010% HA ALA 37 - HN LYS+ 63 21.15 +/- 5.02 0.996% * 0.2034% (0.37 0.02 0.02) = 0.005% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 680 (2.04, 7.83, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.892, support = 5.06, residual support = 32.5: * HB VAL 62 - HN LYS+ 63 3.86 +/- 0.58 45.513% * 89.0969% (0.94 5.30 33.49) = 92.881% kept HG2 GLU- 64 - HN LYS+ 63 4.58 +/- 1.02 34.573% * 8.8578% (0.25 2.00 20.30) = 7.014% kept HG3 PRO 86 - HN LYS+ 63 19.71 +/- 7.13 4.982% * 0.3362% (0.94 0.02 0.02) = 0.038% HB3 GLU- 45 - HN LYS+ 63 13.35 +/- 3.82 2.387% * 0.2968% (0.83 0.02 0.02) = 0.016% HB3 GLU- 75 - HN LYS+ 63 15.12 +/- 6.25 2.732% * 0.2137% (0.60 0.02 0.02) = 0.013% HB2 GLU- 45 - HN LYS+ 63 13.57 +/- 3.57 1.991% * 0.2581% (0.72 0.02 0.02) = 0.012% HB2 LYS+ 44 - HN LYS+ 63 14.71 +/- 4.37 1.677% * 0.2156% (0.60 0.02 0.02) = 0.008% HB3 GLU- 107 - HN LYS+ 63 20.95 +/- 7.56 0.914% * 0.3362% (0.94 0.02 0.02) = 0.007% HB3 PRO 31 - HN LYS+ 63 16.49 +/- 3.08 0.818% * 0.2156% (0.60 0.02 0.02) = 0.004% HG3 ARG+ 53 - HN LYS+ 63 13.84 +/- 4.09 1.883% * 0.0481% (0.13 0.02 0.02) = 0.002% HB VAL 105 - HN LYS+ 63 18.38 +/- 6.92 1.478% * 0.0548% (0.15 0.02 0.02) = 0.002% HB2 GLU- 18 - HN LYS+ 63 17.47 +/- 3.94 1.051% * 0.0703% (0.20 0.02 0.02) = 0.002% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.44, 7.83, 119.35 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 0.443, residual support = 0.591: HB3 LYS+ 60 - HN LYS+ 63 7.64 +/- 0.98 32.304% * 86.0911% (1.00 0.46 0.61) = 95.187% kept HG3 LYS+ 55 - HN LYS+ 63 10.48 +/- 2.75 18.411% * 3.4259% (0.92 0.02 0.62) = 2.159% kept HD3 LYS+ 44 - HN LYS+ 63 15.47 +/- 5.39 11.348% * 2.2510% (0.60 0.02 0.02) = 0.874% kept HG LEU 90 - HN LYS+ 63 20.38 +/- 5.81 4.372% * 3.6784% (0.99 0.02 0.02) = 0.550% kept HG3 LYS+ 108 - HN LYS+ 63 22.15 +/- 7.91 7.145% * 2.2510% (0.60 0.02 0.02) = 0.550% kept QG2 THR 38 - HN LYS+ 63 15.49 +/- 4.38 9.989% * 0.8263% (0.22 0.02 0.02) = 0.282% kept QB ALA 42 - HN LYS+ 63 12.79 +/- 3.53 11.323% * 0.6500% (0.17 0.02 0.02) = 0.252% kept QB ALA 37 - HN LYS+ 63 18.34 +/- 4.37 5.110% * 0.8263% (0.22 0.02 0.02) = 0.145% kept Distance limit 4.67 A violated in 13 structures by 2.00 A, kept. Peak 682 (8.74, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 6.96, residual support = 33.4: * T HN VAL 62 - HN LYS+ 63 2.74 +/- 0.24 94.201% * 91.3670% (1.00 10.00 6.99 33.49) = 99.594% kept T HN GLU- 56 - HN LYS+ 63 10.42 +/- 3.41 4.110% * 8.5077% (0.89 10.00 0.21 0.02) = 0.405% kept HN ILE 101 - HN LYS+ 63 15.20 +/- 5.08 1.350% * 0.0843% (0.92 1.00 0.02 0.02) = 0.001% HN PHE 34 - HN LYS+ 63 20.17 +/- 2.86 0.339% * 0.0410% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.43, 7.83, 119.35 ppm): 6 chemical-shift based assignments, quality = 0.683, support = 5.68, residual support = 33.5: * O HA VAL 62 - HN LYS+ 63 3.56 +/- 0.06 85.145% * 99.5502% (0.68 10.0 5.68 33.49) = 99.985% kept HA ILE 48 - HN LYS+ 63 12.30 +/- 5.45 6.081% * 0.1160% (0.80 1.0 0.02 0.02) = 0.008% HB2 SER 69 - HN LYS+ 63 15.90 +/- 3.13 1.582% * 0.1421% (0.98 1.0 0.02 0.02) = 0.003% HB THR 79 - HN LYS+ 63 20.26 +/- 6.98 1.409% * 0.1399% (0.96 1.0 0.02 0.02) = 0.002% HA VAL 80 - HN LYS+ 63 17.72 +/- 6.37 2.905% * 0.0323% (0.22 1.0 0.02 0.02) = 0.001% HB3 TRP 51 - HN LYS+ 63 15.26 +/- 3.95 2.879% * 0.0196% (0.13 1.0 0.02 0.29) = 0.001% Distance limit 4.99 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 = 0.826, support = 4.22, residual support = 52.1: * QD PHE 34 - HN PHE 34 3.28 +/- 0.44 67.364% * 55.3157% (0.90 4.30 52.14) = 84.479% kept QE PHE 34 - HN PHE 34 5.04 +/- 0.58 19.495% * 26.7033% (0.45 4.16 52.14) = 11.802% kept HZ PHE 34 - HN PHE 34 6.48 +/- 0.73 9.511% * 17.1651% (0.45 2.67 52.14) = 3.701% kept HN VAL 47 - HN PHE 34 15.03 +/- 2.03 1.111% * 0.2712% (0.94 0.02 0.02) = 0.007% HN ARG+ 84 - HN PHE 34 17.43 +/- 3.07 0.904% * 0.2767% (0.96 0.02 0.02) = 0.006% HN ILE 48 - HN PHE 34 15.79 +/- 1.89 0.867% * 0.1395% (0.49 0.02 0.02) = 0.003% HZ2 TRP 51 - HN PHE 34 17.68 +/- 2.51 0.748% * 0.1285% (0.45 0.02 0.02) = 0.002% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 686 (4.91, 8.76, 119.28 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 3.29, residual support = 12.7: * O HA ALA 33 - HN PHE 34 2.27 +/- 0.11 95.173% * 99.7958% (0.94 10.0 3.29 12.67) = 99.997% kept HA HIS+ 98 - HN PHE 34 10.66 +/- 2.54 1.670% * 0.0881% (0.83 1.0 0.02 0.02) = 0.002% HA GLN 102 - HN PHE 34 15.53 +/- 4.56 1.187% * 0.0998% (0.94 1.0 0.02 0.02) = 0.001% HA SER 69 - HN PHE 34 10.65 +/- 2.73 1.970% * 0.0163% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.60, 8.76, 119.28 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 4.14, residual support = 52.1: * O HB2 PHE 34 - HN PHE 34 3.31 +/- 0.50 80.625% * 99.8269% (1.00 10.0 4.14 52.14) = 99.986% kept HB3 ASP- 36 - HN PHE 34 8.34 +/- 1.02 6.822% * 0.0873% (0.87 1.0 0.02 0.02) = 0.007% HE2 LYS+ 20 - HN PHE 34 9.31 +/- 2.81 11.889% * 0.0410% (0.41 1.0 0.02 3.78) = 0.006% HB2 ASP- 25 - HN PHE 34 18.71 +/- 3.06 0.665% * 0.0448% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.13, 8.76, 119.28 ppm): 4 chemical-shift based assignments, quality = 0.988, support = 3.61, residual support = 14.9: * QB ALA 33 - HN PHE 34 3.37 +/- 0.27 63.312% * 61.9213% (0.99 3.79 12.67) = 89.213% kept HG3 LYS+ 32 - HN PHE 34 6.85 +/- 1.13 11.988% * 36.4638% (0.99 2.23 36.16) = 9.948% kept QG2 THR 96 - HN PHE 34 8.06 +/- 3.80 24.026% * 1.5328% (0.76 0.12 0.02) = 0.838% kept QG2 THR 61 - HN PHE 34 16.47 +/- 2.40 0.673% * 0.0822% (0.25 0.02 0.02) = 0.001% Distance limit 4.46 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 = 3.76, residual support = 52.1: * O HA PHE 34 - HN PHE 34 2.91 +/- 0.04 96.028% * 99.9236% (1.00 10.0 3.76 52.14) = 99.997% kept HA ILE 68 - HN PHE 34 9.40 +/- 1.56 3.972% * 0.0764% (0.76 1.0 0.02 0.02) = 0.003% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 690 (3.15, 8.76, 119.28 ppm): 7 chemical-shift based assignments, quality = 0.623, support = 4.11, residual support = 49.8: * O HB3 PHE 34 - HN PHE 34 2.86 +/- 0.63 69.697% * 86.1482% (0.61 10.0 4.22 52.14) = 95.550% kept HD3 PRO 35 - HN PHE 34 4.62 +/- 0.53 21.279% * 12.9269% (1.00 1.0 1.82 0.02) = 4.377% kept HB3 HIS+ 98 - HN PHE 34 10.52 +/- 2.97 6.734% * 0.6607% (0.76 1.0 0.12 0.02) = 0.071% HD2 ARG+ 53 - HN PHE 34 20.21 +/- 3.83 0.566% * 0.1371% (0.96 1.0 0.02 0.02) = 0.001% HE3 LYS+ 72 - HN PHE 34 13.88 +/- 2.82 0.937% * 0.0395% (0.28 1.0 0.02 0.02) = 0.001% HD3 ARG+ 84 - HN PHE 34 18.83 +/- 4.25 0.421% * 0.0438% (0.31 1.0 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN PHE 34 22.90 +/- 7.43 0.366% * 0.0438% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.95 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 = 0.697, support = 3.23, residual support = 4.91: HN LEU 17 - HN PHE 34 8.87 +/- 3.72 48.823% * 86.6535% (0.73 3.62 5.67) = 86.099% kept HN MET 97 - HN PHE 34 8.76 +/- 3.21 51.177% * 13.3465% (0.53 0.77 0.20) = 13.901% kept Distance limit 4.86 A violated in 9 structures by 1.76 A, kept. Peak 692 (4.73, 8.18, 119.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 693 (1.71, 8.18, 119.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 694 (2.78, 8.18, 119.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 695 (4.65, 8.18, 119.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 696 (8.18, 8.18, 119.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 697 (1.88, 8.18, 119.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 698 (2.25, 8.18, 119.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 699 (2.08, 8.18, 119.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 700 (4.12, 8.25, 118.98 ppm): 14 chemical-shift based assignments, quality = 0.846, support = 3.74, residual support = 20.3: O HB THR 106 - HN THR 106 2.59 +/- 0.48 43.468% * 59.0519% (0.99 10.0 2.92 18.91) = 54.553% kept * O HA VAL 105 - HN THR 106 2.33 +/- 0.14 52.715% * 40.5632% (0.68 10.0 4.71 21.89) = 45.445% kept HD2 PRO 59 - HN THR 106 19.83 +/- 9.67 0.849% * 0.0358% (0.60 1.0 0.02 0.02) = 0.001% HA THR 46 - HN LYS+ 81 17.77 +/- 4.37 0.515% * 0.0359% (0.60 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN THR 106 19.70 +/- 7.14 0.240% * 0.0579% (0.97 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN THR 106 21.93 +/- 5.62 0.686% * 0.0201% (0.34 1.0 0.02 0.02) = 0.000% HA THR 46 - HN THR 106 19.88 +/- 5.17 0.152% * 0.0545% (0.91 1.0 0.02 0.02) = 0.000% HB THR 106 - HN LYS+ 81 23.98 +/- 8.44 0.137% * 0.0388% (0.65 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 81 21.69 +/- 8.22 0.195% * 0.0267% (0.45 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 81 23.40 +/- 5.31 0.119% * 0.0381% (0.64 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 81 21.43 +/- 5.46 0.186% * 0.0236% (0.39 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN LYS+ 81 15.22 +/- 2.54 0.265% * 0.0160% (0.27 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN LYS+ 81 15.02 +/- 3.25 0.307% * 0.0133% (0.22 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN THR 106 22.29 +/- 5.15 0.166% * 0.0243% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 701 (8.25, 8.26, 118.98 ppm): 2 diagonal assignments: * HN THR 106 - HN THR 106 (0.99) kept HN LYS+ 81 - HN LYS+ 81 (0.35) kept Peak 703 (4.28, 8.25, 118.98 ppm): 24 chemical-shift based assignments, quality = 0.908, support = 3.68, residual support = 18.8: * O HA THR 106 - HN THR 106 2.85 +/- 0.08 68.686% * 95.7829% (0.91 10.0 3.69 18.91) = 99.629% kept HA PRO 104 - HN THR 106 6.01 +/- 0.40 7.856% * 2.9352% (0.34 1.0 1.66 2.04) = 0.349% kept HA LEU 90 - HN THR 106 24.27 +/- 6.81 2.355% * 0.0831% (0.79 1.0 0.02 0.02) = 0.003% HD3 PRO 59 - HN THR 106 19.35 +/- 9.07 1.901% * 0.0931% (0.88 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HN LYS+ 81 8.70 +/- 1.08 2.900% * 0.0547% (0.52 1.0 0.02 0.02) = 0.002% HA PRO 52 - HN THR 106 19.12 +/- 7.32 1.596% * 0.0931% (0.88 1.0 0.02 0.02) = 0.002% HA SER 85 - HN LYS+ 81 11.24 +/- 1.68 1.807% * 0.0612% (0.58 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN THR 106 24.21 +/- 6.24 1.037% * 0.0958% (0.91 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HN LYS+ 81 9.96 +/- 1.62 2.487% * 0.0332% (0.32 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 81 13.81 +/- 3.59 1.211% * 0.0630% (0.60 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN THR 106 21.57 +/- 6.94 0.893% * 0.0831% (0.79 1.0 0.02 0.02) = 0.001% HA SER 85 - HN THR 106 22.20 +/- 7.09 0.568% * 0.0931% (0.88 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN LYS+ 81 21.04 +/- 5.42 0.738% * 0.0612% (0.58 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN THR 106 19.90 +/- 4.66 0.470% * 0.0867% (0.82 1.0 0.02 0.02) = 0.001% HA THR 106 - HN LYS+ 81 23.30 +/- 8.44 0.612% * 0.0630% (0.60 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN THR 106 18.50 +/- 6.59 0.731% * 0.0505% (0.48 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN LYS+ 81 14.58 +/- 2.16 0.659% * 0.0547% (0.52 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN LYS+ 81 18.08 +/- 4.89 0.485% * 0.0570% (0.54 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 19.05 +/- 7.69 0.867% * 0.0288% (0.27 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 81 21.03 +/- 8.07 0.609% * 0.0233% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 22.93 +/- 4.32 0.229% * 0.0612% (0.58 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 18.13 +/- 3.88 0.447% * 0.0140% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 21.81 +/- 5.40 0.312% * 0.0190% (0.18 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 18.57 +/- 4.29 0.544% * 0.0092% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 705 (0.91, 8.25, 118.98 ppm): 24 chemical-shift based assignments, quality = 0.744, support = 5.07, residual support = 22.0: * QG2 VAL 105 - HN THR 106 2.96 +/- 0.65 36.151% * 60.9392% (0.88 5.12 21.89) = 77.374% kept QG1 VAL 80 - HN LYS+ 81 4.14 +/- 0.40 13.142% * 26.7813% (0.34 5.83 23.14) = 12.362% kept QG1 VAL 105 - HN THR 106 3.15 +/- 0.69 32.872% * 8.8098% (0.17 3.79 21.89) = 10.171% kept QD1 LEU 17 - HN LYS+ 81 13.90 +/- 4.10 1.253% * 0.6103% (0.13 0.35 0.02) = 0.027% QG2 VAL 73 - HN LYS+ 81 7.98 +/- 1.85 2.793% * 0.1199% (0.45 0.02 0.02) = 0.012% QD1 LEU 17 - HN THR 106 17.37 +/- 6.06 5.010% * 0.0525% (0.20 0.02 0.02) = 0.009% QG1 VAL 47 - HN LYS+ 81 13.68 +/- 4.05 0.897% * 0.1611% (0.60 0.02 0.02) = 0.005% QD1 LEU 67 - HN LYS+ 81 12.80 +/- 3.57 0.831% * 0.1684% (0.63 0.02 0.02) = 0.005% QD1 LEU 67 - HN THR 106 16.53 +/- 3.47 0.469% * 0.2560% (0.95 0.02 0.02) = 0.004% QG2 VAL 105 - HN LYS+ 81 17.86 +/- 7.57 0.698% * 0.1565% (0.58 0.02 0.02) = 0.004% QG2 VAL 99 - HN THR 106 14.91 +/- 2.72 0.607% * 0.1716% (0.64 0.02 0.02) = 0.004% QG2 VAL 73 - HN THR 106 16.99 +/- 5.45 0.543% * 0.1822% (0.68 0.02 0.02) = 0.003% HG13 ILE 68 - HN LYS+ 81 15.69 +/- 3.22 0.521% * 0.1730% (0.64 0.02 0.02) = 0.003% QG2 VAL 87 - HN THR 106 20.65 +/- 6.02 0.344% * 0.2600% (0.97 0.02 0.02) = 0.003% QG2 VAL 87 - HN LYS+ 81 14.16 +/- 1.82 0.413% * 0.1710% (0.64 0.02 0.02) = 0.002% QG1 VAL 47 - HN THR 106 17.24 +/- 4.51 0.286% * 0.2449% (0.91 0.02 0.02) = 0.002% HG13 ILE 68 - HN THR 106 18.96 +/- 3.11 0.251% * 0.2629% (0.98 0.02 0.02) = 0.002% QG1 VAL 80 - HN THR 106 17.86 +/- 6.30 0.336% * 0.1396% (0.52 0.02 0.02) = 0.002% QG2 VAL 47 - HN LYS+ 81 14.27 +/- 3.93 0.741% * 0.0435% (0.16 0.02 0.02) = 0.001% QG2 VAL 99 - HN LYS+ 81 16.06 +/- 3.18 0.267% * 0.1129% (0.42 0.02 0.02) = 0.001% QG1 VAL 105 - HN LYS+ 81 17.70 +/- 7.39 0.813% * 0.0306% (0.11 0.02 0.02) = 0.001% QG2 VAL 47 - HN THR 106 17.53 +/- 4.74 0.349% * 0.0661% (0.25 0.02 0.02) = 0.001% QG1 VAL 40 - HN THR 106 19.06 +/- 3.11 0.177% * 0.0525% (0.20 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 81 17.53 +/- 3.27 0.237% * 0.0345% (0.13 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.00, 8.25, 118.98 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.45, residual support = 20.9: * HB VAL 105 - HN THR 106 4.13 +/- 0.53 51.800% * 76.4220% (0.82 4.57 21.89) = 95.217% kept HG3 PRO 104 - HN THR 106 7.45 +/- 0.93 11.718% * 11.5219% (0.22 2.59 2.04) = 3.248% kept HB2 LYS+ 108 - HN THR 106 8.61 +/- 0.72 6.331% * 9.3455% (0.68 0.68 0.15) = 1.423% kept HG2 GLU- 64 - HN THR 106 19.39 +/- 6.82 2.808% * 0.2748% (0.68 0.02 0.02) = 0.019% HB2 LYS+ 108 - HN LYS+ 81 24.53 +/- 9.43 2.884% * 0.1808% (0.45 0.02 0.02) = 0.013% HB2 GLU- 18 - HN THR 106 20.36 +/- 5.44 1.647% * 0.3058% (0.75 0.02 0.02) = 0.012% HG2 PRO 86 - HN LYS+ 81 14.66 +/- 2.20 1.880% * 0.2430% (0.60 0.02 0.02) = 0.011% HB VAL 105 - HN LYS+ 81 20.91 +/- 8.84 1.744% * 0.2199% (0.54 0.02 0.02) = 0.009% HG2 PRO 86 - HN THR 106 23.92 +/- 8.34 0.977% * 0.3693% (0.91 0.02 0.02) = 0.009% HB3 GLU- 75 - HN LYS+ 81 10.86 +/- 1.87 4.529% * 0.0653% (0.16 0.02 0.02) = 0.007% HB3 GLU- 75 - HN THR 106 18.02 +/- 6.45 2.730% * 0.0993% (0.24 0.02 0.02) = 0.007% HB2 LYS+ 44 - HN THR 106 20.97 +/- 4.40 1.944% * 0.1235% (0.30 0.02 0.02) = 0.006% HB2 GLU- 18 - HN LYS+ 81 18.26 +/- 3.62 0.873% * 0.2012% (0.50 0.02 0.02) = 0.004% HG2 GLU- 64 - HN LYS+ 81 19.72 +/- 5.29 0.950% * 0.1808% (0.45 0.02 0.02) = 0.004% HB3 PRO 31 - HN THR 106 19.09 +/- 3.80 0.885% * 0.1235% (0.30 0.02 0.02) = 0.003% HB2 LYS+ 44 - HN LYS+ 81 19.00 +/- 4.45 1.260% * 0.0812% (0.20 0.02 0.02) = 0.002% HB3 PRO 31 - HN LYS+ 81 17.67 +/- 3.79 1.199% * 0.0812% (0.20 0.02 0.02) = 0.002% HG3 PRO 104 - HN LYS+ 81 20.55 +/- 7.62 1.362% * 0.0586% (0.14 0.02 0.02) = 0.002% HB3 GLU- 45 - HN LYS+ 81 17.13 +/- 4.62 1.676% * 0.0406% (0.10 0.02 0.02) = 0.002% HB3 GLU- 45 - HN THR 106 20.22 +/- 4.86 0.804% * 0.0617% (0.15 0.02 0.02) = 0.001% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 707 (1.66, 8.24, 118.98 ppm): 10 chemical-shift based assignments, quality = 0.581, support = 5.39, residual support = 67.2: * O HB3 LYS+ 81 - HN LYS+ 81 2.53 +/- 0.34 80.995% * 91.1418% (0.58 10.0 5.46 68.27) = 98.481% kept HG3 ARG+ 84 - HN LYS+ 81 7.67 +/- 1.77 13.770% * 8.2409% (0.80 1.0 1.30 0.02) = 1.514% kept HB3 ARG+ 22 - HN LYS+ 81 20.36 +/- 5.26 1.164% * 0.0855% (0.54 1.0 0.02 0.02) = 0.001% HD3 LYS+ 55 - HN THR 106 19.03 +/- 7.63 1.757% * 0.0508% (0.32 1.0 0.02 0.02) = 0.001% HG3 ARG+ 84 - HN THR 106 21.77 +/- 7.13 0.557% * 0.1015% (0.64 1.0 0.02 0.02) = 0.001% HB3 ARG+ 22 - HN THR 106 19.10 +/- 4.87 0.618% * 0.0687% (0.43 1.0 0.02 0.02) = 0.001% HB3 MET 97 - HN LYS+ 81 18.50 +/- 2.40 0.288% * 0.0968% (0.61 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN THR 106 23.72 +/- 8.52 0.335% * 0.0732% (0.46 1.0 0.02 0.02) = 0.000% HB3 MET 97 - HN THR 106 20.02 +/- 3.19 0.250% * 0.0778% (0.49 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN LYS+ 81 21.46 +/- 5.57 0.266% * 0.0632% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.904, support = 4.35, residual support = 15.8: * HN VAL 47 - HN THR 46 2.96 +/- 0.13 63.830% * 79.0094% (0.92 4.50 16.45) = 95.772% kept HN ILE 48 - HN THR 46 4.96 +/- 0.48 15.062% * 11.7885% (0.53 1.18 0.02) = 3.372% kept HZ PHE 34 - HN THR 46 10.65 +/- 3.39 4.632% * 3.4503% (0.41 0.44 0.27) = 0.304% kept HZ2 TRP 51 - HN THR 46 9.35 +/- 2.96 6.422% * 2.4811% (0.41 0.32 0.02) = 0.303% kept QE PHE 34 - HN THR 46 9.59 +/- 2.50 4.312% * 2.5807% (0.41 0.33 0.27) = 0.211% kept HN ARG+ 84 - HN THR 46 14.19 +/- 3.67 3.734% * 0.3599% (0.94 0.02 0.02) = 0.026% QD PHE 34 - HN THR 46 10.59 +/- 1.81 2.008% * 0.3300% (0.87 0.02 0.27) = 0.013% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.51, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 4.01, residual support = 13.5: * O HB THR 46 - HN THR 46 2.66 +/- 0.60 89.917% * 99.7407% (0.99 10.0 4.01 13.54) = 99.991% kept HA LYS+ 55 - HN THR 46 10.52 +/- 2.58 4.910% * 0.0997% (0.99 1.0 0.02 0.02) = 0.005% HA SER 77 - HN THR 46 15.51 +/- 5.92 2.016% * 0.0731% (0.73 1.0 0.02 0.51) = 0.002% HA LYS+ 78 - HN THR 46 16.58 +/- 6.10 2.158% * 0.0451% (0.45 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN THR 46 16.46 +/- 4.61 0.999% * 0.0414% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.21, 7.79, 118.77 ppm): 8 chemical-shift based assignments, quality = 0.987, support = 4.78, residual support = 16.3: * T HN GLU- 45 - HN THR 46 2.71 +/- 0.58 72.472% * 98.1754% (0.99 10.00 4.79 16.39) = 99.618% kept HN SER 49 - HN THR 46 5.25 +/- 0.95 17.394% * 1.5495% (0.31 1.00 1.01 0.02) = 0.377% kept HN VAL 105 - HN THR 46 17.40 +/- 4.04 0.917% * 0.0859% (0.87 1.00 0.02 0.02) = 0.001% HN LEU 67 - HN THR 46 9.32 +/- 2.77 4.964% * 0.0134% (0.14 1.00 0.02 0.02) = 0.001% HN ALA 33 - HN THR 46 13.89 +/- 2.68 1.075% * 0.0601% (0.61 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN THR 46 16.45 +/- 2.56 0.748% * 0.0827% (0.83 1.00 0.02 0.02) = 0.001% HN GLY 58 - HN THR 46 13.73 +/- 2.74 0.994% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN THR 46 17.68 +/- 3.94 1.436% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 712 (4.10, 7.79, 118.77 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 3.7, residual support = 13.5: * O HA THR 46 - HN THR 46 2.72 +/- 0.11 90.649% * 99.5462% (0.65 10.0 3.70 13.54) = 99.990% kept HA ALA 70 - HN THR 46 11.91 +/- 3.61 3.865% * 0.1525% (0.99 1.0 0.02 0.02) = 0.007% HA ARG+ 53 - HN THR 46 11.09 +/- 2.64 3.827% * 0.0475% (0.31 1.0 0.02 0.02) = 0.002% HA VAL 105 - HN THR 46 19.00 +/- 4.00 0.460% * 0.1380% (0.90 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN THR 46 14.80 +/- 3.41 0.896% * 0.0525% (0.34 1.0 0.02 0.02) = 0.001% HB THR 106 - HN THR 46 21.20 +/- 4.36 0.303% * 0.0633% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.07, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.32, support = 3.2, residual support = 16.0: * HB2 GLU- 45 - HN THR 46 3.70 +/- 0.63 59.497% * 84.1736% (0.31 3.27 16.39) = 97.858% kept HB3 GLU- 75 - HN THR 46 13.34 +/- 4.68 5.600% * 13.1080% (0.92 0.17 0.02) = 1.434% kept HG3 ARG+ 53 - HN THR 46 10.37 +/- 3.28 13.392% * 1.5770% (0.94 0.02 0.02) = 0.413% kept HB2 LEU 43 - HN THR 46 6.40 +/- 1.14 16.581% * 0.8114% (0.49 0.02 0.02) = 0.263% kept HB VAL 65 - HN THR 46 11.80 +/- 3.60 4.928% * 0.3299% (0.20 0.02 0.02) = 0.032% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.22, 7.79, 118.77 ppm): 8 chemical-shift based assignments, quality = 0.992, support = 1.94, residual support = 3.48: HB2 GLU- 50 - HN THR 46 5.23 +/- 2.45 47.228% * 94.9196% (1.00 1.96 3.50) = 99.308% kept HG3 GLU- 75 - HN THR 46 13.86 +/- 5.08 15.818% * 0.6291% (0.65 0.02 0.02) = 0.220% kept HG2 GLU- 56 - HN THR 46 10.29 +/- 4.02 16.114% * 0.3317% (0.34 0.02 0.02) = 0.118% kept HG3 GLU- 54 - HN THR 46 11.83 +/- 2.79 7.740% * 0.5899% (0.61 0.02 0.02) = 0.101% kept HB3 PRO 52 - HN THR 46 12.14 +/- 2.61 5.076% * 0.8436% (0.87 0.02 0.02) = 0.095% HG3 GLU- 18 - HN THR 46 14.72 +/- 2.20 3.557% * 0.9704% (1.00 0.02 0.02) = 0.076% HA1 GLY 58 - HN THR 46 14.92 +/- 3.23 2.978% * 0.7432% (0.76 0.02 0.02) = 0.049% HG3 GLU- 107 - HN THR 46 20.98 +/- 5.43 1.488% * 0.9725% (1.00 0.02 0.02) = 0.032% Distance limit 4.72 A violated in 2 structures by 0.48 A, kept. Peak 715 (1.31, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 3.91, residual support = 13.5: * QG2 THR 46 - HN THR 46 2.56 +/- 0.71 93.406% * 98.7568% (0.92 3.91 13.54) = 99.974% kept HB2 LYS+ 55 - HN THR 46 10.50 +/- 2.77 3.721% * 0.3977% (0.73 0.02 0.02) = 0.016% QB ALA 103 - HN THR 46 14.20 +/- 3.67 1.145% * 0.5180% (0.94 0.02 0.02) = 0.006% HB3 LEU 74 - HN THR 46 13.41 +/- 3.02 1.210% * 0.2055% (0.37 0.02 0.02) = 0.003% HG2 LYS+ 81 - HN THR 46 18.57 +/- 4.29 0.517% * 0.1219% (0.22 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 716 (3.87, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.933, support = 0.98, residual support = 0.43: HB3 SER 77 - HN THR 46 14.56 +/- 6.59 28.287% * 53.2599% (0.95 1.06 0.51) = 55.811% kept HB3 SER 88 - HN THR 46 13.04 +/- 6.30 25.970% * 44.6855% (0.92 0.91 0.34) = 42.991% kept HB2 SER 85 - HN THR 46 12.59 +/- 5.21 18.677% * 0.8903% (0.84 0.02 0.02) = 0.616% kept HD3 PRO 86 - HN THR 46 13.52 +/- 4.83 14.125% * 0.5608% (0.53 0.02 0.02) = 0.293% kept HD2 PRO 86 - HN THR 46 13.76 +/- 4.96 12.941% * 0.6035% (0.57 0.02 0.02) = 0.289% kept Reference assignment not found: HA GLU- 45 - HN THR 46 Distance limit 5.20 A violated in 11 structures by 1.89 A, kept. Peak 717 (3.70, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.363, support = 5.63, residual support = 68.3: * O HA LYS+ 81 - HN LYS+ 81 2.73 +/- 0.07 95.314% * 99.5322% (0.36 10.0 5.63 68.27) = 99.995% kept HD2 PRO 52 - HN THR 106 18.57 +/- 6.68 2.181% * 0.1187% (0.43 1.0 0.02 0.02) = 0.003% HA SER 27 - HN THR 106 20.05 +/- 6.12 1.000% * 0.0544% (0.20 1.0 0.02 0.02) = 0.001% HA SER 27 - HN LYS+ 81 21.13 +/- 5.46 0.707% * 0.0673% (0.25 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HN LYS+ 81 23.66 +/- 4.20 0.287% * 0.1468% (0.54 1.0 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 106 23.81 +/- 8.37 0.511% * 0.0805% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.62, 8.24, 118.99 ppm): 16 chemical-shift based assignments, quality = 0.758, support = 0.02, residual support = 0.02: HG3 LYS+ 78 - HN LYS+ 81 6.43 +/- 1.38 33.543% * 9.5909% (0.88 0.02 0.02) = 43.687% kept HG3 LYS+ 78 - HN THR 106 20.83 +/- 8.93 11.579% * 7.7553% (0.71 0.02 0.02) = 12.195% kept HG LEU 23 - HN LYS+ 81 21.06 +/- 5.68 7.237% * 8.0288% (0.74 0.02 0.02) = 7.890% kept HG12 ILE 101 - HN THR 106 13.57 +/- 2.49 5.824% * 6.9707% (0.64 0.02 0.02) = 5.513% kept HG12 ILE 101 - HN LYS+ 81 18.36 +/- 5.29 4.487% * 8.6205% (0.79 0.02 0.02) = 5.252% kept HB2 LEU 67 - HN LYS+ 81 15.32 +/- 4.05 4.383% * 8.6205% (0.79 0.02 0.02) = 5.131% kept HB ILE 100 - HN THR 106 14.57 +/- 2.62 4.095% * 6.9707% (0.64 0.02 0.02) = 3.876% kept HB3 LEU 17 - HN THR 106 20.69 +/- 6.31 4.948% * 4.7143% (0.43 0.02 0.02) = 3.168% kept HB ILE 100 - HN LYS+ 81 17.95 +/- 4.42 2.561% * 8.6205% (0.79 0.02 0.02) = 2.998% kept HG LEU 23 - HN THR 106 18.20 +/- 5.06 2.924% * 6.4922% (0.60 0.02 0.02) = 2.578% kept HB3 LEU 17 - HN LYS+ 81 16.96 +/- 4.14 2.965% * 5.8301% (0.54 0.02 0.02) = 2.348% kept HB2 LEU 67 - HN THR 106 19.06 +/- 3.14 1.598% * 6.9707% (0.64 0.02 0.02) = 1.512% kept HB3 ARG+ 22 - HN LYS+ 81 20.36 +/- 5.26 6.867% * 1.3009% (0.12 0.02 0.02) = 1.213% kept HD3 LYS+ 32 - HN LYS+ 81 20.62 +/- 4.70 1.778% * 4.6788% (0.43 0.02 0.02) = 1.130% kept HD3 LYS+ 32 - HN THR 106 20.89 +/- 6.18 2.063% * 3.7833% (0.35 0.02 0.02) = 1.060% kept HB3 ARG+ 22 - HN THR 106 19.10 +/- 4.87 3.149% * 1.0519% (0.10 0.02 0.02) = 0.450% kept Distance limit 3.76 A violated in 19 structures by 2.14 A, eliminated. Peak unassigned. Peak 719 (7.54, 8.24, 118.99 ppm): 4 chemical-shift based assignments, quality = 0.675, support = 4.49, residual support = 15.9: * T HN ASP- 82 - HN LYS+ 81 2.89 +/- 0.17 97.759% * 99.1571% (0.68 10.00 4.49 15.92) = 99.994% kept T HN ASP- 82 - HN THR 106 22.21 +/- 7.99 0.683% * 0.8018% (0.55 10.00 0.02 0.02) = 0.006% HN VAL 65 - HN LYS+ 81 18.00 +/- 4.81 0.787% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% HN VAL 65 - HN THR 106 19.61 +/- 5.63 0.770% * 0.0184% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 720 (8.57, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.495, support = 5.35, residual support = 23.1: * T HN VAL 80 - HN LYS+ 81 2.62 +/- 0.17 96.761% * 98.7203% (0.50 10.00 5.35 23.14) = 99.992% kept T HN VAL 80 - HN THR 106 21.92 +/- 8.33 0.504% * 0.8691% (0.44 10.00 0.02 0.02) = 0.005% HN VAL 73 - HN LYS+ 81 11.07 +/- 2.06 1.738% * 0.1266% (0.64 1.00 0.02 0.02) = 0.002% HN VAL 73 - HN THR 106 21.02 +/- 5.53 0.473% * 0.1115% (0.56 1.00 0.02 0.02) = 0.001% HN THR 39 - HN LYS+ 81 20.14 +/- 4.11 0.336% * 0.0917% (0.46 1.00 0.02 0.02) = 0.000% HN THR 39 - HN THR 106 23.07 +/- 4.01 0.189% * 0.0808% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.20, 8.34, 118.74 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 4.16, residual support = 14.3: * HN TRP 51 - HN GLU- 50 3.29 +/- 0.91 94.068% * 58.3249% (0.91 4.22 14.31) = 95.689% kept HH2 TRP 51 - HN GLU- 50 9.05 +/- 1.42 5.932% * 41.6751% (0.91 3.01 14.31) = 4.311% kept Distance limit 4.23 A violated in 0 structures by 0.03 A, kept. Peak 726 (2.35, 8.34, 118.74 ppm): 3 chemical-shift based assignments, quality = 0.858, support = 4.15, residual support = 30.2: * HG3 GLU- 50 - HN GLU- 50 3.32 +/- 0.78 96.868% * 99.7909% (0.86 4.15 30.16) = 99.997% kept HB2 TYR 83 - HN GLU- 50 16.25 +/- 2.97 1.839% * 0.1235% (0.22 0.02 0.02) = 0.002% HB2 LYS+ 78 - HN GLU- 50 17.02 +/- 3.39 1.293% * 0.0856% (0.15 0.02 0.02) = 0.001% Distance limit 4.06 A violated in 0 structures by 0.03 A, kept. Peak 727 (1.73, 8.34, 118.74 ppm): 5 chemical-shift based assignments, quality = 0.986, support = 3.72, residual support = 29.8: * O HB3 GLU- 50 - HN GLU- 50 3.86 +/- 0.23 64.190% * 96.7260% (0.99 10.0 3.75 30.16) = 98.944% kept HB ILE 48 - HN GLU- 50 6.28 +/- 1.01 20.660% * 3.1897% (0.72 1.0 0.91 0.02) = 1.050% kept HB VAL 94 - HN GLU- 50 17.26 +/- 4.06 6.234% * 0.0299% (0.31 1.0 0.02 0.02) = 0.003% HB2 ARG+ 84 - HN GLU- 50 16.12 +/- 5.14 7.775% * 0.0215% (0.22 1.0 0.02 0.02) = 0.003% HB3 GLU- 18 - HN GLU- 50 16.21 +/- 2.40 1.141% * 0.0330% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.22, 8.34, 118.74 ppm): 8 chemical-shift based assignments, quality = 0.988, support = 5.08, residual support = 30.1: * O HB2 GLU- 50 - HN GLU- 50 3.20 +/- 0.33 58.908% * 97.2479% (0.99 10.0 5.09 30.16) = 99.842% kept HB3 PRO 52 - HN GLU- 50 8.79 +/- 0.76 3.151% * 2.3289% (0.83 1.0 0.57 0.10) = 0.128% kept HG2 GLU- 56 - HN GLU- 50 8.47 +/- 4.80 23.367% * 0.0300% (0.31 1.0 0.02 0.84) = 0.012% HG3 GLU- 54 - HN GLU- 50 10.30 +/- 2.21 7.853% * 0.0629% (0.64 1.0 0.02 0.02) = 0.009% HA1 GLY 58 - HN GLU- 50 12.86 +/- 3.80 3.805% * 0.0779% (0.79 1.0 0.02 0.02) = 0.005% HG3 GLU- 107 - HN GLU- 50 19.65 +/- 7.18 1.155% * 0.0970% (0.99 1.0 0.02 0.02) = 0.002% HG3 GLU- 75 - HN GLU- 50 15.41 +/- 3.79 1.296% * 0.0590% (0.60 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HN GLU- 50 16.92 +/- 2.06 0.465% * 0.0964% (0.98 1.0 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 729 (4.46, 8.34, 118.74 ppm): 9 chemical-shift based assignments, quality = 0.954, support = 4.15, residual support = 30.2: * O HA GLU- 50 - HN GLU- 50 2.63 +/- 0.26 80.461% * 99.3807% (0.95 10.0 4.15 30.16) = 99.980% kept HA ILE 101 - HN GLU- 50 12.98 +/- 5.09 6.342% * 0.1027% (0.99 1.0 0.02 0.02) = 0.008% HA ALA 103 - HN GLU- 50 14.75 +/- 6.72 4.284% * 0.0924% (0.89 1.0 0.02 0.02) = 0.005% HA PRO 86 - HN GLU- 50 15.77 +/- 7.58 1.875% * 0.0994% (0.95 1.0 0.02 0.15) = 0.002% HA ILE 100 - HN GLU- 50 13.56 +/- 3.40 1.280% * 0.1021% (0.98 1.0 0.02 0.02) = 0.002% HB THR 24 - HN GLU- 50 10.27 +/- 3.04 4.076% * 0.0204% (0.20 1.0 0.02 1.04) = 0.001% HA VAL 99 - HN GLU- 50 15.04 +/- 3.27 0.662% * 0.0893% (0.86 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN GLU- 50 15.30 +/- 2.62 0.590% * 0.0951% (0.91 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN GLU- 50 17.87 +/- 3.61 0.431% * 0.0180% (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 730 (3.96, 8.34, 118.74 ppm): 3 chemical-shift based assignments, quality = 0.704, support = 0.02, residual support = 0.02: HA ALA 93 - HN GLU- 50 19.85 +/- 3.79 30.343% * 64.0599% (0.98 0.02 0.02) = 60.828% kept HA1 GLY 92 - HN GLU- 50 19.42 +/- 4.68 35.049% * 17.9701% (0.27 0.02 0.02) = 19.710% kept HB THR 95 - HN GLU- 50 19.40 +/- 3.83 34.608% * 17.9701% (0.27 0.02 0.02) = 19.462% kept Distance limit 4.82 A violated in 20 structures by 11.00 A, eliminated. Peak unassigned. 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): 4 chemical-shift based assignments, quality = 0.969, support = 2.97, residual support = 6.36: * HB2 SER 49 - HN GLU- 50 3.82 +/- 0.55 81.423% * 99.0945% (0.97 2.97 6.37) = 99.934% kept HA LYS+ 63 - HN GLU- 50 14.11 +/- 4.54 5.335% * 0.5684% (0.83 0.02 0.02) = 0.038% HB3 SER 85 - HN GLU- 50 14.16 +/- 6.69 7.407% * 0.2321% (0.34 0.02 0.12) = 0.021% HA ALA 70 - HN GLU- 50 14.50 +/- 4.47 5.836% * 0.1050% (0.15 0.02 0.02) = 0.008% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 733 (1.52, 8.24, 118.79 ppm): 18 chemical-shift based assignments, quality = 0.531, support = 3.76, residual support = 22.9: * QG2 VAL 80 - HN LYS+ 81 3.33 +/- 0.59 50.463% * 92.2530% (0.54 3.79 23.14) = 98.972% kept HG LEU 43 - HN GLU- 45 5.38 +/- 0.66 16.561% * 2.4600% (0.06 0.93 0.42) = 0.866% kept HD3 LYS+ 108 - HN LYS+ 81 25.12 +/- 9.96 3.357% * 0.5186% (0.57 0.02 0.02) = 0.037% HG3 LYS+ 72 - HN LYS+ 81 12.44 +/- 2.87 2.055% * 0.6954% (0.77 0.02 0.02) = 0.030% HD3 LYS+ 108 - HN THR 106 10.60 +/- 1.45 3.721% * 0.3070% (0.34 0.02 0.15) = 0.024% HB2 LYS+ 72 - HN LYS+ 81 12.95 +/- 2.31 1.312% * 0.6127% (0.68 0.02 0.02) = 0.017% HG3 LYS+ 72 - HN GLU- 45 13.38 +/- 2.83 1.785% * 0.2013% (0.05 0.09 0.02) = 0.008% HG LEU 43 - HN LYS+ 81 18.14 +/- 3.03 0.432% * 0.8017% (0.88 0.02 0.02) = 0.007% HB2 LYS+ 72 - HN THR 106 21.47 +/- 5.10 0.851% * 0.3627% (0.40 0.02 0.02) = 0.007% HB2 LYS+ 72 - HN GLU- 45 12.66 +/- 2.27 1.590% * 0.1774% (0.04 0.09 0.02) = 0.006% QG2 VAL 80 - HN THR 106 18.63 +/- 6.40 0.972% * 0.2878% (0.32 0.02 0.02) = 0.006% HB3 LEU 23 - HN LYS+ 81 20.83 +/- 5.10 1.237% * 0.2229% (0.25 0.02 0.02) = 0.006% HG3 LYS+ 72 - HN THR 106 21.57 +/- 5.08 0.502% * 0.4117% (0.45 0.02 0.02) = 0.004% HB3 LEU 23 - HN GLU- 45 8.91 +/- 2.92 12.881% * 0.0148% (0.02 0.02 0.02) = 0.004% HG LEU 43 - HN THR 106 20.48 +/- 3.31 0.283% * 0.4746% (0.52 0.02 0.02) = 0.003% HB3 LEU 23 - HN THR 106 18.81 +/- 5.01 0.717% * 0.1319% (0.15 0.02 0.02) = 0.002% QG2 VAL 80 - HN GLU- 45 14.55 +/- 2.85 0.922% * 0.0322% (0.04 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN GLU- 45 21.72 +/- 5.22 0.359% * 0.0344% (0.04 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.50, 8.23, 118.79 ppm): 15 chemical-shift based assignments, quality = 0.685, support = 1.74, residual support = 2.94: HA ASN 76 - HN LYS+ 81 7.45 +/- 2.28 17.472% * 45.6175% (0.74 1.85 0.99) = 53.865% kept HA SER 77 - HN LYS+ 81 8.91 +/- 1.66 10.986% * 38.5294% (0.86 1.35 1.02) = 28.608% kept * HB THR 46 - HN GLU- 45 5.19 +/- 0.88 31.436% * 6.0944% (0.07 2.65 16.39) = 12.948% kept HB THR 46 - HN LYS+ 81 18.00 +/- 4.68 7.962% * 8.1063% (0.69 0.36 0.02) = 4.362% kept HA LYS+ 55 - HN THR 106 19.02 +/- 7.63 3.656% * 0.2092% (0.31 0.02 0.02) = 0.052% HA ASN 76 - HN THR 106 20.11 +/- 8.03 1.818% * 0.2266% (0.34 0.02 0.02) = 0.028% HA LYS+ 55 - HN LYS+ 81 21.62 +/- 5.25 0.791% * 0.4560% (0.69 0.02 0.02) = 0.024% HA SER 77 - HN THR 106 19.69 +/- 7.77 1.354% * 0.2612% (0.39 0.02 0.02) = 0.024% HA ALA 103 - HN THR 106 8.18 +/- 0.62 7.893% * 0.0403% (0.06 0.02 0.02) = 0.021% HA SER 77 - HN GLU- 45 15.12 +/- 5.86 4.585% * 0.0575% (0.09 0.02 1.02) = 0.018% HA LYS+ 55 - HN GLU- 45 11.32 +/- 2.53 5.622% * 0.0460% (0.07 0.02 0.02) = 0.017% HB THR 46 - HN THR 106 20.03 +/- 4.75 1.030% * 0.2092% (0.31 0.02 0.02) = 0.015% HA ASN 76 - HN GLU- 45 15.96 +/- 4.79 2.682% * 0.0498% (0.08 0.02 0.02) = 0.009% HA ALA 103 - HN LYS+ 81 19.98 +/- 6.92 1.388% * 0.0879% (0.13 0.02 0.02) = 0.008% HA ALA 103 - HN GLU- 45 16.67 +/- 3.95 1.325% * 0.0089% (0.01 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.24 A, kept. Peak 735 (2.25, 8.24, 118.79 ppm): 21 chemical-shift based assignments, quality = 0.841, support = 5.24, residual support = 22.9: * HB VAL 80 - HN LYS+ 81 3.65 +/- 0.42 37.846% * 92.2136% (0.85 5.29 23.14) = 98.457% kept HG3 GLU- 107 - HN THR 106 6.86 +/- 0.89 8.930% * 3.8876% (0.09 2.07 6.19) = 0.979% kept HB2 GLU- 50 - HN GLU- 45 6.35 +/- 2.54 17.463% * 0.8092% (0.01 4.38 8.63) = 0.399% kept HG3 GLU- 75 - HN LYS+ 81 10.17 +/- 1.84 2.589% * 1.6312% (0.57 0.14 0.02) = 0.119% kept HB3 PRO 52 - HN THR 106 19.38 +/- 7.84 4.241% * 0.0880% (0.22 0.02 0.02) = 0.011% HG2 GLU- 56 - HN THR 106 18.43 +/- 7.38 1.045% * 0.1976% (0.48 0.02 0.02) = 0.006% HG2 GLU- 56 - HN LYS+ 81 20.94 +/- 5.50 0.518% * 0.3337% (0.82 0.02 0.02) = 0.005% HG3 GLU- 75 - HN GLU- 45 13.27 +/- 5.59 10.822% * 0.0155% (0.04 0.02 0.02) = 0.005% HG2 GLU- 56 - HN GLU- 45 10.84 +/- 3.73 7.374% * 0.0221% (0.05 0.02 0.44) = 0.005% HG3 GLU- 75 - HN THR 106 18.39 +/- 7.07 1.143% * 0.1384% (0.34 0.02 0.02) = 0.004% HB VAL 80 - HN THR 106 22.61 +/- 8.08 0.583% * 0.2065% (0.50 0.02 0.02) = 0.003% HG3 GLU- 18 - HN THR 106 20.45 +/- 6.11 1.287% * 0.0424% (0.10 0.02 0.02) = 0.002% HB2 GLU- 50 - HN LYS+ 81 18.88 +/- 3.44 0.942% * 0.0558% (0.14 0.02 0.02) = 0.001% HG3 GLU- 107 - HN LYS+ 81 24.30 +/- 9.17 0.710% * 0.0633% (0.15 0.02 0.02) = 0.001% HB3 PRO 52 - HN LYS+ 81 24.67 +/- 4.59 0.246% * 0.1486% (0.36 0.02 0.02) = 0.001% HB2 GLU- 50 - HN THR 106 18.54 +/- 5.66 1.015% * 0.0330% (0.08 0.02 0.02) = 0.001% HG3 GLU- 18 - HN LYS+ 81 19.05 +/- 2.99 0.340% * 0.0715% (0.17 0.02 0.02) = 0.001% HB VAL 80 - HN GLU- 45 17.57 +/- 3.66 0.549% * 0.0231% (0.06 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 45 13.35 +/- 2.44 1.129% * 0.0099% (0.02 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 45 13.83 +/- 2.01 0.758% * 0.0047% (0.01 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 45 21.18 +/- 5.02 0.469% * 0.0042% (0.01 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 737 (2.48, 8.24, 118.79 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 0.02, residual support = 0.02: HB VAL 40 - HN LYS+ 81 20.73 +/- 4.29 8.944% * 34.6409% (0.87 0.02 0.02) = 35.232% kept HG3 PRO 35 - HN THR 106 25.00 +/- 7.26 10.487% * 15.1917% (0.38 0.02 0.02) = 18.115% kept HB VAL 40 - HN THR 106 22.41 +/- 4.30 7.362% * 20.5066% (0.51 0.02 0.02) = 17.168% kept HB VAL 40 - HN GLU- 45 8.63 +/- 0.88 58.001% * 2.2968% (0.06 0.02 0.02) = 15.148% kept HG3 PRO 35 - HN LYS+ 81 24.17 +/- 3.69 4.182% * 25.6626% (0.64 0.02 0.02) = 12.204% kept HG3 PRO 35 - HN GLU- 45 16.33 +/- 1.62 11.023% * 1.7015% (0.04 0.02 0.02) = 2.133% kept Distance limit 4.91 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 739 (0.94, 8.25, 118.79 ppm): 18 chemical-shift based assignments, quality = 0.716, support = 3.75, residual support = 21.6: * QG1 VAL 105 - HN THR 106 3.15 +/- 0.69 59.463% * 81.5566% (0.72 3.79 21.89) = 98.686% kept QG2 VAL 62 - HN LYS+ 81 16.35 +/- 6.61 4.182% * 7.0025% (0.54 0.44 0.02) = 0.596% kept QD1 LEU 17 - HN LYS+ 81 13.90 +/- 4.10 3.700% * 6.7712% (0.64 0.35 0.02) = 0.510% kept QD1 LEU 17 - HN THR 106 17.37 +/- 6.06 6.857% * 0.4291% (0.72 0.02 0.02) = 0.060% QG2 VAL 73 - HN LYS+ 81 7.98 +/- 1.85 9.101% * 0.2329% (0.39 0.02 0.02) = 0.043% QG1 VAL 105 - HN LYS+ 81 17.70 +/- 7.39 3.323% * 0.3840% (0.64 0.02 0.02) = 0.026% HG12 ILE 68 - HN LYS+ 81 15.59 +/- 3.63 1.538% * 0.2935% (0.49 0.02 0.02) = 0.009% HG3 LYS+ 63 - HN THR 106 20.79 +/- 7.24 1.478% * 0.2782% (0.47 0.02 0.02) = 0.008% HG3 LYS+ 63 - HN LYS+ 81 20.44 +/- 6.49 1.628% * 0.2484% (0.42 0.02 0.02) = 0.008% QG2 VAL 62 - HN THR 106 17.31 +/- 5.08 1.119% * 0.3592% (0.60 0.02 0.02) = 0.008% QG2 VAL 73 - HN THR 106 16.99 +/- 5.45 1.530% * 0.2608% (0.44 0.02 0.02) = 0.008% QG2 VAL 99 - HN THR 106 14.91 +/- 2.72 1.333% * 0.2782% (0.47 0.02 0.02) = 0.008% QG2 ILE 29 - HN THR 106 15.04 +/- 3.04 1.084% * 0.3287% (0.55 0.02 0.02) = 0.007% QG2 ILE 29 - HN LYS+ 81 15.39 +/- 3.21 0.981% * 0.2935% (0.49 0.02 0.02) = 0.006% QG2 VAL 99 - HN LYS+ 81 16.06 +/- 3.18 1.010% * 0.2484% (0.42 0.02 0.02) = 0.005% HG12 ILE 29 - HN LYS+ 81 19.04 +/- 4.01 0.651% * 0.3331% (0.56 0.02 0.02) = 0.004% HG12 ILE 29 - HN THR 106 18.63 +/- 3.71 0.546% * 0.3730% (0.62 0.02 0.02) = 0.004% HG12 ILE 68 - HN THR 106 19.36 +/- 3.15 0.475% * 0.3287% (0.55 0.02 0.02) = 0.003% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 741 (7.56, 7.57, 118.56 ppm): 1 diagonal assignment: * HN VAL 65 - HN VAL 65 (0.94) kept Peak 742 (0.70, 7.57, 118.56 ppm): 10 chemical-shift based assignments, quality = 0.913, support = 1.25, residual support = 1.12: QG2 ILE 101 - HN VAL 65 9.74 +/- 5.13 18.050% * 38.3812% (0.92 1.49 1.70) = 43.041% kept HG2 PRO 59 - HN VAL 65 9.94 +/- 2.77 13.391% * 38.1424% (0.99 1.37 1.09) = 31.732% kept QG2 ILE 48 - HN VAL 65 8.79 +/- 4.56 20.068% * 17.7768% (0.83 0.76 0.17) = 22.164% kept QG2 VAL 94 - HN VAL 65 12.40 +/- 3.06 8.879% * 3.9234% (0.53 0.27 0.02) = 2.164% kept HG LEU 67 - HN VAL 65 7.68 +/- 2.06 16.105% * 0.5487% (0.98 0.02 0.02) = 0.549% kept QG2 VAL 40 - HN VAL 65 13.42 +/- 3.78 8.390% * 0.2101% (0.37 0.02 0.02) = 0.110% kept QD1 ILE 19 - HN VAL 65 11.25 +/- 2.83 4.482% * 0.3396% (0.61 0.02 0.02) = 0.095% HG LEU 74 - HN VAL 65 11.40 +/- 3.59 4.152% * 0.2945% (0.53 0.02 0.02) = 0.076% HG12 ILE 19 - HN VAL 65 12.97 +/- 2.95 2.495% * 0.2725% (0.49 0.02 0.02) = 0.042% QD1 ILE 68 - HN VAL 65 10.10 +/- 1.80 3.988% * 0.1108% (0.20 0.02 0.02) = 0.027% Distance limit 4.01 A violated in 0 structures by 0.28 A, kept. Peak 743 (2.00, 7.57, 118.56 ppm): 9 chemical-shift based assignments, quality = 0.645, support = 3.07, residual support = 17.9: * HG2 GLU- 64 - HN VAL 65 3.51 +/- 0.67 62.563% * 95.9582% (0.65 3.08 17.92) = 99.682% kept HB2 GLU- 18 - HN VAL 65 15.09 +/- 3.63 10.891% * 0.6994% (0.73 0.02 0.02) = 0.126% kept HB2 LYS+ 108 - HN VAL 65 20.83 +/- 7.05 4.483% * 0.6994% (0.73 0.02 0.02) = 0.052% HG2 PRO 86 - HN VAL 65 18.69 +/- 6.57 2.974% * 0.8638% (0.90 0.02 0.02) = 0.043% HB3 GLU- 75 - HN VAL 65 12.46 +/- 5.22 7.916% * 0.2321% (0.24 0.02 0.02) = 0.031% HB VAL 105 - HN VAL 65 17.34 +/- 6.10 2.084% * 0.7712% (0.80 0.02 0.02) = 0.027% HB2 LYS+ 44 - HN VAL 65 13.42 +/- 3.50 5.395% * 0.2678% (0.28 0.02 0.02) = 0.024% HB3 PRO 31 - HN VAL 65 13.80 +/- 2.32 1.836% * 0.2678% (0.28 0.02 0.02) = 0.008% HG3 PRO 104 - HN VAL 65 16.36 +/- 5.72 1.858% * 0.2402% (0.25 0.02 0.02) = 0.007% Distance limit 3.89 A violated in 0 structures by 0.12 A, kept. Peak 744 (7.39, 7.57, 118.56 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 3.68, residual support = 17.9: * T HN GLU- 64 - HN VAL 65 3.13 +/- 0.95 92.605% * 99.9516% (0.92 10.00 3.68 17.92) = 99.998% kept HE22 GLN 102 - HN VAL 65 14.79 +/- 4.93 4.771% * 0.0214% (0.20 1.00 0.02 0.02) = 0.001% HE ARG+ 53 - HN VAL 65 14.77 +/- 3.83 2.624% * 0.0270% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.05 A, kept. Peak 745 (4.19, 7.57, 118.56 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 2.48, residual support = 17.9: * O HA GLU- 64 - HN VAL 65 3.05 +/- 0.51 85.752% * 99.6732% (1.00 10.0 2.48 17.92) = 99.984% kept HB3 SER 49 - HN VAL 65 12.17 +/- 4.88 7.524% * 0.1379% (0.25 1.0 0.11 0.02) = 0.012% HA VAL 73 - HN VAL 65 13.25 +/- 3.16 2.145% * 0.0798% (0.80 1.0 0.02 0.02) = 0.002% HA ASP- 82 - HN VAL 65 17.51 +/- 4.39 0.916% * 0.0894% (0.90 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN VAL 65 12.96 +/- 4.22 3.663% * 0.0197% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.24, 7.57, 118.56 ppm): 10 chemical-shift based assignments, quality = 0.839, support = 1.28, residual support = 0.8: HA PRO 59 - HN VAL 65 8.62 +/- 2.55 18.134% * 58.3433% (0.96 1.39 1.09) = 64.779% kept HA GLU- 56 - HN VAL 65 10.53 +/- 4.54 15.539% * 32.4287% (0.61 1.23 0.29) = 30.853% kept HA SER 49 - HN VAL 65 12.36 +/- 4.39 7.756% * 4.5134% (0.80 0.13 0.02) = 2.143% kept HB3 SER 49 - HN VAL 65 12.17 +/- 4.88 9.592% * 1.6490% (0.34 0.11 0.02) = 0.968% kept HA GLU- 18 - HN VAL 65 14.83 +/- 3.45 7.936% * 0.6659% (0.76 0.02 0.02) = 0.324% kept HA ALA 42 - HN VAL 65 12.96 +/- 4.22 11.075% * 0.3582% (0.41 0.02 0.02) = 0.243% kept HA GLU- 75 - HN VAL 65 12.39 +/- 5.28 11.310% * 0.3270% (0.37 0.02 0.02) = 0.226% kept HA GLU- 54 - HN VAL 65 13.12 +/- 3.40 4.815% * 0.7558% (0.87 0.02 0.02) = 0.223% kept HA LYS+ 108 - HN VAL 65 21.83 +/- 6.99 2.984% * 0.8242% (0.94 0.02 0.02) = 0.151% kept HA ARG+ 84 - HN VAL 65 16.20 +/- 5.01 10.860% * 0.1344% (0.15 0.02 0.02) = 0.089% Reference assignment not found: HA VAL 65 - HN VAL 65 Distance limit 4.48 A violated in 7 structures by 1.38 A, kept. Peak 747 (2.10, 7.57, 118.56 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 1.04, residual support = 1.04: * O HB VAL 65 - HN VAL 65 3.24 +/- 0.43 74.302% * 96.9484% (1.00 10.0 1.04 1.04) = 99.700% kept HG3 GLU- 56 - HN VAL 65 10.59 +/- 3.22 7.565% * 2.4720% (0.73 1.0 0.37 0.29) = 0.259% kept HB3 GLU- 75 - HN VAL 65 12.46 +/- 5.22 11.108% * 0.1851% (1.00 1.0 0.02 0.02) = 0.028% HB2 LEU 43 - HN VAL 65 11.55 +/- 2.22 2.551% * 0.1550% (0.83 1.0 0.02 0.02) = 0.005% HB3 LEU 43 - HN VAL 65 11.96 +/- 2.50 2.561% * 0.1418% (0.76 1.0 0.02 0.02) = 0.005% HB VAL 87 - HN VAL 65 19.23 +/- 6.91 1.913% * 0.0976% (0.53 1.0 0.02 0.02) = 0.003% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 748 (2.31, 7.57, 118.56 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 3.87, residual support = 17.9: * HG3 GLU- 64 - HN VAL 65 3.75 +/- 1.14 83.098% * 98.9183% (0.96 3.87 17.92) = 99.919% kept HB3 PRO 86 - HN VAL 65 19.47 +/- 6.34 8.168% * 0.5006% (0.94 0.02 0.02) = 0.050% HB2 PRO 86 - HN VAL 65 19.75 +/- 6.56 4.748% * 0.3635% (0.69 0.02 0.02) = 0.021% HB2 TYR 83 - HN VAL 65 15.85 +/- 4.44 3.986% * 0.2176% (0.41 0.02 0.02) = 0.011% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 749 (2.44, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 4.89, residual support = 36.0: HG3 GLU- 45 - HN GLU- 45 3.59 +/- 0.88 52.501% * 55.4277% (0.99 4.88 35.95) = 57.885% kept * HG2 GLU- 45 - HN GLU- 45 3.72 +/- 0.97 47.499% * 44.5723% (0.79 4.90 35.95) = 42.115% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 8.21, 118.40 ppm): 9 chemical-shift based assignments, quality = 0.809, support = 1.76, residual support = 4.43: QG2 ILE 29 - HN GLU- 45 5.51 +/- 2.04 30.181% * 33.0560% (0.79 2.04 5.70) = 50.921% kept HG12 ILE 29 - HN GLU- 45 7.69 +/- 1.88 13.754% * 36.3134% (0.89 2.00 5.70) = 25.492% kept HG12 ILE 68 - HN GLU- 45 7.25 +/- 1.72 17.679% * 18.3023% (0.79 1.13 0.41) = 16.515% kept * QG2 VAL 62 - HN GLU- 45 11.45 +/- 4.33 12.973% * 5.4369% (0.86 0.31 0.02) = 3.600% kept QG2 VAL 73 - HN GLU- 45 11.43 +/- 3.60 13.649% * 4.4779% (0.56 0.39 0.02) = 3.120% kept HG3 LYS+ 63 - HN GLU- 45 15.06 +/- 3.64 2.688% * 1.3638% (0.68 0.10 0.02) = 0.187% kept QD1 LEU 17 - HN GLU- 45 11.02 +/- 3.07 4.870% * 0.4008% (0.98 0.02 0.02) = 0.100% QG2 VAL 99 - HN GLU- 45 13.09 +/- 2.18 2.681% * 0.2453% (0.60 0.02 0.02) = 0.034% QG1 VAL 105 - HN GLU- 45 15.74 +/- 3.73 1.526% * 0.4035% (0.99 0.02 0.02) = 0.031% Distance limit 4.25 A violated in 2 structures by 0.42 A, kept. Peak 751 (2.26, 8.21, 118.40 ppm): 4 chemical-shift based assignments, quality = 0.585, support = 0.02, residual support = 0.231: HG2 GLU- 56 - HN GLU- 45 10.84 +/- 3.73 36.745% * 30.3966% (0.64 0.02 0.44) = 50.500% kept HG3 GLU- 75 - HN GLU- 45 13.27 +/- 5.59 32.742% * 16.0279% (0.34 0.02 0.02) = 23.727% kept HB VAL 80 - HN GLU- 45 17.57 +/- 3.66 8.593% * 45.3464% (0.95 0.02 0.02) = 17.618% kept HB3 PRO 52 - HN GLU- 45 13.35 +/- 2.44 21.919% * 8.2290% (0.17 0.02 0.02) = 8.155% kept Distance limit 4.08 A violated in 18 structures by 4.03 A, eliminated. Peak unassigned. Peak 752 (1.49, 8.21, 118.40 ppm): 6 chemical-shift based assignments, quality = 0.508, support = 0.848, residual support = 0.565: QB ALA 70 - HN GLU- 45 8.94 +/- 3.31 24.059% * 48.7436% (0.79 0.75 0.73) = 45.387% kept * HG LEU 43 - HN GLU- 45 5.38 +/- 0.66 41.383% * 20.8888% (0.27 0.93 0.42) = 33.455% kept HB3 LEU 67 - HN GLU- 45 7.64 +/- 2.30 25.188% * 20.1852% (0.25 1.00 0.46) = 19.677% kept HB2 LYS+ 72 - HN GLU- 45 12.66 +/- 2.27 4.004% * 4.8693% (0.68 0.09 0.02) = 0.755% kept HG3 LYS+ 72 - HN GLU- 45 13.38 +/- 2.83 4.343% * 4.0133% (0.56 0.09 0.02) = 0.675% kept HD3 LYS+ 108 - HN GLU- 45 21.72 +/- 5.22 1.022% * 1.2998% (0.79 0.02 0.02) = 0.051% Distance limit 4.73 A violated in 0 structures by 0.25 A, kept. Peak 753 (7.79, 8.22, 118.40 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 4.79, residual support = 16.4: * T HN THR 46 - HN GLU- 45 2.71 +/- 0.58 92.809% * 99.2265% (0.94 10.00 4.79 16.39) = 99.990% kept T HN ALA 93 - HN GLU- 45 16.51 +/- 2.87 0.893% * 0.6433% (0.61 10.00 0.02 0.02) = 0.006% HN VAL 87 - HN GLU- 45 14.40 +/- 4.98 2.446% * 0.0994% (0.94 1.00 0.02 0.10) = 0.003% HN LYS+ 55 - HN GLU- 45 10.94 +/- 2.31 3.853% * 0.0307% (0.29 1.00 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.90, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 4.06, residual support = 8.71: * T HN LYS+ 44 - HN GLU- 45 3.11 +/- 0.47 97.885% * 99.9276% (0.71 10.00 4.06 8.71) = 99.998% kept HN LEU 90 - HN GLU- 45 15.19 +/- 4.46 2.115% * 0.0724% (0.52 1.00 0.02 0.02) = 0.002% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 755 (2.02, 8.21, 118.40 ppm): 12 chemical-shift based assignments, quality = 0.792, support = 5.38, residual support = 34.0: * O HB3 GLU- 45 - HN GLU- 45 3.02 +/- 0.59 35.167% * 70.8863% (0.91 10.0 5.55 35.95) = 75.542% kept O HB2 GLU- 45 - HN GLU- 45 2.86 +/- 0.45 37.743% * 15.1967% (0.20 10.0 5.55 35.95) = 17.381% kept HB2 LYS+ 44 - HN GLU- 45 4.04 +/- 0.74 18.559% * 12.4211% (0.99 1.0 3.24 8.71) = 6.986% kept HB3 GLU- 75 - HN GLU- 45 12.82 +/- 4.91 2.466% * 1.0871% (0.44 1.0 0.63 0.02) = 0.081% HB3 PRO 31 - HN GLU- 45 10.21 +/- 2.62 1.877% * 0.0768% (0.99 1.0 0.02 0.02) = 0.004% HB VAL 62 - HN GLU- 45 14.23 +/- 5.10 1.307% * 0.0316% (0.41 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 45 13.12 +/- 2.85 0.591% * 0.0615% (0.79 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN GLU- 45 13.17 +/- 2.59 0.510% * 0.0558% (0.72 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 45 14.52 +/- 4.70 0.697% * 0.0404% (0.52 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 45 14.79 +/- 4.57 0.627% * 0.0316% (0.41 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 45 18.28 +/- 4.08 0.278% * 0.0497% (0.64 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 20.78 +/- 4.51 0.178% * 0.0615% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 758 (8.21, 8.22, 118.42 ppm): 1 diagonal assignment: * HN GLU- 45 - HN GLU- 45 (0.95) kept Peak 759 (2.43, 8.22, 118.42 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 4.89, residual support = 36.0: * HG2 GLU- 45 - HN GLU- 45 3.72 +/- 0.97 47.499% * 55.6379% (0.96 4.90 35.95) = 53.155% kept HG3 GLU- 45 - HN GLU- 45 3.59 +/- 0.88 52.501% * 44.3621% (0.77 4.88 35.95) = 46.845% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 761 (0.93, 8.22, 118.42 ppm): 11 chemical-shift based assignments, quality = 0.662, support = 1.75, residual support = 4.27: QG2 ILE 29 - HN GLU- 45 5.51 +/- 2.04 25.027% * 29.9212% (0.66 2.04 5.70) = 49.206% kept HG12 ILE 29 - HN GLU- 45 7.69 +/- 1.88 10.845% * 34.2110% (0.77 2.00 5.70) = 24.381% kept HG12 ILE 68 - HN GLU- 45 7.25 +/- 1.72 13.015% * 16.5666% (0.66 1.13 0.41) = 14.169% kept HG13 ILE 68 - HN GLU- 45 7.59 +/- 1.83 11.034% * 6.1037% (0.17 1.63 0.41) = 4.425% kept * QG2 VAL 62 - HN GLU- 45 11.45 +/- 4.33 11.238% * 5.0543% (0.73 0.31 0.02) = 3.732% kept QG2 VAL 73 - HN GLU- 45 11.43 +/- 3.60 9.857% * 5.7327% (0.66 0.39 0.02) = 3.713% kept HG3 LYS+ 63 - HN GLU- 45 15.06 +/- 3.64 2.165% * 1.1861% (0.54 0.10 0.02) = 0.169% kept QD1 LEU 17 - HN GLU- 45 11.02 +/- 3.07 3.329% * 0.4258% (0.95 0.02 0.02) = 0.093% QG2 VAL 87 - HN GLU- 45 12.38 +/- 4.92 10.719% * 0.0658% (0.15 0.02 0.10) = 0.046% QG2 VAL 99 - HN GLU- 45 13.09 +/- 2.18 1.606% * 0.3099% (0.69 0.02 0.02) = 0.033% QG1 VAL 105 - HN GLU- 45 15.74 +/- 3.73 1.164% * 0.4229% (0.95 0.02 0.02) = 0.032% Distance limit 4.49 A violated in 1 structures by 0.27 A, kept. Peak 762 (1.49, 8.22, 118.42 ppm): 6 chemical-shift based assignments, quality = 0.584, support = 0.849, residual support = 0.586: QB ALA 70 - HN GLU- 45 8.94 +/- 3.31 24.059% * 52.3087% (0.88 0.75 0.73) = 50.252% kept HB3 LEU 67 - HN GLU- 45 7.64 +/- 2.30 25.188% * 28.2814% (0.36 1.00 0.46) = 28.444% kept HG LEU 43 - HN GLU- 45 5.38 +/- 0.66 41.383% * 12.2479% (0.17 0.93 0.42) = 20.239% kept HB2 LYS+ 72 - HN GLU- 45 12.66 +/- 2.27 4.004% * 3.4717% (0.50 0.09 0.02) = 0.555% kept HG3 LYS+ 72 - HN GLU- 45 13.38 +/- 2.83 4.343% * 2.7128% (0.39 0.09 0.02) = 0.470% kept HD3 LYS+ 108 - HN GLU- 45 21.72 +/- 5.22 1.022% * 0.9775% (0.62 0.02 0.02) = 0.040% Distance limit 4.88 A violated in 0 structures by 0.18 A, kept. Peak 763 (4.22, 8.22, 118.42 ppm): 9 chemical-shift based assignments, quality = 0.883, support = 2.99, residual support = 7.8: * HA ALA 42 - HN GLU- 45 4.82 +/- 1.16 41.243% * 32.9007% (0.95 2.73 4.36) = 50.359% kept HA SER 49 - HN GLU- 45 7.50 +/- 2.31 21.194% * 32.8895% (0.69 3.72 11.30) = 25.870% kept HB3 SER 49 - HN GLU- 45 7.82 +/- 2.34 19.006% * 33.5845% (0.96 2.76 11.30) = 23.690% kept HA GLU- 18 - HN GLU- 45 12.58 +/- 2.26 3.945% * 0.1861% (0.73 0.02 0.02) = 0.027% HA GLU- 54 - HN GLU- 45 12.45 +/- 2.58 4.127% * 0.1575% (0.62 0.02 0.02) = 0.024% HA ASP- 82 - HN GLU- 45 15.82 +/- 3.76 3.216% * 0.1185% (0.47 0.02 0.02) = 0.014% HA GLU- 64 - HN GLU- 45 13.42 +/- 3.42 3.639% * 0.0607% (0.24 0.02 0.02) = 0.008% HA PRO 59 - HN GLU- 45 14.38 +/- 2.23 2.813% * 0.0542% (0.21 0.02 0.02) = 0.006% HA LYS+ 108 - HN GLU- 45 21.98 +/- 5.33 0.816% * 0.0482% (0.19 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.23 A, kept. Peak 764 (2.02, 8.22, 118.42 ppm): 12 chemical-shift based assignments, quality = 0.789, support = 5.4, residual support = 34.2: * O HB3 GLU- 45 - HN GLU- 45 3.02 +/- 0.59 35.167% * 68.2090% (0.94 10.0 5.55 35.95) = 71.891% kept O HB2 GLU- 45 - HN GLU- 45 2.86 +/- 0.45 37.743% * 19.3477% (0.27 10.0 5.55 35.95) = 21.886% kept HB2 LYS+ 44 - HN GLU- 45 4.04 +/- 0.74 18.559% * 11.0331% (0.94 1.0 3.24 8.71) = 6.137% kept HB3 GLU- 75 - HN GLU- 45 12.82 +/- 4.91 2.466% * 1.0511% (0.46 1.0 0.63 0.02) = 0.078% HB3 PRO 31 - HN GLU- 45 10.21 +/- 2.62 1.877% * 0.0682% (0.94 1.0 0.02 0.02) = 0.004% HB VAL 62 - HN GLU- 45 14.23 +/- 5.10 1.307% * 0.0366% (0.50 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 45 13.12 +/- 2.85 0.591% * 0.0478% (0.66 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 45 14.79 +/- 4.57 0.627% * 0.0366% (0.50 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN GLU- 45 13.17 +/- 2.59 0.510% * 0.0422% (0.58 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 45 14.52 +/- 4.70 0.697% * 0.0286% (0.39 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 45 20.78 +/- 4.51 0.178% * 0.0624% (0.86 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 45 18.28 +/- 4.08 0.278% * 0.0366% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 765 (2.25, 8.22, 118.42 ppm): 4 chemical-shift based assignments, quality = 0.615, support = 0.02, residual support = 0.228: HG2 GLU- 56 - HN GLU- 45 10.84 +/- 3.73 36.745% * 30.8862% (0.69 0.02 0.44) = 49.836% kept HG3 GLU- 75 - HN GLU- 45 13.27 +/- 5.59 32.742% * 17.4864% (0.39 0.02 0.02) = 25.141% kept HB VAL 80 - HN GLU- 45 17.57 +/- 3.66 8.593% * 42.1578% (0.95 0.02 0.02) = 15.908% kept HB3 PRO 52 - HN GLU- 45 13.35 +/- 2.44 21.919% * 9.4696% (0.21 0.02 0.02) = 9.115% kept Distance limit 4.32 A violated in 18 structures by 3.81 A, eliminated. Peak unassigned. Peak 766 (4.14, 8.11, 118.45 ppm): 5 chemical-shift based assignments, quality = 0.746, support = 3.21, residual support = 16.2: O HA VAL 87 - HN SER 88 3.02 +/- 0.52 83.501% * 99.7351% (0.75 10.0 3.21 16.19) = 99.982% kept HD2 PRO 59 - HN SER 88 22.05 +/- 8.41 9.166% * 0.0913% (0.68 1.0 0.02 0.02) = 0.010% HA2 GLY 71 - HN SER 88 11.74 +/- 4.15 5.950% * 0.1102% (0.82 1.0 0.02 0.02) = 0.008% HA ARG+ 53 - HN SER 88 21.23 +/- 7.42 0.735% * 0.0369% (0.28 1.0 0.02 0.02) = 0.000% HB THR 106 - HN SER 88 25.67 +/- 7.11 0.648% * 0.0266% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.11, 118.45 ppm): 5 chemical-shift based assignments, quality = 0.415, support = 2.48, residual support = 14.2: * O HB3 SER 88 - HN SER 88 3.13 +/- 0.65 56.718% * 82.9556% (0.40 10.0 2.51 14.75) = 96.153% kept HD2 PRO 86 - HN SER 88 5.65 +/- 1.30 10.973% * 14.5294% (0.88 1.0 1.60 0.02) = 3.258% kept HD3 PRO 86 - HN SER 88 5.91 +/- 1.34 9.602% * 1.9951% (0.12 1.0 1.59 0.02) = 0.391% kept HB2 SER 85 - HN SER 88 5.34 +/- 1.53 22.379% * 0.4298% (0.30 1.0 0.14 0.02) = 0.197% kept HB3 SER 77 - HN SER 88 19.20 +/- 3.48 0.329% * 0.0901% (0.43 1.0 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 768 (8.11, 8.11, 118.45 ppm): 1 diagonal assignment: * HN SER 88 - HN SER 88 (0.89) kept Peak 769 (7.79, 8.11, 118.45 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 3.28, residual support = 16.2: * T HN VAL 87 - HN SER 88 2.98 +/- 0.86 90.232% * 97.6781% (0.89 10.00 3.28 16.19) = 99.890% kept HN THR 46 - HN SER 88 14.42 +/- 5.90 4.228% * 2.2133% (0.88 1.00 0.46 0.34) = 0.106% kept HN ALA 93 - HN SER 88 11.09 +/- 1.78 3.551% * 0.0716% (0.65 1.00 0.02 0.02) = 0.003% HN LYS+ 55 - HN SER 88 20.18 +/- 7.25 1.989% * 0.0370% (0.34 1.00 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.78, 8.11, 118.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA ASN 89 - HN SER 88 Peak unassigned. Peak 771 (4.39, 8.11, 118.45 ppm): 9 chemical-shift based assignments, quality = 0.47, support = 2.89, residual support = 14.8: * O HA SER 88 - HN SER 88 2.67 +/- 0.25 86.742% * 99.3142% (0.47 10.0 2.89 14.75) = 99.984% kept HA TRP 51 - HN SER 88 18.18 +/- 7.74 4.265% * 0.1577% (0.75 1.0 0.02 0.02) = 0.008% HA ASN 57 - HN SER 88 22.65 +/- 8.71 1.834% * 0.1145% (0.54 1.0 0.02 0.02) = 0.002% HA LYS+ 60 - HN SER 88 19.19 +/- 7.16 1.639% * 0.0919% (0.43 1.0 0.02 0.02) = 0.002% HA ALA 37 - HN SER 88 20.12 +/- 5.25 1.243% * 0.1069% (0.51 1.0 0.02 0.02) = 0.002% HA THR 38 - HN SER 88 18.84 +/- 4.47 0.977% * 0.0708% (0.34 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN SER 88 16.62 +/- 4.97 1.691% * 0.0374% (0.18 1.0 0.02 0.02) = 0.001% HA THR 24 - HN SER 88 20.53 +/- 6.77 0.560% * 0.0776% (0.37 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN SER 88 19.19 +/- 6.36 1.050% * 0.0291% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 772 (4.90, 8.11, 118.45 ppm): 5 chemical-shift based assignments, quality = 0.479, support = 0.02, residual support = 0.02: HA SER 69 - HN SER 88 13.70 +/- 4.03 32.988% * 15.1754% (0.34 0.02 0.02) = 26.723% kept HA GLN 102 - HN SER 88 19.71 +/- 4.79 16.379% * 27.7746% (0.61 0.02 0.02) = 24.283% kept HA ALA 33 - HN SER 88 17.96 +/- 4.07 16.369% * 27.7746% (0.61 0.02 0.02) = 24.270% kept HA HIS+ 98 - HN SER 88 18.52 +/- 3.48 14.241% * 21.2734% (0.47 0.02 0.02) = 16.172% kept HA ILE 19 - HN SER 88 15.59 +/- 2.04 20.023% * 8.0019% (0.18 0.02 0.02) = 8.553% kept Reference assignment not found: HA ASN 89 - HN SER 88 Distance limit 5.50 A violated in 20 structures by 5.50 A, eliminated. Peak unassigned. Peak 773 (0.91, 8.11, 118.45 ppm): 11 chemical-shift based assignments, quality = 0.82, support = 3.66, residual support = 15.4: * QG2 VAL 87 - HN SER 88 3.38 +/- 0.99 47.289% * 84.4158% (0.82 3.80 16.19) = 95.395% kept QG1 VAL 47 - HN SER 88 10.86 +/- 5.60 14.217% * 13.0247% (0.75 0.65 0.02) = 4.425% kept QD1 LEU 17 - HN SER 88 9.21 +/- 5.29 13.630% * 0.1337% (0.25 0.02 0.19) = 0.044% QD1 LEU 67 - HN SER 88 13.35 +/- 3.70 3.398% * 0.4313% (0.80 0.02 0.02) = 0.035% QG2 VAL 73 - HN SER 88 11.95 +/- 2.01 2.362% * 0.3851% (0.72 0.02 0.02) = 0.022% QG2 VAL 47 - HN SER 88 11.52 +/- 5.72 10.404% * 0.0842% (0.16 0.02 0.02) = 0.021% QG2 VAL 105 - HN SER 88 19.26 +/- 6.56 1.934% * 0.3851% (0.72 0.02 0.02) = 0.018% QG2 VAL 99 - HN SER 88 15.42 +/- 4.24 1.876% * 0.3675% (0.68 0.02 0.02) = 0.016% HG13 ILE 68 - HN SER 88 14.41 +/- 1.76 1.057% * 0.4549% (0.85 0.02 0.02) = 0.011% QG1 VAL 105 - HN SER 88 18.96 +/- 6.79 2.722% * 0.1199% (0.22 0.02 0.02) = 0.008% QG1 VAL 80 - HN SER 88 13.95 +/- 2.24 1.112% * 0.1977% (0.37 0.02 0.02) = 0.005% Distance limit 5.24 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): 4 chemical-shift based assignments, quality = 0.892, support = 2.37, residual support = 10.8: * HG3 LYS+ 44 - HN LYS+ 44 3.44 +/- 0.57 74.814% * 89.6187% (0.90 2.40 11.00) = 98.424% kept QD1 ILE 68 - HN LYS+ 44 6.87 +/- 1.35 17.350% * 5.2526% (0.14 0.91 0.25) = 1.338% kept HG3 LYS+ 66 - HN LYS+ 44 11.66 +/- 2.19 2.902% * 4.4807% (0.37 0.29 0.02) = 0.191% kept HG12 ILE 100 - HN LYS+ 44 12.69 +/- 2.99 4.934% * 0.6480% (0.78 0.02 0.02) = 0.047% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.26, 7.90, 118.11 ppm): 3 chemical-shift based assignments, quality = 0.417, support = 0.02, residual support = 0.02: HG2 GLU- 56 - HN LYS+ 44 12.42 +/- 3.73 43.930% * 29.0077% (0.34 0.02 0.02) = 48.397% kept HB VAL 80 - HN LYS+ 44 18.19 +/- 3.63 14.638% * 59.0669% (0.69 0.02 0.02) = 32.837% kept HG3 GLU- 75 - HN LYS+ 44 13.75 +/- 5.29 41.432% * 11.9254% (0.14 0.02 0.02) = 18.765% kept Reference assignment not found: HB2 LYS+ 44 - HN LYS+ 44 Distance limit 4.35 A violated in 18 structures by 5.33 A, eliminated. Peak unassigned. Peak 777 (3.52, 7.90, 118.11 ppm): 3 chemical-shift based assignments, quality = 0.782, support = 2.8, residual support = 11.0: * O HA LYS+ 44 - HN LYS+ 44 2.77 +/- 0.10 85.718% * 96.7443% (0.78 10.0 2.81 11.00) = 99.588% kept HB3 SER 69 - HN LYS+ 44 9.38 +/- 2.87 11.578% * 2.8768% (0.44 1.0 1.06 0.24) = 0.400% kept HA1 GLY 30 - HN LYS+ 44 10.19 +/- 2.10 2.704% * 0.3789% (0.20 1.0 0.31 0.02) = 0.012% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.08, 7.90, 118.11 ppm): 6 chemical-shift based assignments, quality = 0.668, support = 3.8, residual support = 7.61: * HB2 LEU 43 - HN LYS+ 44 4.17 +/- 0.43 36.924% * 70.8776% (0.85 3.56 7.66) = 69.897% kept HB3 LEU 43 - HN LYS+ 44 3.80 +/- 0.52 47.339% * 23.3145% (0.23 4.45 7.66) = 29.478% kept HB3 GLU- 75 - HN LYS+ 44 13.26 +/- 4.71 4.041% * 3.5293% (0.89 0.17 0.02) = 0.381% kept HG3 GLU- 56 - HN LYS+ 44 12.41 +/- 3.95 4.082% * 1.8017% (0.20 0.38 0.02) = 0.196% kept HB VAL 65 - HN LYS+ 44 11.99 +/- 3.24 3.640% * 0.2721% (0.58 0.02 0.02) = 0.026% HG3 ARG+ 53 - HN LYS+ 44 12.86 +/- 3.57 3.974% * 0.2048% (0.44 0.02 0.02) = 0.022% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.20, 7.90, 118.11 ppm): 4 chemical-shift based assignments, quality = 0.621, support = 4.06, residual support = 8.71: * T HN GLU- 45 - HN LYS+ 44 3.11 +/- 0.47 95.014% * 99.7351% (0.62 10.00 4.06 8.71) = 99.994% kept HN ALA 33 - HN LYS+ 44 12.18 +/- 2.60 2.870% * 0.1401% (0.87 1.00 0.02 0.02) = 0.004% HN VAL 94 - HN LYS+ 44 15.93 +/- 2.63 1.113% * 0.0597% (0.37 1.00 0.02 0.02) = 0.001% HN VAL 105 - HN LYS+ 44 18.10 +/- 3.52 1.004% * 0.0651% (0.41 1.00 0.02 0.02) = 0.001% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.48, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.715, support = 1.57, residual support = 1.12: QB ALA 70 - HN LYS+ 44 8.86 +/- 2.74 37.952% * 57.5700% (0.88 1.44 0.85) = 56.856% kept HB3 LEU 67 - HN LYS+ 44 8.07 +/- 2.53 40.945% * 39.9959% (0.50 1.76 1.50) = 42.614% kept HB2 LYS+ 72 - HN LYS+ 44 12.86 +/- 1.88 9.284% * 1.1982% (0.30 0.09 0.02) = 0.289% kept HG3 LYS+ 72 - HN LYS+ 44 13.55 +/- 2.74 9.625% * 0.8759% (0.22 0.09 0.02) = 0.219% kept HD3 LYS+ 108 - HN LYS+ 44 21.79 +/- 5.06 2.194% * 0.3601% (0.40 0.02 0.02) = 0.021% Reference assignment not found: HB3 LEU 43 - HN LYS+ 44 Distance limit 4.65 A violated in 11 structures by 1.64 A, kept. Peak 781 (0.91, 7.90, 118.11 ppm): 12 chemical-shift based assignments, quality = 0.776, support = 0.702, residual support = 0.865: QD1 LEU 67 - HN LYS+ 44 7.76 +/- 2.40 14.621% * 36.8656% (0.85 0.76 1.50) = 40.494% kept HG13 ILE 68 - HN LYS+ 44 7.39 +/- 1.48 13.402% * 37.3206% (0.89 0.75 0.25) = 37.577% kept QG2 VAL 73 - HN LYS+ 44 11.57 +/- 3.76 9.920% * 14.4713% (0.66 0.39 0.02) = 10.785% kept QG1 VAL 40 - HN LYS+ 44 5.89 +/- 0.94 18.415% * 6.7027% (0.16 0.75 1.76) = 9.273% kept * QG1 VAL 47 - HN LYS+ 44 7.05 +/- 1.57 14.037% * 0.9153% (0.81 0.02 0.02) = 0.965% kept QG2 VAL 87 - HN LYS+ 44 13.35 +/- 3.93 3.176% * 0.9849% (0.87 0.02 0.02) = 0.235% kept QG2 VAL 47 - HN LYS+ 44 7.03 +/- 1.44 11.876% * 0.2272% (0.20 0.02 0.02) = 0.203% kept QG2 VAL 105 - HN LYS+ 44 16.05 +/- 3.51 2.818% * 0.8853% (0.78 0.02 0.02) = 0.187% kept QG2 VAL 99 - HN LYS+ 44 13.23 +/- 1.91 1.701% * 0.7011% (0.62 0.02 0.02) = 0.090% QD1 LEU 17 - HN LYS+ 44 11.07 +/- 2.75 4.577% * 0.2272% (0.20 0.02 0.02) = 0.078% QG1 VAL 105 - HN LYS+ 44 16.19 +/- 3.48 4.108% * 0.2020% (0.18 0.02 0.02) = 0.062% QG1 VAL 80 - HN LYS+ 44 14.44 +/- 2.85 1.349% * 0.4968% (0.44 0.02 0.02) = 0.050% Distance limit 4.91 A violated in 0 structures by 0.10 A, kept. Peak 782 (1.80, 7.90, 118.11 ppm): 7 chemical-shift based assignments, quality = 0.872, support = 3.13, residual support = 11.0: O HB3 LYS+ 44 - HN LYS+ 44 2.65 +/- 0.52 86.252% * 99.6169% (0.87 10.0 3.13 11.00) = 99.991% kept HG2 PRO 31 - HN LYS+ 44 9.49 +/- 2.32 4.005% * 0.0827% (0.72 1.0 0.02 0.21) = 0.004% HB3 ARG+ 53 - HN LYS+ 44 12.19 +/- 3.26 4.039% * 0.0352% (0.31 1.0 0.02 0.02) = 0.002% HB3 LYS+ 63 - HN LYS+ 44 15.20 +/- 4.00 1.378% * 0.0953% (0.83 1.0 0.02 0.02) = 0.002% HB VAL 73 - HN LYS+ 44 12.92 +/- 4.29 3.085% * 0.0204% (0.18 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 44 14.82 +/- 2.35 0.968% * 0.0463% (0.41 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN LYS+ 44 21.36 +/- 5.28 0.273% * 0.1032% (0.90 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.78, 7.90, 118.11 ppm): 1 chemical-shift based assignment, quality = 0.475, support = 0.02, residual support = 0.02: HB3 SER 27 - HN LYS+ 44 12.80 +/- 3.53 100.000% *100.0000% (0.48 0.02 0.02) = 100.000% kept Distance limit 4.88 A violated in 19 structures by 7.93 A, eliminated. Peak unassigned. 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): 14 chemical-shift based assignments, quality = 0.614, support = 3.95, residual support = 17.1: * O HA PRO 59 - HN LYS+ 60 3.15 +/- 0.33 42.390% * 79.6580% (0.60 10.0 3.99 17.20) = 87.489% kept HD3 PRO 59 - HN LYS+ 60 4.10 +/- 0.86 27.381% * 17.0885% (0.68 1.0 3.79 17.20) = 12.123% kept HA VAL 65 - HN LYS+ 60 8.84 +/- 2.80 8.031% * 1.1667% (0.76 1.0 0.23 0.02) = 0.243% kept HA GLU- 75 - HN LYS+ 60 14.92 +/- 6.23 2.901% * 1.4113% (0.99 1.0 0.22 0.02) = 0.106% kept HA GLU- 56 - HN LYS+ 60 8.04 +/- 2.30 5.368% * 0.1267% (0.96 1.0 0.02 0.02) = 0.018% HA PRO 52 - HN LYS+ 60 10.42 +/- 2.62 3.246% * 0.0902% (0.68 1.0 0.02 0.02) = 0.008% HA SER 85 - HN LYS+ 60 17.72 +/- 5.77 2.171% * 0.0902% (0.68 1.0 0.02 0.02) = 0.005% HA GLU- 54 - HN LYS+ 60 9.88 +/- 2.61 3.865% * 0.0260% (0.20 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HN LYS+ 60 17.73 +/- 4.61 0.582% * 0.1052% (0.80 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HN LYS+ 60 21.76 +/- 8.17 0.690% * 0.0850% (0.64 1.0 0.02 0.02) = 0.002% HA SER 49 - HN LYS+ 60 11.61 +/- 3.21 2.122% * 0.0203% (0.15 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 60 19.66 +/- 5.18 0.357% * 0.0850% (0.64 1.0 0.02 0.02) = 0.001% HA THR 106 - HN LYS+ 60 19.69 +/- 7.85 0.528% * 0.0292% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 60 17.64 +/- 3.35 0.369% * 0.0178% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.89 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 = 4.55, residual support = 16.8: * T HN THR 61 - HN LYS+ 60 3.32 +/- 0.62 86.746% * 98.9966% (0.96 10.00 4.56 16.82) = 99.845% kept HN GLU- 64 - HN LYS+ 60 6.96 +/- 1.59 13.254% * 1.0034% (0.20 1.00 0.99 0.02) = 0.155% kept Distance limit 3.90 A violated in 0 structures by 0.03 A, kept. Peak 787 (1.84, 8.83, 118.01 ppm): 7 chemical-shift based assignments, quality = 0.953, support = 4.21, residual support = 17.1: * O HB2 PRO 59 - HN LYS+ 60 2.17 +/- 0.89 63.504% * 46.2888% (0.94 10.0 4.08 17.20) = 77.415% kept O HB3 PRO 59 - HN LYS+ 60 3.46 +/- 0.51 17.207% * 48.9331% (1.00 10.0 4.70 17.20) = 22.175% kept HB2 LYS+ 66 - HN LYS+ 60 9.72 +/- 3.67 2.073% * 4.1885% (0.96 1.0 1.77 4.37) = 0.229% kept HB2 PRO 104 - HN LYS+ 60 16.26 +/- 8.39 13.334% * 0.5096% (0.60 1.0 0.34 0.14) = 0.179% kept HB3 LYS+ 72 - HN LYS+ 60 17.77 +/- 4.44 1.556% * 0.0317% (0.64 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 60 18.70 +/- 5.11 1.860% * 0.0167% (0.34 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN LYS+ 60 16.72 +/- 5.07 0.466% * 0.0317% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 788 (1.42, 8.83, 118.01 ppm): 9 chemical-shift based assignments, quality = 0.484, support = 4.6, residual support = 22.7: * O HB3 LYS+ 60 - HN LYS+ 60 3.34 +/- 0.45 55.490% * 98.7940% (0.48 10.0 4.60 22.75) = 99.868% kept HG3 LYS+ 55 - HN LYS+ 60 7.06 +/- 2.88 22.366% * 0.1474% (0.72 1.0 0.02 2.01) = 0.060% HD3 LYS+ 44 - HN LYS+ 60 14.96 +/- 4.68 9.685% * 0.1989% (0.98 1.0 0.02 0.02) = 0.035% QB ALA 42 - HN LYS+ 60 12.69 +/- 3.76 4.213% * 0.1625% (0.80 1.0 0.02 0.02) = 0.012% QG2 THR 38 - HN LYS+ 60 15.63 +/- 4.50 3.162% * 0.1761% (0.86 1.0 0.02 0.02) = 0.010% HG3 LYS+ 108 - HN LYS+ 60 21.68 +/- 8.23 2.256% * 0.1989% (0.98 1.0 0.02 0.02) = 0.008% QB ALA 37 - HN LYS+ 60 18.73 +/- 4.51 1.281% * 0.1761% (0.86 1.0 0.02 0.02) = 0.004% HD3 LYS+ 20 - HN LYS+ 60 15.97 +/- 3.71 1.099% * 0.0626% (0.31 1.0 0.02 0.02) = 0.001% HG LEU 90 - HN LYS+ 60 20.81 +/- 5.53 0.447% * 0.0834% (0.41 1.0 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.37, 8.83, 118.01 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 5.19, residual support = 22.7: * O HA LYS+ 60 - HN LYS+ 60 2.50 +/- 0.30 82.686% * 99.0678% (1.00 10.0 5.19 22.75) = 99.952% kept HA ASN 57 - HN LYS+ 60 7.98 +/- 1.40 6.821% * 0.4389% (0.98 1.0 0.09 0.02) = 0.037% HA THR 38 - HN LYS+ 60 19.60 +/- 5.49 2.522% * 0.0971% (0.98 1.0 0.02 0.02) = 0.003% HA SER 88 - HN LYS+ 60 19.82 +/- 7.84 2.374% * 0.0988% (0.99 1.0 0.02 0.02) = 0.003% HA TRP 51 - HN LYS+ 60 12.34 +/- 2.75 2.598% * 0.0827% (0.83 1.0 0.02 0.02) = 0.003% HA ALA 37 - HN LYS+ 60 21.70 +/- 5.23 0.931% * 0.0982% (0.99 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN LYS+ 60 16.18 +/- 4.35 1.046% * 0.0757% (0.76 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN LYS+ 60 16.76 +/- 4.14 1.021% * 0.0407% (0.41 1.0 0.02 0.02) = 0.001% Distance limit 4.63 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 = 0.976, support = 4.48, residual support = 22.7: * HD3 LYS+ 60 - HN LYS+ 60 3.56 +/- 1.09 50.373% * 50.1635% (0.96 4.62 22.75) = 53.818% kept HG3 LYS+ 60 - HN LYS+ 60 3.77 +/- 0.92 44.486% * 48.7264% (1.00 4.33 22.75) = 46.166% kept HB ILE 19 - HN LYS+ 60 16.71 +/- 3.47 0.815% * 0.2247% (0.99 0.02 0.02) = 0.004% HG LEU 17 - HN LYS+ 60 18.29 +/- 4.88 0.768% * 0.2232% (0.99 0.02 0.02) = 0.004% HG13 ILE 29 - HN LYS+ 60 14.59 +/- 2.45 0.918% * 0.1096% (0.48 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN LYS+ 60 19.29 +/- 4.26 0.796% * 0.1185% (0.52 0.02 0.02) = 0.002% QG2 THR 24 - HN LYS+ 60 15.29 +/- 3.16 0.987% * 0.0845% (0.37 0.02 0.02) = 0.002% HD3 LYS+ 81 - HN LYS+ 60 21.30 +/- 4.90 0.347% * 0.2130% (0.94 0.02 0.02) = 0.002% HB3 LEU 90 - HN LYS+ 60 20.03 +/- 4.95 0.510% * 0.1366% (0.60 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.70, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.978, support = 3.72, residual support = 15.8: * HG2 PRO 59 - HN LYS+ 60 4.09 +/- 0.71 40.322% * 74.2211% (1.00 4.02 17.20) = 91.715% kept QG2 ILE 101 - HN LYS+ 60 11.83 +/- 5.38 14.647% * 8.7797% (0.86 0.55 0.55) = 3.941% kept QG2 ILE 48 - HN LYS+ 60 8.98 +/- 4.22 16.016% * 5.2208% (0.76 0.37 0.02) = 2.562% kept HG LEU 67 - HN LYS+ 60 11.79 +/- 3.06 6.520% * 4.2853% (0.99 0.23 0.02) = 0.856% kept HG LEU 74 - HN LYS+ 60 15.16 +/- 4.58 4.000% * 5.6794% (0.45 0.69 0.11) = 0.696% kept QG1 VAL 62 - HN LYS+ 60 8.46 +/- 0.59 5.402% * 0.9555% (0.15 0.34 0.29) = 0.158% kept QG2 VAL 94 - HN LYS+ 60 14.99 +/- 4.28 5.896% * 0.2241% (0.60 0.02 0.02) = 0.040% QD1 ILE 19 - HN LYS+ 60 14.08 +/- 3.49 1.741% * 0.2538% (0.68 0.02 0.02) = 0.014% HG12 ILE 19 - HN LYS+ 60 16.25 +/- 3.75 1.121% * 0.2092% (0.56 0.02 0.02) = 0.007% QG2 VAL 40 - HN LYS+ 60 15.10 +/- 3.87 1.543% * 0.1140% (0.31 0.02 0.02) = 0.005% QD1 ILE 68 - HN LYS+ 60 12.12 +/- 2.71 2.792% * 0.0570% (0.15 0.02 0.02) = 0.005% Distance limit 5.21 A violated in 0 structures by 0.01 A, kept. Peak 794 (7.60, 7.61, 117.98 ppm): 1 diagonal assignment: * HN ASP- 25 - HN ASP- 25 (0.96) kept Peak 795 (8.11, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.863, support = 3.08, residual support = 8.69: * T HN GLY 26 - HN ASP- 25 2.59 +/- 0.46 98.980% * 99.8871% (0.86 10.00 3.08 8.69) = 99.999% kept HN SER 88 - HN ASP- 25 20.08 +/- 6.63 1.020% * 0.1129% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 796 (2.62, 7.61, 117.98 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 3.27, residual support = 24.3: * O HB2 ASP- 25 - HN ASP- 25 2.55 +/- 0.44 96.566% * 99.7715% (1.00 10.0 3.27 24.31) = 99.998% kept HE2 LYS+ 20 - HN ASP- 25 13.35 +/- 1.92 0.928% * 0.0996% (0.99 1.0 0.02 0.02) = 0.001% HB3 ASP- 82 - HN ASP- 25 21.11 +/- 6.33 1.786% * 0.0340% (0.34 1.0 0.02 0.02) = 0.001% HB2 PHE 34 - HN ASP- 25 17.78 +/- 2.71 0.404% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 25 21.61 +/- 4.54 0.316% * 0.0502% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 4.48 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 = 4.64, residual support = 11.1: * HN THR 24 - HN ASP- 25 2.68 +/- 0.29 100.000% *100.0000% (0.76 4.64 11.07) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.60, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.863, support = 3.87, residual support = 24.3: * O HA ASP- 25 - HN ASP- 25 2.87 +/- 0.04 99.527% * 99.9743% (0.86 10.0 3.87 24.31) = 100.000% kept HA LYS+ 72 - HN ASP- 25 19.51 +/- 3.20 0.473% * 0.0257% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 799 (3.09, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 3.27, residual support = 24.3: * O HB3 ASP- 25 - HN ASP- 25 2.96 +/- 0.43 95.965% * 99.9036% (1.00 10.0 3.27 24.31) = 99.996% kept HA VAL 47 - HN ASP- 25 11.90 +/- 3.23 4.035% * 0.0964% (0.96 1.0 0.02 0.02) = 0.004% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.40, 7.61, 117.98 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 3.15, residual support = 11.1: * O HA THR 24 - HN ASP- 25 3.53 +/- 0.10 71.720% * 99.1835% (0.76 10.0 3.15 11.07) = 99.806% kept HA TRP 51 - HN ASP- 25 8.49 +/- 2.98 22.260% * 0.6127% (0.48 1.0 0.19 0.02) = 0.191% kept HA ASN 57 - HN ASP- 25 16.10 +/- 3.21 1.570% * 0.0361% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN ASP- 25 16.17 +/- 2.37 0.880% * 0.0632% (0.48 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN ASP- 25 15.95 +/- 3.03 1.345% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% HA SER 88 - HN ASP- 25 20.49 +/- 6.44 0.953% * 0.0289% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN ASP- 25 20.32 +/- 4.08 0.622% * 0.0324% (0.25 1.0 0.02 0.02) = 0.000% HA THR 38 - HN ASP- 25 18.82 +/- 3.25 0.650% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.93 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 = 0.889, support = 0.561, residual support = 0.335: HB3 GLU- 50 - HN ASP- 25 7.77 +/- 3.30 57.877% * 55.2326% (0.86 0.61 0.41) = 72.721% kept HB ILE 48 - HN ASP- 25 12.69 +/- 3.05 26.859% * 44.4837% (0.96 0.44 0.15) = 27.180% kept HB3 GLU- 18 - HN ASP- 25 17.97 +/- 3.34 15.264% * 0.2837% (0.13 0.02 0.02) = 0.099% Distance limit 4.64 A violated in 13 structures by 2.38 A, kept. Peak 802 (1.92, 7.61, 117.98 ppm): 11 chemical-shift based assignments, quality = 0.99, support = 2.03, residual support = 2.85: * HB2 LEU 23 - HN ASP- 25 3.97 +/- 0.82 60.550% * 94.3782% (0.99 2.04 2.86) = 99.588% kept HB3 GLU- 54 - HN ASP- 25 11.30 +/- 3.18 8.918% * 0.6737% (0.72 0.02 0.02) = 0.105% kept HB3 GLU- 56 - HN ASP- 25 13.62 +/- 2.70 6.322% * 0.9278% (1.00 0.02 0.02) = 0.102% kept HB ILE 29 - HN ASP- 25 8.82 +/- 1.57 6.831% * 0.8048% (0.86 0.02 0.25) = 0.096% HB3 GLN 102 - HN ASP- 25 15.05 +/- 5.47 3.525% * 0.7091% (0.76 0.02 0.02) = 0.044% HD3 LYS+ 63 - HN ASP- 25 19.24 +/- 5.09 1.503% * 0.8565% (0.92 0.02 0.02) = 0.022% HB3 LYS+ 55 - HN ASP- 25 12.05 +/- 3.14 6.025% * 0.1625% (0.17 0.02 0.02) = 0.017% HB3 PRO 35 - HN ASP- 25 22.28 +/- 3.15 0.554% * 0.8954% (0.96 0.02 0.02) = 0.009% HG3 PRO 31 - HN ASP- 25 13.23 +/- 2.34 3.058% * 0.1432% (0.15 0.02 0.02) = 0.008% HB2 GLU- 75 - HN ASP- 25 18.14 +/- 4.80 1.230% * 0.2864% (0.31 0.02 0.02) = 0.006% HG2 GLU- 18 - HN ASP- 25 18.24 +/- 2.88 1.484% * 0.1625% (0.17 0.02 0.02) = 0.004% Distance limit 4.86 A violated in 0 structures by 0.03 A, kept. Peak 803 (1.55, 7.61, 117.98 ppm): 10 chemical-shift based assignments, quality = 0.957, support = 4.13, residual support = 8.57: QG2 THR 24 - HN ASP- 25 3.27 +/- 0.70 46.597% * 62.5544% (0.98 4.68 11.07) = 69.578% kept * HB3 LEU 23 - HN ASP- 25 3.96 +/- 0.99 35.019% * 36.3132% (0.92 2.88 2.86) = 30.354% kept HG13 ILE 29 - HN ASP- 25 7.50 +/- 1.51 5.613% * 0.2518% (0.92 0.02 0.25) = 0.034% HD3 LYS+ 81 - HN ASP- 25 23.55 +/- 6.74 4.469% * 0.1223% (0.45 0.02 0.02) = 0.013% HG LEU 17 - HN ASP- 25 17.10 +/- 5.28 3.447% * 0.0930% (0.34 0.02 0.02) = 0.008% HG3 LYS+ 60 - HN ASP- 25 13.94 +/- 2.89 1.851% * 0.0758% (0.28 0.02 0.02) = 0.003% HD3 LYS+ 60 - HN ASP- 25 14.57 +/- 3.19 1.154% * 0.1121% (0.41 0.02 0.02) = 0.003% QG2 VAL 80 - HN ASP- 25 18.81 +/- 3.75 0.737% * 0.1654% (0.60 0.02 0.02) = 0.003% HB3 LEU 90 - HN ASP- 25 21.63 +/- 4.49 0.412% * 0.2278% (0.83 0.02 0.02) = 0.002% HB ILE 19 - HN ASP- 25 15.66 +/- 1.75 0.702% * 0.0842% (0.31 0.02 0.02) = 0.001% Distance limit 4.99 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): 4 chemical-shift based assignments, quality = 0.971, support = 2.88, residual support = 12.5: * O HB THR 39 - HN THR 39 3.04 +/- 0.58 65.850% * 94.6446% (0.99 10.0 2.87 12.43) = 97.326% kept HB THR 38 - HN THR 39 4.09 +/- 0.32 32.800% * 5.2180% (0.34 1.0 3.23 14.60) = 2.673% kept HB THR 95 - HN THR 39 14.79 +/- 3.50 0.977% * 0.0687% (0.72 1.0 0.02 0.02) = 0.001% HA1 GLY 92 - HN THR 39 19.29 +/- 2.80 0.374% * 0.0687% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 806 (1.38, 8.59, 117.77 ppm): 10 chemical-shift based assignments, quality = 0.972, support = 2.84, residual support = 12.3: * QG2 THR 39 - HN THR 39 2.95 +/- 0.78 63.254% * 92.0606% (0.99 2.87 12.43) = 98.016% kept QB ALA 42 - HN THR 39 4.51 +/- 1.00 23.725% * 4.7727% (0.15 0.97 4.74) = 1.906% kept HG13 ILE 19 - HN THR 39 9.14 +/- 1.87 5.413% * 0.1977% (0.31 0.02 0.39) = 0.018% HB2 LYS+ 20 - HN THR 39 12.78 +/- 2.13 1.545% * 0.6349% (0.98 0.02 0.02) = 0.017% HB3 LYS+ 20 - HN THR 39 13.01 +/- 2.10 1.395% * 0.5913% (0.91 0.02 0.02) = 0.014% HG2 LYS+ 78 - HN THR 39 18.94 +/- 6.06 1.090% * 0.6060% (0.94 0.02 0.02) = 0.011% QB ALA 91 - HN THR 39 13.98 +/- 2.91 1.296% * 0.3370% (0.52 0.02 0.02) = 0.007% HD3 LYS+ 20 - HN THR 39 14.26 +/- 2.31 1.102% * 0.3627% (0.56 0.02 0.02) = 0.007% HG3 ARG+ 22 - HN THR 39 15.31 +/- 2.89 0.733% * 0.2185% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 81 - HN THR 39 21.36 +/- 4.72 0.447% * 0.2185% (0.34 0.02 0.02) = 0.002% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 807 (1.54, 8.59, 117.77 ppm): 11 chemical-shift based assignments, quality = 0.299, support = 0.633, residual support = 0.474: * HG LEU 43 - HN THR 39 5.80 +/- 1.33 39.445% * 29.2263% (0.22 0.75 0.62) = 73.800% kept HB3 LEU 90 - HN THR 39 17.58 +/- 4.97 5.297% * 38.2122% (0.68 0.32 0.02) = 12.957% kept HG LEU 17 - HN THR 39 13.39 +/- 2.96 7.825% * 17.1143% (0.22 0.44 0.12) = 8.573% kept QG2 VAL 80 - HN THR 39 17.09 +/- 3.58 4.641% * 2.6753% (0.76 0.02 0.02) = 0.795% kept HG13 ILE 29 - HN THR 39 13.79 +/- 2.58 4.414% * 2.8031% (0.79 0.02 0.02) = 0.792% kept QG2 THR 24 - HN THR 39 16.16 +/- 3.20 3.752% * 3.1395% (0.89 0.02 0.02) = 0.754% kept HB3 LEU 23 - HN THR 39 15.67 +/- 2.94 3.054% * 3.4697% (0.98 0.02 0.02) = 0.678% kept HB ILE 19 - HN THR 39 9.35 +/- 2.43 14.778% * 0.6928% (0.20 0.02 0.39) = 0.655% kept HD3 LYS+ 60 - HN THR 39 17.53 +/- 5.56 8.600% * 0.9733% (0.27 0.02 0.02) = 0.536% kept HD3 LYS+ 81 - HN THR 39 21.02 +/- 5.28 4.613% * 1.0805% (0.31 0.02 0.02) = 0.319% kept HG3 LYS+ 60 - HN THR 39 17.36 +/- 4.94 3.581% * 0.6131% (0.17 0.02 0.02) = 0.141% kept Distance limit 4.38 A violated in 6 structures by 1.23 A, kept. Peak 808 (4.74, 8.59, 117.77 ppm): 3 chemical-shift based assignments, quality = 0.173, support = 3.04, residual support = 12.4: * O HA THR 39 - HN THR 39 2.67 +/- 0.29 96.444% * 99.5966% (0.17 10.0 3.04 12.43) = 99.992% kept HA PRO 31 - HN THR 39 11.97 +/- 2.81 2.213% * 0.2768% (0.48 1.0 0.02 0.02) = 0.006% HA2 GLY 30 - HN THR 39 13.19 +/- 2.84 1.343% * 0.1266% (0.22 1.0 0.02 0.02) = 0.002% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 809 (8.74, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 0.02, residual support = 0.02: HN PHE 34 - HN THR 39 8.39 +/- 1.85 54.389% * 16.3393% (0.52 0.02 0.02) = 40.853% kept HN VAL 62 - HN THR 39 18.12 +/- 5.59 18.054% * 30.7813% (0.98 0.02 0.02) = 25.547% kept HN ILE 101 - HN THR 39 15.52 +/- 3.57 16.071% * 26.9390% (0.86 0.02 0.02) = 19.902% kept HN GLU- 56 - HN THR 39 18.07 +/- 4.17 11.486% * 25.9403% (0.83 0.02 0.02) = 13.698% kept Distance limit 5.50 A violated in 15 structures by 2.38 A, eliminated. Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 1 chemical-shift based assignment, quality = 0.6, support = 2.2, residual support = 4.74: * T HN ALA 42 - HN THR 39 4.72 +/- 0.62 100.000% *100.0000% (0.60 10.00 2.20 4.74) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 811 (7.88, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 4.23, residual support = 14.4: * T HN THR 38 - HN THR 39 4.52 +/- 0.09 74.674% * 95.6099% (0.64 10.00 4.28 14.60) = 98.814% kept HN LYS+ 44 - HN THR 39 7.64 +/- 1.11 20.375% * 4.1774% (0.89 1.00 0.63 0.02) = 1.178% kept HN LEU 90 - HN THR 39 17.86 +/- 4.26 2.808% * 0.1465% (0.98 1.00 0.02 0.02) = 0.006% HD22 ASN 89 - HN THR 39 20.00 +/- 4.51 2.142% * 0.0663% (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): 10 chemical-shift based assignments, quality = 0.911, support = 2.68, residual support = 7.57: O HA2 GLY 26 - HN SER 27 2.65 +/- 0.48 54.322% * 47.4122% (0.87 10.0 2.31 7.57) = 54.659% kept * O HA1 GLY 26 - HN SER 27 3.03 +/- 0.56 40.772% * 52.3986% (0.96 10.0 3.12 7.57) = 45.339% kept HB THR 61 - HN SER 27 16.30 +/- 4.67 1.309% * 0.0299% (0.55 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN SER 27 10.12 +/- 2.61 1.819% * 0.0105% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 27 15.33 +/- 3.47 0.483% * 0.0257% (0.47 1.0 0.02 0.02) = 0.000% HA THR 38 - HN SER 27 16.93 +/- 3.34 0.283% * 0.0321% (0.59 1.0 0.02 0.02) = 0.000% HA SER 88 - HN SER 27 18.98 +/- 5.31 0.276% * 0.0237% (0.43 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 18.14 +/- 4.00 0.265% * 0.0217% (0.40 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN SER 27 18.39 +/- 2.98 0.206% * 0.0257% (0.47 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN SER 27 16.67 +/- 3.28 0.265% * 0.0198% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 814 (3.78, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.588, support = 2.99, residual support = 5.09: * O HB3 SER 27 - HN SER 27 2.94 +/- 0.42 98.869% * 99.9746% (0.59 10.0 2.99 5.09) = 100.000% kept HD3 PRO 104 - HN SER 27 17.46 +/- 4.35 1.131% * 0.0254% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 815 (3.69, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.666, support = 2.09, residual support = 5.09: * O HA SER 27 - HN SER 27 2.78 +/- 0.16 97.469% * 99.7386% (0.67 10.0 2.09 5.09) = 99.996% kept HD2 PRO 52 - HN SER 27 11.60 +/- 1.99 1.881% * 0.1401% (0.94 1.0 0.02 0.02) = 0.003% HA LYS+ 81 - HN SER 27 20.97 +/- 5.42 0.650% * 0.1213% (0.81 1.0 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 816 (3.51, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.601, support = 0.151, residual support = 0.116: HA1 GLY 30 - HN SER 27 9.03 +/- 1.44 33.186% * 80.2090% (0.59 0.18 0.14) = 81.713% kept HB3 SER 69 - HN SER 27 12.15 +/- 3.54 23.488% * 13.1948% (0.87 0.02 0.02) = 9.514% kept HA LYS+ 44 - HN SER 27 9.62 +/- 4.52 43.326% * 6.5962% (0.43 0.02 0.02) = 8.773% kept Distance limit 4.99 A violated in 11 structures by 1.26 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 817 (3.86, 8.02, 117.84 ppm): 6 chemical-shift based assignments, quality = 0.864, support = 0.02, residual support = 0.02: HB3 SER 77 - HN SER 27 17.21 +/- 6.03 24.058% * 22.0052% (0.87 0.02 0.02) = 29.007% kept HB2 SER 85 - HN SER 27 16.55 +/- 5.41 17.431% * 24.0508% (0.95 0.02 0.02) = 22.971% kept HB3 SER 88 - HN SER 27 17.58 +/- 5.57 17.448% * 22.6502% (0.89 0.02 0.02) = 21.653% kept HD3 PRO 86 - HN SER 27 17.39 +/- 6.16 16.337% * 23.2107% (0.92 0.02 0.02) = 20.776% kept HD2 PRO 86 - HN SER 27 17.33 +/- 6.05 16.556% * 4.2971% (0.17 0.02 0.02) = 3.898% kept HA2 GLY 92 - HN SER 27 21.12 +/- 3.95 8.171% * 3.7859% (0.15 0.02 0.02) = 1.695% kept Distance limit 4.50 A violated in 19 structures by 6.45 A, eliminated. Peak unassigned. Peak 818 (1.71, 8.02, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.385, support = 0.02, residual support = 0.02: HB ILE 48 - HN SER 27 11.68 +/- 2.70 22.921% * 49.0418% (0.59 0.02 0.02) = 45.927% kept HB3 GLU- 50 - HN SER 27 8.07 +/- 3.24 46.930% * 16.0014% (0.19 0.02 0.02) = 30.682% kept HD3 LYS+ 55 - HN SER 27 13.07 +/- 3.72 19.627% * 22.4811% (0.27 0.02 0.02) = 18.028% kept HB3 LYS+ 81 - HN SER 27 21.00 +/- 5.65 10.522% * 12.4757% (0.15 0.02 0.02) = 5.363% kept Distance limit 5.26 A violated in 12 structures by 1.76 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 819 (8.18, 8.02, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.483, support = 0.02, residual support = 0.02: HN ALA 33 - HN SER 27 14.65 +/- 2.02 18.133% * 47.0944% (0.70 0.02 0.02) = 40.723% kept HN SER 41 - HN SER 27 14.30 +/- 4.05 18.698% * 34.1216% (0.51 0.02 0.02) = 30.425% kept HN GLU- 45 - HN SER 27 10.20 +/- 2.70 41.157% * 10.0068% (0.15 0.02 0.02) = 19.640% kept HN SER 77 - HN SER 27 17.04 +/- 5.56 22.011% * 8.7772% (0.13 0.02 0.02) = 9.213% kept Distance limit 4.50 A violated in 19 structures by 4.56 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): 10 chemical-shift based assignments, quality = 0.951, support = 1.88, residual support = 1.87: * HA2 GLY 26 - HN ASP- 28 4.47 +/- 0.86 42.859% * 43.9995% (0.98 1.66 1.87) = 53.110% kept HA1 GLY 26 - HN ASP- 28 4.93 +/- 0.61 30.874% * 53.7387% (0.92 2.15 1.87) = 46.727% kept HA TRP 51 - HN ASP- 28 10.11 +/- 3.10 13.946% * 0.1674% (0.31 0.02 0.02) = 0.066% HB THR 61 - HN ASP- 28 15.88 +/- 4.33 4.001% * 0.2229% (0.41 0.02 0.02) = 0.025% HA LYS+ 60 - HN ASP- 28 14.93 +/- 3.06 1.778% * 0.3508% (0.65 0.02 0.02) = 0.018% HA SER 88 - HN ASP- 28 18.28 +/- 5.21 1.630% * 0.3289% (0.61 0.02 0.02) = 0.015% HA THR 38 - HN ASP- 28 16.50 +/- 2.69 1.117% * 0.4144% (0.76 0.02 0.02) = 0.013% HA ASN 57 - HN ASP- 28 16.33 +/- 3.91 1.332% * 0.2853% (0.53 0.02 0.02) = 0.011% HA ALA 37 - HN ASP- 28 17.69 +/- 3.56 0.989% * 0.3070% (0.57 0.02 0.02) = 0.009% HA VAL 94 - HN ASP- 28 17.37 +/- 3.18 1.474% * 0.1850% (0.34 0.02 0.02) = 0.008% Distance limit 3.71 A violated in 0 structures by 0.36 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): 5 chemical-shift based assignments, quality = 0.751, support = 0.02, residual support = 0.02: HD3 PRO 86 - HN ASP- 28 16.67 +/- 5.96 21.555% * 29.0586% (0.98 0.02 0.02) = 29.815% kept HB2 SER 85 - HN ASP- 28 15.78 +/- 5.17 21.969% * 22.6561% (0.76 0.02 0.02) = 23.693% kept HB3 SER 77 - HN ASP- 28 16.48 +/- 5.87 26.964% * 17.9810% (0.61 0.02 0.02) = 23.080% kept HB3 SER 88 - HN ASP- 28 16.88 +/- 5.42 20.304% * 19.1779% (0.65 0.02 0.02) = 18.536% kept HA2 GLY 92 - HN ASP- 28 20.04 +/- 4.05 9.208% * 11.1263% (0.37 0.02 0.02) = 4.877% kept Distance limit 4.12 A violated in 20 structures by 6.56 A, eliminated. Peak unassigned. Peak 827 (3.75, 8.29, 117.49 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 3.14, residual support = 5.82: * HB3 SER 27 - HN ASP- 28 2.98 +/- 0.49 95.614% * 98.0488% (0.61 3.14 5.82) = 99.956% kept HA LEU 43 - HN ASP- 28 10.22 +/- 1.42 3.220% * 0.9236% (0.90 0.02 0.02) = 0.032% HD3 PRO 104 - HN ASP- 28 16.59 +/- 4.53 1.165% * 1.0276% (1.00 0.02 0.02) = 0.013% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 828 (2.11, 8.29, 117.49 ppm): 9 chemical-shift based assignments, quality = 0.34, support = 3.07, residual support = 37.5: * O HB2 ASP- 28 - HN ASP- 28 3.69 +/- 0.30 58.880% * 98.4681% (0.34 10.0 3.07 37.54) = 99.893% kept HB3 LEU 43 - HN ASP- 28 10.13 +/- 2.52 6.941% * 0.2786% (0.96 1.0 0.02 0.02) = 0.033% HB3 GLU- 75 - HN ASP- 28 14.52 +/- 4.48 4.074% * 0.2733% (0.95 1.0 0.02 0.02) = 0.019% HB VAL 47 - HN ASP- 28 11.81 +/- 2.80 7.702% * 0.0985% (0.34 1.0 0.02 0.02) = 0.013% HG3 GLN 102 - HN ASP- 28 13.09 +/- 4.39 11.314% * 0.0571% (0.20 1.0 0.02 0.02) = 0.011% HB VAL 65 - HN ASP- 28 14.39 +/- 3.88 2.716% * 0.1751% (0.61 1.0 0.02 0.02) = 0.008% HG3 GLU- 56 - HN ASP- 28 14.11 +/- 3.44 1.634% * 0.2830% (0.98 1.0 0.02 0.02) = 0.008% HB2 LEU 43 - HN ASP- 28 9.80 +/- 2.14 5.440% * 0.0803% (0.28 1.0 0.02 0.02) = 0.008% HB VAL 87 - HN ASP- 28 18.62 +/- 5.95 1.299% * 0.2861% (0.99 1.0 0.02 0.02) = 0.006% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.37, 8.29, 117.49 ppm): 3 chemical-shift based assignments, quality = 0.41, support = 3.69, residual support = 37.5: * O HB3 ASP- 28 - HN ASP- 28 3.59 +/- 0.31 71.199% * 99.7681% (0.41 10.0 3.70 37.54) = 99.967% kept HG3 GLU- 50 - HN ASP- 28 8.87 +/- 3.93 26.393% * 0.0749% (0.31 1.0 0.02 0.02) = 0.028% HB2 LYS+ 78 - HN ASP- 28 16.92 +/- 5.43 2.407% * 0.1570% (0.65 1.0 0.02 0.02) = 0.005% Distance limit 4.10 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 = 37.5: * O HA ASP- 28 - HN ASP- 28 2.83 +/- 0.06 100.000% *100.0000% (0.49 10.0 3.08 37.54) = 100.000% kept Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 831 (3.66, 8.29, 117.49 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 2.69, residual support = 5.82: * O HA SER 27 - HN ASP- 28 3.60 +/- 0.07 92.239% * 99.8739% (0.69 10.0 2.69 5.82) = 99.995% kept HD2 PRO 52 - HN ASP- 28 11.67 +/- 2.69 6.159% * 0.0496% (0.34 1.0 0.02 0.02) = 0.003% HA LYS+ 81 - HN ASP- 28 20.28 +/- 5.20 1.602% * 0.0765% (0.53 1.0 0.02 0.02) = 0.001% Distance limit 4.69 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): 9 chemical-shift based assignments, quality = 0.96, support = 3.53, residual support = 13.6: * O QB ALA 37 - HN ALA 37 2.70 +/- 0.35 70.404% * 89.5164% (0.96 10.0 3.57 13.78) = 96.395% kept QG2 THR 38 - HN ALA 37 4.88 +/- 0.97 23.341% * 10.0800% (0.96 1.0 2.25 7.67) = 3.599% kept QB ALA 42 - HN ALA 37 9.06 +/- 1.45 3.796% * 0.0856% (0.92 1.0 0.02 0.02) = 0.005% HD3 LYS+ 44 - HN ALA 37 15.02 +/- 2.08 0.559% * 0.0832% (0.89 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN ALA 37 15.53 +/- 2.51 0.501% * 0.0416% (0.45 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN ALA 37 25.15 +/- 6.04 0.210% * 0.0832% (0.89 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ALA 37 21.16 +/- 4.95 0.496% * 0.0316% (0.34 1.0 0.02 0.02) = 0.000% HG LEU 90 - HN ALA 37 20.27 +/- 5.05 0.497% * 0.0258% (0.28 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ALA 37 22.18 +/- 4.73 0.196% * 0.0525% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.57 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): 9 chemical-shift based assignments, quality = 0.895, support = 2.99, residual support = 13.6: * O HA ALA 37 - HN ALA 37 2.67 +/- 0.25 79.244% * 87.9570% (0.89 10.0 3.01 13.78) = 97.229% kept HA THR 38 - HN ALA 37 4.69 +/- 0.45 17.181% * 11.5460% (0.99 1.0 2.38 7.67) = 2.767% kept HA SER 88 - HN ALA 37 20.32 +/- 5.55 1.352% * 0.0905% (0.92 1.0 0.02 0.02) = 0.002% HA2 GLY 26 - HN ALA 37 19.59 +/- 3.77 0.488% * 0.0905% (0.92 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN ALA 37 21.38 +/- 4.58 0.329% * 0.0928% (0.94 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN ALA 37 20.14 +/- 4.03 0.419% * 0.0595% (0.60 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ALA 37 23.77 +/- 4.86 0.244% * 0.0851% (0.86 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN ALA 37 22.08 +/- 2.30 0.173% * 0.0634% (0.64 1.0 0.02 0.02) = 0.000% HB THR 61 - HN ALA 37 21.37 +/- 4.76 0.570% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 837 (2.52, 7.75, 117.09 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 2.87, residual support = 21.0: * HB2 ASP- 36 - HN ALA 37 3.45 +/- 0.86 100.000% *100.0000% (0.99 2.87 20.97) = 100.000% kept Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 838 (8.88, 7.75, 117.09 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.74, residual support = 21.0: * T HN ASP- 36 - HN ALA 37 3.26 +/- 0.77 95.139% * 99.9225% (1.00 10.00 4.74 20.97) = 99.998% kept HN ILE 68 - HN ALA 37 12.78 +/- 2.35 3.564% * 0.0526% (0.52 1.00 0.02 0.02) = 0.002% HN GLN 102 - HN ALA 37 18.36 +/- 4.19 1.297% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 839 (2.63, 7.75, 117.09 ppm): 4 chemical-shift based assignments, quality = 0.239, support = 2.87, residual support = 21.0: * HB3 ASP- 36 - HN ALA 37 3.21 +/- 0.91 96.009% * 94.1281% (0.24 2.87 20.97) = 99.917% kept HE2 LYS+ 20 - HN ALA 37 14.29 +/- 2.91 2.331% * 1.7665% (0.64 0.02 0.02) = 0.046% HB3 ASP- 82 - HN ALA 37 21.14 +/- 4.32 0.788% * 2.4490% (0.89 0.02 0.02) = 0.021% HB2 ASP- 25 - HN ALA 37 21.74 +/- 4.04 0.872% * 1.6563% (0.60 0.02 0.02) = 0.016% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 840 (1.95, 7.75, 117.09 ppm): 6 chemical-shift based assignments, quality = 0.198, support = 2.63, residual support = 2.62: HB3 PRO 35 - HN ALA 37 4.41 +/- 0.61 84.465% * 88.3099% (0.20 2.64 2.63) = 99.586% kept HG3 PRO 31 - HN ALA 37 14.45 +/- 2.06 3.447% * 3.3525% (0.99 0.02 0.02) = 0.154% kept HB2 GLU- 75 - HN ALA 37 18.95 +/- 4.52 2.177% * 2.9341% (0.86 0.02 0.02) = 0.085% HG3 PRO 104 - HN ALA 37 22.48 +/- 5.79 5.840% * 1.0440% (0.31 0.02 0.02) = 0.081% HB3 LYS+ 55 - HN ALA 37 21.33 +/- 4.36 1.210% * 3.3155% (0.98 0.02 0.02) = 0.054% HB ILE 29 - HN ALA 37 15.40 +/- 2.31 2.861% * 1.0440% (0.31 0.02 0.02) = 0.040% Distance limit 4.72 A violated in 0 structures by 0.07 A, kept. Not enough quality. Peak unassigned. Peak 841 (4.01, 7.75, 117.09 ppm): 4 chemical-shift based assignments, quality = 0.76, support = 2.33, residual support = 7.35: * HB THR 38 - HN ALA 37 4.50 +/- 0.79 69.579% * 87.2948% (0.76 2.42 7.67) = 95.820% kept HB THR 39 - HN ALA 37 7.80 +/- 1.23 21.647% * 12.1228% (0.76 0.34 0.02) = 4.140% kept HB THR 95 - HN ALA 37 14.48 +/- 4.13 7.182% * 0.2912% (0.31 0.02 0.02) = 0.033% HA1 GLY 92 - HN ALA 37 20.62 +/- 3.42 1.591% * 0.2912% (0.31 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.03 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): 9 chemical-shift based assignments, quality = 0.991, support = 3.95, residual support = 15.3: * O HA GLU- 54 - HN GLU- 54 2.84 +/- 0.09 69.949% * 97.7083% (0.99 10.0 3.96 15.31) = 99.760% kept HA GLU- 56 - HN GLU- 54 6.89 +/- 1.16 8.059% * 1.8115% (0.34 1.0 1.08 0.97) = 0.213% kept HA SER 49 - HN GLU- 54 8.63 +/- 2.67 13.922% * 0.0960% (0.98 1.0 0.02 0.02) = 0.020% HB3 SER 49 - HN GLU- 54 9.89 +/- 2.53 3.777% * 0.0594% (0.60 1.0 0.02 0.02) = 0.003% HA PRO 59 - HN GLU- 54 10.82 +/- 1.34 1.461% * 0.0748% (0.76 1.0 0.02 0.02) = 0.002% HA ALA 42 - HN GLU- 54 14.21 +/- 3.16 1.432% * 0.0673% (0.68 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN GLU- 54 18.32 +/- 3.19 0.429% * 0.0945% (0.96 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 54 21.18 +/- 7.52 0.474% * 0.0711% (0.72 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 54 18.55 +/- 4.33 0.497% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.891, support = 4.46, residual support = 18.3: * T HN LYS+ 55 - HN GLU- 54 2.28 +/- 0.66 89.914% * 97.5368% (0.89 10.00 4.46 18.31) = 99.903% kept HN THR 46 - HN GLU- 54 10.01 +/- 2.33 3.662% * 2.2667% (0.52 1.00 0.79 0.02) = 0.095% HN LYS+ 63 - HN GLU- 54 12.45 +/- 4.14 5.891% * 0.0271% (0.25 1.00 0.02 0.02) = 0.002% HN VAL 87 - HN GLU- 54 20.06 +/- 6.73 0.379% * 0.0616% (0.56 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 54 23.71 +/- 3.91 0.154% * 0.1078% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 854 (2.22, 9.07, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.658, support = 3.53, residual support = 11.3: * HG3 GLU- 54 - HN GLU- 54 3.40 +/- 0.93 48.644% * 50.2260% (0.60 4.09 15.31) = 72.653% kept HB3 PRO 52 - HN GLU- 54 5.72 +/- 1.24 19.982% * 39.3903% (0.86 2.24 0.49) = 23.406% kept HG2 GLU- 56 - HN GLU- 54 7.23 +/- 2.04 15.787% * 6.7632% (0.34 0.98 0.97) = 3.175% kept HB2 GLU- 50 - HN GLU- 54 8.34 +/- 1.92 10.792% * 2.2413% (0.99 0.11 0.02) = 0.719% kept HA1 GLY 58 - HN GLU- 54 10.14 +/- 1.71 2.663% * 0.3092% (0.76 0.02 0.02) = 0.024% HG3 GLU- 107 - HN GLU- 54 20.46 +/- 7.22 0.824% * 0.4046% (1.00 0.02 0.02) = 0.010% HG3 GLU- 75 - HN GLU- 54 18.35 +/- 4.75 0.892% * 0.2618% (0.64 0.02 0.02) = 0.007% HG3 GLU- 18 - HN GLU- 54 19.96 +/- 3.24 0.415% * 0.4037% (0.99 0.02 0.02) = 0.005% Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Peak 855 (2.05, 9.07, 116.60 ppm): 9 chemical-shift based assignments, quality = 0.574, support = 3.34, residual support = 30.6: * HG3 ARG+ 53 - HN GLU- 54 3.82 +/- 0.61 56.026% * 70.0746% (0.56 3.48 32.15) = 95.209% kept HB2 GLU- 45 - HN GLU- 54 10.40 +/- 2.57 5.849% * 23.2676% (0.99 0.66 0.02) = 3.300% kept HB3 GLU- 45 - HN GLU- 54 10.43 +/- 2.82 13.015% * 2.9067% (0.31 0.26 0.02) = 0.917% kept HB2 LYS+ 44 - HN GLU- 54 11.82 +/- 3.59 9.712% * 1.6049% (0.15 0.29 0.02) = 0.378% kept HB VAL 62 - HN GLU- 54 14.04 +/- 4.49 10.719% * 0.5937% (0.83 0.02 0.02) = 0.154% kept HB3 GLU- 107 - HN GLU- 54 20.26 +/- 7.53 1.885% * 0.3187% (0.45 0.02 0.02) = 0.015% HB3 GLU- 75 - HN GLU- 54 17.84 +/- 4.01 0.910% * 0.5304% (0.74 0.02 0.02) = 0.012% HG3 PRO 86 - HN GLU- 54 20.27 +/- 6.59 0.804% * 0.5937% (0.83 0.02 0.02) = 0.012% HB3 PRO 31 - HN GLU- 54 16.34 +/- 3.37 1.080% * 0.1097% (0.15 0.02 0.02) = 0.003% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 856 (1.91, 9.07, 116.60 ppm): 9 chemical-shift based assignments, quality = 0.992, support = 4.59, residual support = 15.0: * O HB3 GLU- 54 - HN GLU- 54 2.73 +/- 0.46 63.301% * 90.1892% (1.00 10.0 4.67 15.31) = 97.898% kept HD3 LYS+ 63 - HN GLU- 54 13.11 +/- 6.41 19.293% * 4.4087% (0.92 1.0 1.06 0.02) = 1.459% kept HB3 GLU- 56 - HN GLU- 54 6.75 +/- 1.64 9.134% * 3.5516% (0.72 1.0 1.08 0.97) = 0.556% kept HB3 GLN 102 - HN GLU- 54 15.02 +/- 6.13 2.933% * 1.6354% (0.99 1.0 0.36 0.02) = 0.082% HB2 LEU 23 - HN GLU- 54 9.47 +/- 2.02 3.023% * 0.0620% (0.68 1.0 0.02 0.02) = 0.003% HB ILE 29 - HN GLU- 54 11.78 +/- 2.33 1.592% * 0.0371% (0.41 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN GLU- 54 19.84 +/- 3.62 0.314% * 0.0511% (0.56 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 54 24.36 +/- 3.65 0.120% * 0.0511% (0.56 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 54 20.44 +/- 4.74 0.289% * 0.0139% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 857 (4.12, 9.07, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 4.8, residual support = 32.1: * O HA ARG+ 53 - HN GLU- 54 3.51 +/- 0.17 82.282% * 98.2806% (0.96 10.0 4.81 32.15) = 99.846% kept HA THR 46 - HN GLU- 54 9.53 +/- 2.57 8.473% * 1.4097% (0.94 1.0 0.29 0.02) = 0.147% kept HD2 PRO 59 - HN GLU- 54 10.31 +/- 1.52 4.366% * 0.0577% (0.56 1.0 0.02 0.02) = 0.003% HA VAL 105 - HN GLU- 54 18.74 +/- 6.70 1.615% * 0.0739% (0.72 1.0 0.02 0.02) = 0.001% HB THR 106 - HN GLU- 54 20.79 +/- 7.01 1.109% * 0.1016% (0.99 1.0 0.02 0.02) = 0.001% HA ALA 70 - HN GLU- 54 18.98 +/- 4.48 1.440% * 0.0382% (0.37 1.0 0.02 0.02) = 0.001% HA2 GLY 71 - HN GLU- 54 20.43 +/- 4.03 0.714% * 0.0382% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 858 (8.43, 9.07, 116.60 ppm): 3 chemical-shift based assignments, quality = 0.993, support = 4.63, residual support = 32.2: * T HN ARG+ 53 - HN GLU- 54 2.72 +/- 0.30 99.160% * 99.8482% (0.99 10.00 4.63 32.15) = 99.999% kept HN GLU- 75 - HN GLU- 54 18.32 +/- 3.23 0.450% * 0.0992% (0.99 1.00 0.02 0.02) = 0.000% HN LEU 74 - HN GLU- 54 18.26 +/- 2.23 0.390% * 0.0526% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.78, 9.07, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.97, support = 5.93, residual support = 31.7: * HB3 ARG+ 53 - HN GLU- 54 2.72 +/- 1.06 73.410% * 88.5219% (0.98 6.01 32.15) = 98.486% kept HB3 LYS+ 63 - HN GLU- 54 12.66 +/- 5.37 9.316% * 9.3392% (0.68 0.90 0.02) = 1.319% kept HB3 LYS+ 44 - HN GLU- 54 12.05 +/- 3.37 8.331% * 1.3582% (0.31 0.29 0.02) = 0.171% kept HG2 PRO 31 - HN GLU- 54 15.07 +/- 3.22 2.995% * 0.2512% (0.83 0.02 0.02) = 0.011% HB3 LYS+ 108 - HN GLU- 54 20.38 +/- 8.17 4.456% * 0.1348% (0.45 0.02 0.02) = 0.009% HB2 ARG+ 84 - HN GLU- 54 20.51 +/- 4.45 0.482% * 0.1582% (0.52 0.02 0.02) = 0.001% HB3 GLU- 18 - HN GLU- 54 19.31 +/- 3.76 0.667% * 0.1129% (0.37 0.02 0.02) = 0.001% HB VAL 94 - HN GLU- 54 21.51 +/- 4.09 0.342% * 0.1236% (0.41 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 860 (4.02, 7.87, 116.41 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.21, residual support = 20.6: * O HB THR 38 - HN THR 38 2.53 +/- 0.34 87.940% * 95.5020% (1.00 10.0 4.22 20.62) = 99.404% kept HB THR 39 - HN THR 38 5.90 +/- 0.82 11.249% * 4.4715% (0.34 1.0 2.75 14.60) = 0.595% kept HB3 SER 85 - HN THR 38 18.03 +/- 4.73 0.811% * 0.0266% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.81 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): 10 chemical-shift based assignments, quality = 0.998, support = 3.42, residual support = 15.6: * QG2 THR 38 - HN THR 38 2.91 +/- 0.67 51.493% * 52.6708% (1.00 3.60 20.62) = 60.932% kept QB ALA 37 - HN THR 38 3.40 +/- 0.55 37.649% * 46.1329% (1.00 3.15 7.67) = 39.020% kept QB ALA 42 - HN THR 38 7.27 +/- 1.25 5.643% * 0.2899% (0.99 0.02 2.05) = 0.037% HD3 LYS+ 44 - HN THR 38 13.01 +/- 1.81 0.715% * 0.2236% (0.76 0.02 0.02) = 0.004% HG LEU 90 - HN THR 38 18.93 +/- 5.25 2.159% * 0.0512% (0.17 0.02 0.02) = 0.002% HD3 LYS+ 20 - HN THR 38 14.52 +/- 2.32 0.524% * 0.1774% (0.61 0.02 0.02) = 0.002% HG3 LYS+ 108 - HN THR 38 24.17 +/- 5.21 0.177% * 0.2236% (0.76 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN THR 38 13.08 +/- 2.15 0.839% * 0.0451% (0.15 0.02 0.02) = 0.001% HG3 LYS+ 55 - HN THR 38 20.44 +/- 4.49 0.302% * 0.1203% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 60 - HN THR 38 19.32 +/- 5.07 0.496% * 0.0651% (0.22 0.02 0.02) = 0.001% Distance limit 4.30 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 19.29 +/- 4.92 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.65 A violated in 20 structures by 14.65 A, eliminated. Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 10 chemical-shift based assignments, quality = 0.659, support = 0.949, residual support = 0.583: QG1 VAL 40 - HN THR 38 4.87 +/- 1.62 41.376% * 22.9775% (0.34 1.27 0.94) = 50.501% kept QD1 LEU 67 - HN THR 38 11.09 +/- 2.73 12.044% * 40.3181% (1.00 0.76 0.25) = 25.793% kept QG2 VAL 87 - HN THR 38 16.42 +/- 4.79 14.561% * 27.2159% (0.99 0.52 0.21) = 21.050% kept HG13 ILE 68 - HN THR 38 10.11 +/- 1.80 6.364% * 5.1796% (0.98 0.10 0.02) = 1.751% kept QG1 VAL 47 - HN THR 38 13.88 +/- 2.85 5.210% * 1.0586% (1.00 0.02 0.02) = 0.293% kept QG2 VAL 73 - HN THR 38 13.51 +/- 3.73 10.343% * 0.5164% (0.49 0.02 0.02) = 0.284% kept QG2 VAL 47 - HN THR 38 13.80 +/- 2.59 4.224% * 0.4362% (0.41 0.02 0.02) = 0.098% QG2 VAL 105 - HN THR 38 18.79 +/- 4.57 1.679% * 1.0516% (0.99 0.02 0.02) = 0.094% QG1 VAL 80 - HN THR 38 17.32 +/- 3.54 1.908% * 0.7704% (0.73 0.02 0.02) = 0.078% QG2 VAL 99 - HN THR 38 13.29 +/- 2.12 2.292% * 0.4757% (0.45 0.02 0.02) = 0.058% Distance limit 4.82 A violated in 0 structures by 0.06 A, kept. Peak 865 (4.37, 7.87, 116.41 ppm): 8 chemical-shift based assignments, quality = 0.971, support = 2.32, residual support = 13.9: O HA ALA 37 - HN THR 38 2.79 +/- 0.46 51.084% * 48.4872% (0.94 10.0 2.03 7.67) = 52.154% kept * O HA THR 38 - HN THR 38 2.91 +/- 0.05 44.328% * 51.2571% (1.00 10.0 2.64 20.62) = 47.842% kept HA SER 88 - HN THR 38 18.89 +/- 5.26 2.577% * 0.0495% (0.96 1.0 0.02 0.02) = 0.003% HA LYS+ 60 - HN THR 38 19.48 +/- 4.62 0.566% * 0.0502% (0.98 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN THR 38 18.20 +/- 4.07 0.601% * 0.0445% (0.87 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN THR 38 18.79 +/- 4.29 0.480% * 0.0270% (0.53 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN THR 38 22.08 +/- 4.54 0.213% * 0.0473% (0.92 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN THR 38 20.35 +/- 2.47 0.152% * 0.0372% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 4.95 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 = 4.28, residual support = 14.6: * T HN THR 39 - HN THR 38 4.52 +/- 0.09 81.079% * 99.6421% (0.83 10.00 4.28 14.60) = 99.970% kept HN LYS+ 20 - HN THR 38 11.24 +/- 2.30 9.292% * 0.1393% (0.25 1.00 0.09 0.02) = 0.016% HN VAL 73 - HN THR 38 15.03 +/- 3.74 8.397% * 0.1151% (0.96 1.00 0.02 0.02) = 0.012% HN VAL 80 - HN THR 38 21.46 +/- 3.85 1.233% * 0.1035% (0.87 1.00 0.02 0.02) = 0.002% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.25, 7.87, 116.41 ppm): 6 chemical-shift based assignments, quality = 0.682, support = 0.02, residual support = 0.02: HG2 GLU- 56 - HN THR 38 19.55 +/- 4.60 16.282% * 28.1288% (0.90 0.02 0.02) = 31.871% kept HG3 GLU- 75 - HN THR 38 17.79 +/- 4.14 17.318% * 19.0237% (0.61 0.02 0.02) = 22.927% kept HB VAL 80 - HN THR 38 21.57 +/- 3.83 9.735% * 30.7437% (0.98 0.02 0.02) = 20.829% kept HG3 GLU- 18 - HN THR 38 11.54 +/- 3.22 40.306% * 5.4929% (0.17 0.02 0.02) = 15.407% kept HB3 PRO 52 - HN THR 38 22.96 +/- 3.68 7.166% * 11.7715% (0.37 0.02 0.02) = 5.870% kept HG3 GLU- 107 - HN THR 38 24.20 +/- 5.50 9.193% * 4.8394% (0.15 0.02 0.02) = 3.096% kept Distance limit 5.08 A violated in 18 structures by 5.40 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): 10 chemical-shift based assignments, quality = 0.922, support = 6.16, residual support = 43.8: * QG2 VAL 87 - HN VAL 87 2.21 +/- 0.33 74.506% * 91.5363% (0.92 6.18 43.97) = 99.655% kept QG1 VAL 47 - HN VAL 87 10.90 +/- 5.00 2.855% * 6.7292% (0.98 0.43 0.02) = 0.281% kept QG2 VAL 47 - HN VAL 87 11.28 +/- 5.38 15.882% * 0.1817% (0.57 0.02 0.02) = 0.042% QG2 VAL 105 - HN VAL 87 18.89 +/- 6.74 1.974% * 0.3181% (0.99 0.02 0.02) = 0.009% QD1 LEU 67 - HN VAL 87 13.14 +/- 3.67 0.890% * 0.3036% (0.94 0.02 0.02) = 0.004% QG1 VAL 80 - HN VAL 87 13.46 +/- 1.59 0.509% * 0.2784% (0.87 0.02 0.02) = 0.002% QG2 VAL 73 - HN VAL 87 11.62 +/- 2.15 1.280% * 0.1095% (0.34 0.02 0.02) = 0.002% QG2 VAL 99 - HN VAL 87 15.57 +/- 4.49 1.313% * 0.0991% (0.31 0.02 0.02) = 0.002% HG13 ILE 68 - HN VAL 87 14.50 +/- 1.67 0.435% * 0.2879% (0.90 0.02 0.02) = 0.002% QG1 VAL 40 - HN VAL 87 16.30 +/- 2.67 0.356% * 0.1562% (0.49 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.46, 7.79, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 4.88, residual support = 35.7: * O HA PRO 86 - HN VAL 87 3.22 +/- 0.43 78.106% * 98.4914% (1.00 10.0 4.89 35.76) = 99.896% kept HA GLU- 50 - HN VAL 87 15.30 +/- 7.45 6.473% * 1.0214% (0.87 1.0 0.24 0.02) = 0.086% HA ILE 101 - HN VAL 87 17.82 +/- 5.49 5.976% * 0.0965% (0.98 1.0 0.02 0.12) = 0.007% HA ILE 100 - HN VAL 87 18.00 +/- 4.92 2.621% * 0.0976% (0.99 1.0 0.02 0.02) = 0.003% HA ALA 103 - HN VAL 87 20.79 +/- 6.20 2.219% * 0.0965% (0.98 1.0 0.02 0.02) = 0.003% HA VAL 99 - HN VAL 87 17.81 +/- 4.44 2.887% * 0.0715% (0.73 1.0 0.02 0.02) = 0.003% HA LYS+ 32 - HN VAL 87 17.34 +/- 4.56 0.963% * 0.0976% (0.99 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN VAL 87 17.35 +/- 2.77 0.754% * 0.0274% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 871 (4.15, 7.79, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 5.15, residual support = 44.0: * O HA VAL 87 - HN VAL 87 2.84 +/- 0.08 90.531% * 99.7990% (0.92 10.0 5.15 43.97) = 99.992% kept HA2 GLY 71 - HN VAL 87 11.87 +/- 4.56 6.909% * 0.0903% (0.83 1.0 0.02 0.02) = 0.007% HD2 PRO 59 - HN VAL 87 21.74 +/- 7.78 1.542% * 0.0699% (0.65 1.0 0.02 0.02) = 0.001% HA ARG+ 53 - HN VAL 87 20.81 +/- 7.11 0.498% * 0.0241% (0.22 1.0 0.02 0.02) = 0.000% HB THR 106 - HN VAL 87 25.18 +/- 7.33 0.520% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.11, 7.79, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.834, support = 3.68, residual support = 44.0: * O HB VAL 87 - HN VAL 87 3.18 +/- 0.52 78.583% * 99.4492% (0.83 10.0 3.68 43.97) = 99.983% kept HB VAL 65 - HN VAL 87 17.80 +/- 6.11 4.788% * 0.1033% (0.87 1.0 0.02 0.02) = 0.006% HB3 GLU- 75 - HN VAL 87 16.31 +/- 3.71 1.666% * 0.1165% (0.98 1.0 0.02 0.02) = 0.002% HG3 GLU- 56 - HN VAL 87 19.45 +/- 7.94 1.587% * 0.1149% (0.96 1.0 0.02 0.02) = 0.002% HB3 LEU 43 - HN VAL 87 14.97 +/- 3.09 1.516% * 0.1167% (0.98 1.0 0.02 0.02) = 0.002% HB VAL 47 - HN VAL 87 12.88 +/- 6.20 9.029% * 0.0184% (0.15 1.0 0.02 0.02) = 0.002% HB2 LEU 43 - HN VAL 87 15.11 +/- 3.11 1.403% * 0.0626% (0.53 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HN VAL 87 17.19 +/- 4.70 1.428% * 0.0184% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.85, 7.79, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.901, support = 4.1, residual support = 29.4: HD3 PRO 86 - HN VAL 87 3.78 +/- 0.88 40.749% * 64.9639% (0.98 4.78 35.76) = 73.800% kept HB3 SER 88 - HN VAL 87 4.81 +/- 0.84 25.875% * 25.0744% (0.65 2.79 16.19) = 18.088% kept HB2 SER 85 - HN VAL 87 4.45 +/- 1.02 29.992% * 9.6891% (0.76 0.91 0.70) = 8.101% kept HA2 GLY 92 - HN VAL 87 11.46 +/- 2.68 2.970% * 0.1042% (0.37 0.02 0.02) = 0.009% HB3 SER 77 - HN VAL 87 18.34 +/- 3.03 0.413% * 0.1684% (0.61 0.02 0.02) = 0.002% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 874 (8.11, 7.79, 116.60 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 3.28, residual support = 16.2: * T HN SER 88 - HN VAL 87 2.98 +/- 0.86 97.583% * 99.9236% (1.00 10.00 3.28 16.19) = 99.998% kept HN GLY 26 - HN VAL 87 19.33 +/- 6.66 2.417% * 0.0764% (0.76 1.00 0.02 0.02) = 0.002% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.32, 7.79, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.609, support = 4.51, residual support = 35.8: O HB3 PRO 86 - HN VAL 87 4.08 +/- 0.47 30.117% * 81.9109% (0.80 10.0 4.01 35.76) = 69.434% kept * O HB2 PRO 86 - HN VAL 87 3.16 +/- 0.92 60.589% * 17.9149% (0.17 10.0 5.66 35.76) = 30.552% kept HB2 TYR 83 - HN VAL 87 11.62 +/- 1.21 2.233% * 0.0968% (0.94 1.0 0.02 0.02) = 0.006% HG3 GLU- 64 - HN VAL 87 19.69 +/- 7.04 4.324% * 0.0459% (0.45 1.0 0.02 0.02) = 0.006% HG3 GLU- 50 - HN VAL 87 15.61 +/- 7.01 2.737% * 0.0316% (0.31 1.0 0.02 0.02) = 0.002% Distance limit 5.18 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 = 0.963, support = 3.94, residual support = 14.1: * HN ARG+ 84 - HN TYR 83 3.10 +/- 0.47 88.872% * 98.1033% (0.96 3.94 14.07) = 99.954% kept HN VAL 47 - HN TYR 83 14.28 +/- 3.79 4.474% * 0.4883% (0.94 0.02 0.26) = 0.025% HN ILE 48 - HN TYR 83 13.40 +/- 2.96 2.250% * 0.2512% (0.49 0.02 0.02) = 0.006% QD PHE 34 - HN TYR 83 15.16 +/- 2.41 1.044% * 0.4629% (0.90 0.02 0.02) = 0.006% QE PHE 34 - HN TYR 83 14.66 +/- 2.87 1.332% * 0.2314% (0.45 0.02 0.02) = 0.004% HZ2 TRP 51 - HN TYR 83 19.46 +/- 5.29 1.027% * 0.2314% (0.45 0.02 0.02) = 0.003% HZ PHE 34 - HN TYR 83 16.60 +/- 3.62 1.002% * 0.2314% (0.45 0.02 0.02) = 0.003% Distance limit 3.87 A violated in 0 structures by 0.01 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): 5 chemical-shift based assignments, quality = 0.8, support = 4.82, residual support = 70.3: * O HB2 TYR 83 - HN TYR 83 2.97 +/- 0.54 93.982% * 99.7413% (0.80 10.0 4.82 70.32) = 99.995% kept HB3 PRO 86 - HN TYR 83 11.19 +/- 1.06 2.184% * 0.1178% (0.94 1.0 0.02 0.02) = 0.003% HG3 GLU- 64 - HN TYR 83 18.36 +/- 4.50 1.312% * 0.0806% (0.65 1.0 0.02 0.02) = 0.001% HB2 PRO 86 - HN TYR 83 12.34 +/- 0.95 1.592% * 0.0384% (0.31 1.0 0.02 0.02) = 0.001% HG3 GLU- 50 - HN TYR 83 16.89 +/- 3.11 0.931% * 0.0218% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 879 (7.05, 7.66, 116.50 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 5.53, residual support = 70.3: * QD TYR 83 - HN TYR 83 2.76 +/- 0.71 98.745% * 99.6274% (0.87 5.53 70.32) = 99.995% kept QE PHE 21 - HN TYR 83 13.73 +/- 1.79 1.255% * 0.3726% (0.90 0.02 0.02) = 0.005% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.36, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.999, support = 4.82, residual support = 70.3: * O HB3 TYR 83 - HN TYR 83 3.34 +/- 0.70 100.000% *100.0000% (1.00 10.0 4.82 70.32) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 881 (4.21, 7.66, 116.50 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 4.29, residual support = 24.1: * O HA ASP- 82 - HN TYR 83 3.31 +/- 0.39 77.760% * 99.4771% (0.73 10.0 4.29 24.14) = 99.983% kept HA ALA 42 - HN TYR 83 15.19 +/- 4.32 4.478% * 0.1188% (0.87 1.0 0.02 0.02) = 0.007% HA VAL 73 - HN TYR 83 7.99 +/- 1.72 11.367% * 0.0211% (0.15 1.0 0.02 2.40) = 0.003% HB3 SER 49 - HN TYR 83 15.47 +/- 3.26 1.382% * 0.1265% (0.92 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN TYR 83 14.52 +/- 4.02 1.794% * 0.0721% (0.53 1.0 0.02 0.02) = 0.002% HA GLU- 64 - HN TYR 83 17.78 +/- 4.38 1.467% * 0.0614% (0.45 1.0 0.02 0.02) = 0.001% HA SER 49 - HN TYR 83 15.79 +/- 3.15 1.299% * 0.0667% (0.49 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN TYR 83 21.33 +/- 3.55 0.452% * 0.0563% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.16, 7.66, 116.50 ppm): 10 chemical-shift based assignments, quality = 0.724, support = 4.78, residual support = 24.0: * HB2 ASP- 82 - HN TYR 83 3.36 +/- 0.95 60.513% * 95.1872% (0.73 4.80 24.14) = 99.518% kept HB3 GLU- 75 - HN TYR 83 9.14 +/- 2.29 10.240% * 1.2633% (0.48 0.10 0.20) = 0.223% kept HB3 LYS+ 78 - HN TYR 83 7.98 +/- 1.35 6.998% * 1.5627% (0.53 0.11 3.49) = 0.189% kept HG2 GLN 102 - HN TYR 83 16.62 +/- 4.79 2.955% * 0.4172% (0.76 0.02 0.02) = 0.021% HB VAL 47 - HN TYR 83 13.75 +/- 3.86 10.468% * 0.0842% (0.15 0.02 0.26) = 0.015% HB VAL 99 - HN TYR 83 15.89 +/- 4.16 1.189% * 0.4172% (0.76 0.02 0.02) = 0.009% HG2 PRO 104 - HN TYR 83 18.80 +/- 6.41 0.857% * 0.5448% (1.00 0.02 0.02) = 0.008% HB3 PRO 104 - HN TYR 83 19.75 +/- 7.11 1.199% * 0.2872% (0.53 0.02 0.02) = 0.006% HG3 GLN 102 - HN TYR 83 16.67 +/- 4.98 2.063% * 0.1518% (0.28 0.02 0.02) = 0.005% HB2 ASP- 28 - HN TYR 83 15.98 +/- 5.10 3.518% * 0.0842% (0.15 0.02 0.02) = 0.005% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 883 (2.64, 7.66, 116.50 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 4.46, residual support = 24.1: * HB3 ASP- 82 - HN TYR 83 3.34 +/- 0.75 94.817% * 99.7594% (0.98 4.46 24.14) = 99.993% kept HE2 LYS+ 20 - HN TYR 83 14.99 +/- 4.33 2.972% * 0.1268% (0.28 0.02 0.02) = 0.004% HB2 ASP- 25 - HN TYR 83 20.64 +/- 5.33 2.211% * 0.1137% (0.25 0.02 0.02) = 0.003% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 884 (7.53, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 4.56, residual support = 24.1: * T HN ASP- 82 - HN TYR 83 2.71 +/- 0.82 100.000% *100.0000% (0.96 10.00 4.56 24.14) = 100.000% kept Distance limit 4.24 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): 12 chemical-shift based assignments, quality = 0.625, support = 3.25, residual support = 7.36: * HG2 GLU- 64 - HN GLU- 64 3.05 +/- 0.76 51.134% * 47.0234% (0.64 3.12 7.56) = 77.267% kept HB VAL 62 - HN GLU- 64 5.77 +/- 0.83 13.979% * 49.8811% (0.56 3.78 6.77) = 22.407% kept HB3 GLU- 45 - HN GLU- 64 12.62 +/- 3.56 8.186% * 0.4625% (0.99 0.02 0.02) = 0.122% kept HG2 PRO 86 - HN GLU- 64 19.35 +/- 6.87 8.121% * 0.1751% (0.37 0.02 0.02) = 0.046% HB2 LYS+ 44 - HN GLU- 64 14.12 +/- 3.94 2.032% * 0.4503% (0.96 0.02 0.02) = 0.029% HB3 GLU- 75 - HN GLU- 64 13.94 +/- 5.57 3.974% * 0.2271% (0.48 0.02 0.02) = 0.029% HG3 PRO 86 - HN GLU- 64 19.43 +/- 6.81 3.175% * 0.2642% (0.56 0.02 0.02) = 0.027% HB2 GLU- 45 - HN GLU- 64 12.90 +/- 3.39 4.022% * 0.1440% (0.31 0.02 0.02) = 0.019% HB3 GLU- 107 - HN GLU- 64 20.87 +/- 7.04 1.276% * 0.4307% (0.92 0.02 0.02) = 0.018% HB2 GLU- 18 - HN GLU- 64 16.54 +/- 3.88 1.905% * 0.2642% (0.56 0.02 0.02) = 0.016% HB VAL 105 - HN GLU- 64 17.93 +/- 6.65 1.617% * 0.2271% (0.48 0.02 0.02) = 0.012% HB3 PRO 31 - HN GLU- 64 15.46 +/- 2.45 0.580% * 0.4503% (0.96 0.02 0.02) = 0.008% Distance limit 3.92 A violated in 0 structures by 0.03 A, kept. Peak 889 (2.30, 7.40, 116.14 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 3.24, residual support = 7.55: * HG3 GLU- 64 - HN GLU- 64 3.58 +/- 0.76 78.675% * 98.8605% (0.94 3.24 7.56) = 99.880% kept HB3 PRO 86 - HN GLU- 64 20.11 +/- 6.69 13.011% * 0.4173% (0.64 0.02 0.02) = 0.070% HB2 PRO 86 - HN GLU- 64 20.33 +/- 6.96 5.860% * 0.6226% (0.96 0.02 0.02) = 0.047% HB2 TYR 83 - HN GLU- 64 17.14 +/- 4.83 2.454% * 0.0995% (0.15 0.02 0.02) = 0.003% Distance limit 4.43 A violated in 0 structures by 0.09 A, kept. Peak 890 (7.82, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.941, support = 5.13, residual support = 20.3: * T HN LYS+ 63 - HN GLU- 64 2.80 +/- 0.75 78.867% * 99.5783% (0.94 10.00 5.14 20.30) = 99.946% kept HN LYS+ 55 - HN GLU- 64 10.98 +/- 3.34 9.891% * 0.3858% (0.68 1.00 0.11 0.02) = 0.049% HN ALA 93 - HN GLU- 64 19.05 +/- 5.09 11.242% * 0.0359% (0.34 1.00 0.02 0.02) = 0.005% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 891 (7.57, 7.40, 116.14 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 3.68, residual support = 17.9: * T HN VAL 65 - HN GLU- 64 3.13 +/- 0.95 97.838% * 99.9513% (1.00 10.00 3.68 17.92) = 99.999% kept HN LYS+ 78 - HN GLU- 64 16.36 +/- 6.36 2.162% * 0.0487% (0.48 1.00 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.01 A, kept. Peak 892 (4.25, 7.40, 116.14 ppm): 15 chemical-shift based assignments, quality = 0.706, support = 1.49, residual support = 6.18: HA PRO 59 - HN GLU- 64 7.65 +/- 2.29 14.880% * 41.6327% (1.00 1.42 0.86) = 45.506% kept * HA VAL 65 - HN GLU- 64 4.72 +/- 0.38 28.034% * 13.0018% (0.22 2.00 17.92) = 26.775% kept HA GLU- 56 - HN GLU- 64 10.14 +/- 4.38 10.892% * 28.3803% (0.76 1.27 4.31) = 22.708% kept HD3 PRO 59 - HN GLU- 64 9.13 +/- 2.06 5.301% * 4.2037% (0.17 0.82 0.86) = 1.637% kept HA GLU- 54 - HN GLU- 64 12.49 +/- 3.93 6.600% * 2.8143% (0.72 0.13 0.02) = 1.364% kept HA SER 49 - HN GLU- 64 12.85 +/- 4.23 2.326% * 6.1613% (0.64 0.33 0.02) = 1.053% kept HB3 SER 49 - HN GLU- 64 12.73 +/- 4.83 4.006% * 1.9547% (0.22 0.30 0.02) = 0.575% kept HA GLU- 75 - HN GLU- 64 13.83 +/- 5.65 4.706% * 0.3080% (0.52 0.02 0.02) = 0.106% kept HA GLU- 18 - HN GLU- 64 16.36 +/- 3.73 2.153% * 0.3550% (0.60 0.02 0.02) = 0.056% HA LYS+ 108 - HN GLU- 64 22.32 +/- 7.32 1.130% * 0.5841% (0.99 0.02 0.02) = 0.048% HA ALA 42 - HN GLU- 64 14.10 +/- 4.53 3.468% * 0.1628% (0.28 0.02 0.02) = 0.041% HA ALA 91 - HN GLU- 64 18.34 +/- 5.12 6.164% * 0.0903% (0.15 0.02 0.02) = 0.041% HA ARG+ 84 - HN GLU- 64 17.38 +/- 5.18 3.315% * 0.1460% (0.25 0.02 0.02) = 0.036% HA SER 85 - HN GLU- 64 17.47 +/- 5.95 3.765% * 0.1025% (0.17 0.02 0.02) = 0.028% HA PRO 52 - HN GLU- 64 12.64 +/- 3.89 3.261% * 0.1025% (0.17 0.02 0.02) = 0.025% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.80, 7.40, 116.14 ppm): 7 chemical-shift based assignments, quality = 0.721, support = 3.43, residual support = 20.3: * HB3 LYS+ 63 - HN GLU- 64 3.42 +/- 0.87 71.429% * 97.1061% (0.72 3.44 20.30) = 99.806% kept HD3 LYS+ 72 - HN GLU- 64 17.08 +/- 5.13 12.922% * 0.5347% (0.68 0.02 0.02) = 0.099% HB3 LYS+ 44 - HN GLU- 64 14.18 +/- 4.31 3.517% * 0.7715% (0.99 0.02 0.02) = 0.039% HB3 LYS+ 108 - HN GLU- 64 21.61 +/- 7.61 2.468% * 0.7186% (0.92 0.02 0.02) = 0.026% HB3 ARG+ 53 - HN GLU- 64 12.45 +/- 3.50 6.255% * 0.1363% (0.17 0.02 0.02) = 0.012% HG2 PRO 31 - HN GLU- 64 14.56 +/- 2.49 1.503% * 0.4407% (0.56 0.02 0.02) = 0.010% HB VAL 73 - HN GLU- 64 15.81 +/- 4.15 1.906% * 0.2921% (0.37 0.02 0.02) = 0.008% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 894 (0.70, 7.40, 116.14 ppm): 11 chemical-shift based assignments, quality = 0.738, support = 1.36, residual support = 1.78: QG2 ILE 48 - HN GLU- 64 9.41 +/- 4.54 13.040% * 32.7291% (0.80 1.43 0.83) = 32.664% kept HG2 PRO 59 - HN GLU- 64 9.42 +/- 2.13 9.196% * 38.3210% (0.99 1.34 0.86) = 26.971% kept QG2 ILE 101 - HN GLU- 64 10.74 +/- 5.35 15.268% * 16.5703% (0.89 0.65 0.02) = 19.364% kept QG1 VAL 62 - HN GLU- 64 4.82 +/- 0.64 29.429% * 8.3774% (0.13 2.16 6.77) = 18.869% kept QG2 VAL 94 - HN GLU- 64 13.66 +/- 3.93 9.088% * 2.1876% (0.56 0.13 0.02) = 1.522% kept HG LEU 67 - HN GLU- 64 9.66 +/- 2.10 6.943% * 0.5678% (0.99 0.02 0.02) = 0.302% kept QG2 VAL 40 - HN GLU- 64 14.37 +/- 4.04 6.727% * 0.1954% (0.34 0.02 0.02) = 0.101% kept QD1 ILE 19 - HN GLU- 64 12.76 +/- 2.82 3.389% * 0.3706% (0.64 0.02 0.02) = 0.096% HG LEU 74 - HN GLU- 64 13.19 +/- 3.91 2.492% * 0.2789% (0.48 0.02 0.02) = 0.053% HG12 ILE 19 - HN GLU- 64 14.81 +/- 2.97 1.599% * 0.3014% (0.52 0.02 0.02) = 0.037% QD1 ILE 68 - HN GLU- 64 11.53 +/- 1.84 2.829% * 0.1003% (0.17 0.02 0.02) = 0.022% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.17, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 896 (4.36, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 897 (7.79, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (7.76, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 899 (3.73, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 900 (2.24, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 901 (7.58, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 902 (3.88, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 903 (7.53, 7.53, 115.71 ppm): 1 diagonal assignment: * HN ASP- 82 - HN ASP- 82 (0.96) kept Peak 904 (2.63, 7.53, 115.71 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 4.31, residual support = 37.3: * O HB3 ASP- 82 - HN ASP- 82 2.73 +/- 0.40 96.658% * 99.8855% (0.96 10.0 4.31 37.26) = 99.998% kept HB2 ASP- 25 - HN ASP- 82 21.83 +/- 6.18 2.040% * 0.0457% (0.44 1.0 0.02 0.02) = 0.001% HE2 LYS+ 20 - HN ASP- 82 16.77 +/- 4.27 0.927% * 0.0496% (0.48 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 82 22.45 +/- 5.05 0.376% * 0.0192% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.15, 7.53, 115.71 ppm): 10 chemical-shift based assignments, quality = 0.317, support = 3.94, residual support = 36.4: * O HB2 ASP- 82 - HN ASP- 82 3.54 +/- 0.34 74.336% * 81.3870% (0.30 10.0 4.00 37.26) = 97.543% kept HB3 LYS+ 78 - HN ASP- 82 7.66 +/- 0.83 8.538% * 17.5821% (0.90 1.0 1.44 2.54) = 2.420% kept HB3 GLU- 75 - HN ASP- 82 10.17 +/- 2.01 5.174% * 0.1558% (0.58 1.0 0.02 0.02) = 0.013% HB VAL 47 - HN ASP- 82 15.36 +/- 4.04 2.918% * 0.1284% (0.48 1.0 0.02 0.02) = 0.006% HG3 GLN 102 - HN ASP- 82 17.91 +/- 5.48 1.627% * 0.1811% (0.67 1.0 0.02 0.02) = 0.005% HB2 ASP- 28 - HN ASP- 82 17.58 +/- 5.42 1.889% * 0.1284% (0.48 1.0 0.02 0.02) = 0.004% HG2 PRO 104 - HN ASP- 82 19.66 +/- 7.14 1.034% * 0.2111% (0.78 1.0 0.02 0.02) = 0.004% HG2 GLN 102 - HN ASP- 82 17.91 +/- 5.15 2.042% * 0.0899% (0.33 1.0 0.02 0.02) = 0.003% HB VAL 99 - HN ASP- 82 17.54 +/- 4.34 1.353% * 0.0899% (0.33 1.0 0.02 0.02) = 0.002% HB3 PRO 104 - HN ASP- 82 20.67 +/- 7.87 1.091% * 0.0462% (0.17 1.0 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 906 (4.19, 7.53, 115.71 ppm): 3 chemical-shift based assignments, quality = 0.712, support = 3.74, residual support = 37.3: * O HA ASP- 82 - HN ASP- 82 2.76 +/- 0.11 96.059% * 99.7401% (0.71 10.0 3.74 37.26) = 99.995% kept HA VAL 73 - HN ASP- 82 9.71 +/- 1.76 3.421% * 0.1299% (0.93 1.0 0.02 0.02) = 0.005% HA GLU- 64 - HN ASP- 82 18.99 +/- 4.70 0.521% * 0.1299% (0.93 1.0 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.64, 7.53, 115.71 ppm): 8 chemical-shift based assignments, quality = 0.624, support = 2.18, residual support = 2.83: * HG3 ARG+ 84 - HN ASP- 82 5.75 +/- 1.33 36.394% * 53.2474% (0.71 2.27 3.34) = 66.519% kept HG3 LYS+ 78 - HN ASP- 82 5.93 +/- 1.94 37.910% * 16.7504% (0.19 2.62 2.54) = 21.796% kept HB3 ARG+ 22 - HN ASP- 82 19.00 +/- 5.69 12.237% * 27.0609% (0.95 0.87 0.50) = 11.367% kept HG LEU 23 - HN ASP- 82 19.80 +/- 5.93 4.160% * 1.4767% (0.52 0.09 0.16) = 0.211% kept HB2 LEU 67 - HN ASP- 82 14.28 +/- 3.93 3.048% * 0.2895% (0.44 0.02 0.02) = 0.030% HG12 ILE 101 - HN ASP- 82 17.24 +/- 5.22 2.998% * 0.2895% (0.44 0.02 0.02) = 0.030% HB3 MET 97 - HN ASP- 82 17.19 +/- 2.72 1.424% * 0.5961% (0.90 0.02 0.02) = 0.029% HB ILE 100 - HN ASP- 82 16.82 +/- 4.70 1.830% * 0.2895% (0.44 0.02 0.02) = 0.018% Distance limit 4.31 A violated in 0 structures by 0.13 A, kept. Peak 908 (8.24, 7.53, 115.71 ppm): 7 chemical-shift based assignments, quality = 0.961, support = 4.49, residual support = 15.9: * T HN LYS+ 81 - HN ASP- 82 2.89 +/- 0.17 93.526% * 99.0201% (0.96 10.00 4.49 15.92) = 99.991% kept T HN THR 106 - HN ASP- 82 22.21 +/- 7.99 0.654% * 0.6535% (0.63 10.00 0.02 0.02) = 0.005% HN LEU 67 - HN ASP- 82 14.47 +/- 4.23 1.700% * 0.0990% (0.96 1.00 0.02 0.02) = 0.002% HN SER 49 - HN ASP- 82 15.97 +/- 3.02 1.094% * 0.0809% (0.78 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN ASP- 82 13.22 +/- 3.13 1.641% * 0.0281% (0.27 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN ASP- 82 21.98 +/- 4.62 0.392% * 0.0933% (0.90 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN ASP- 82 20.20 +/- 7.93 0.993% * 0.0252% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.971, support = 2.34, residual support = 9.53: * T HN THR 79 - HN ASP- 82 4.62 +/- 0.64 95.324% * 99.8992% (0.97 10.00 2.34 9.53) = 99.995% kept HN GLY 30 - HN ASP- 82 17.02 +/- 5.22 4.676% * 0.1008% (0.98 1.00 0.02 0.02) = 0.005% Distance limit 4.99 A violated in 0 structures by 0.15 A, kept. Peak 910 (7.69, 7.53, 115.71 ppm): 1 chemical-shift based assignment, quality = 0.368, support = 4.56, residual support = 24.1: * T HN TYR 83 - HN ASP- 82 2.71 +/- 0.82 100.000% *100.0000% (0.37 10.00 4.56 24.14) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 911 (8.11, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 912 (4.34, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 913 (9.02, 9.03, 115.09 ppm): 1 diagonal assignment: * HN GLY 30 - HN GLY 30 (0.89) kept Peak 914 (4.30, 9.03, 115.09 ppm): 10 chemical-shift based assignments, quality = 0.644, support = 2.74, residual support = 12.4: * O HA ILE 29 - HN GLY 30 2.43 +/- 0.19 82.957% * 99.3266% (0.64 10.0 2.74 12.43) = 99.988% kept HA ARG+ 84 - HN GLY 30 14.58 +/- 5.00 7.086% * 0.0342% (0.22 1.0 0.02 0.02) = 0.003% HA LEU 90 - HN GLY 30 14.89 +/- 5.67 1.429% * 0.1417% (0.92 1.0 0.02 0.02) = 0.002% HA PRO 52 - HN GLY 30 13.64 +/- 3.26 2.468% * 0.0474% (0.31 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN GLY 30 16.45 +/- 3.32 0.700% * 0.1417% (0.92 1.0 0.02 0.02) = 0.001% HA SER 85 - HN GLY 30 14.22 +/- 5.05 1.641% * 0.0474% (0.31 1.0 0.02 0.02) = 0.001% HA THR 106 - HN GLY 30 18.56 +/- 4.32 0.595% * 0.1229% (0.80 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN GLY 30 15.47 +/- 5.38 1.136% * 0.0524% (0.34 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN GLY 30 13.75 +/- 3.76 1.313% * 0.0383% (0.25 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN GLY 30 16.48 +/- 4.04 0.675% * 0.0474% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.492, support = 3.24, residual support = 8.38: * O HA1 GLY 30 - HN GLY 30 2.68 +/- 0.26 50.838% * 59.0229% (0.25 10.0 3.16 9.94) = 67.330% kept HD3 PRO 31 - HN GLY 30 3.25 +/- 1.07 36.072% * 40.2914% (1.00 1.0 3.40 5.16) = 32.613% kept HA1 GLY 71 - HN GLY 30 11.54 +/- 3.79 8.681% * 0.2362% (0.99 1.0 0.02 0.02) = 0.046% HA VAL 40 - HN GLY 30 10.73 +/- 2.55 1.538% * 0.1977% (0.83 1.0 0.02 0.02) = 0.007% HA VAL 80 - HN GLY 30 16.36 +/- 4.33 0.537% * 0.1626% (0.68 1.0 0.02 0.02) = 0.002% HA ILE 48 - HN GLY 30 11.14 +/- 3.20 1.747% * 0.0365% (0.15 1.0 0.02 0.20) = 0.001% HA VAL 62 - HN GLY 30 16.83 +/- 4.11 0.586% * 0.0527% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 916 (0.94, 9.03, 115.09 ppm): 9 chemical-shift based assignments, quality = 0.977, support = 3.73, residual support = 12.2: * QG2 ILE 29 - HN GLY 30 3.08 +/- 0.94 46.501% * 46.3387% (0.98 3.78 12.43) = 70.366% kept HG12 ILE 29 - HN GLY 30 4.85 +/- 0.46 17.528% * 48.1163% (1.00 3.84 12.43) = 27.541% kept QD1 LEU 17 - HN GLY 30 8.52 +/- 4.14 13.454% * 4.4392% (0.83 0.42 0.02) = 1.950% kept HG12 ILE 68 - HN GLY 30 7.79 +/- 1.74 9.034% * 0.2453% (0.98 0.02 2.61) = 0.072% QG1 VAL 105 - HN GLY 30 14.41 +/- 3.04 5.278% * 0.2171% (0.86 0.02 0.02) = 0.037% QG2 VAL 62 - HN GLY 30 14.29 +/- 4.07 1.565% * 0.2497% (0.99 0.02 0.02) = 0.013% QG2 VAL 99 - HN GLY 30 10.90 +/- 2.36 3.072% * 0.0854% (0.34 0.02 0.02) = 0.009% QG2 VAL 73 - HN GLY 30 11.27 +/- 3.62 3.101% * 0.0772% (0.31 0.02 0.02) = 0.008% HG3 LYS+ 63 - HN GLY 30 17.72 +/- 3.44 0.468% * 0.2310% (0.92 0.02 0.02) = 0.004% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.71, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.934, support = 3.13, residual support = 9.8: * O HA2 GLY 30 - HN GLY 30 2.59 +/- 0.23 76.373% * 86.5796% (0.94 10.0 3.10 9.94) = 97.052% kept HA PRO 31 - HN GLY 30 4.91 +/- 0.63 15.106% * 13.2820% (0.68 1.0 4.23 5.16) = 2.945% kept HA ASN 89 - HN GLY 30 15.30 +/- 6.31 6.963% * 0.0204% (0.22 1.0 0.02 0.02) = 0.002% HA THR 39 - HN GLY 30 12.87 +/- 1.77 0.791% * 0.0897% (0.98 1.0 0.02 0.02) = 0.001% HA THR 61 - HN GLY 30 15.57 +/- 4.07 0.767% * 0.0282% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.96 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 = 1.34, residual support = 3.12: HN LYS+ 32 - HN GLY 30 6.33 +/- 0.67 46.940% * 96.3516% (0.72 1.35 3.15) = 98.958% kept HN ASN 57 - HN GLY 30 15.16 +/- 4.21 12.570% * 1.6375% (0.83 0.02 0.02) = 0.450% kept HN SER 69 - HN GLY 30 8.39 +/- 2.60 30.301% * 0.6687% (0.34 0.02 0.02) = 0.443% kept HN LYS+ 60 - HN GLY 30 15.47 +/- 3.29 4.977% * 0.9542% (0.48 0.02 0.02) = 0.104% kept HN THR 95 - HN GLY 30 14.01 +/- 3.05 5.211% * 0.3880% (0.20 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 0 structures by 0.48 A, kept. Peak 921 (4.06, 8.23, 114.86 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 4.97, residual support = 21.1: * O HB2 SER 49 - HN SER 49 3.22 +/- 0.46 84.115% * 99.8818% (0.99 10.0 4.98 21.06) = 99.990% kept HB3 SER 85 - HN SER 49 11.61 +/- 6.40 13.855% * 0.0530% (0.52 1.0 0.02 0.17) = 0.009% HA LYS+ 63 - HN SER 49 13.73 +/- 4.01 2.030% * 0.0652% (0.64 1.0 0.02 0.02) = 0.002% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 922 (8.23, 8.23, 114.86 ppm): 1 diagonal assignment: * HN SER 49 - HN SER 49 (0.92) kept Peak 923 (1.72, 8.23, 114.86 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 6.07, residual support = 47.8: * HB ILE 48 - HN SER 49 3.33 +/- 0.59 76.715% * 77.0700% (1.00 6.39 51.50) = 91.717% kept HB3 GLU- 50 - HN SER 49 5.66 +/- 0.68 23.285% * 22.9300% (0.72 2.62 6.37) = 8.283% kept Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 924 (4.22, 8.23, 114.86 ppm): 9 chemical-shift based assignments, quality = 0.845, support = 4.13, residual support = 21.1: * O HA SER 49 - HN SER 49 2.70 +/- 0.23 57.636% * 41.9810% (0.72 10.0 4.53 21.06) = 55.023% kept O HB3 SER 49 - HN SER 49 3.40 +/- 0.50 34.207% * 57.8132% (1.00 10.0 3.65 21.06) = 44.972% kept HA ALA 42 - HN SER 49 10.18 +/- 1.69 1.559% * 0.0573% (0.99 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HN SER 49 10.83 +/- 2.60 1.501% * 0.0374% (0.64 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN SER 49 15.50 +/- 3.25 1.065% * 0.0281% (0.48 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN SER 49 13.99 +/- 2.37 0.627% * 0.0442% (0.76 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN SER 49 12.43 +/- 3.58 1.816% * 0.0129% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN SER 49 12.59 +/- 4.51 1.275% * 0.0144% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 49 21.55 +/- 6.90 0.314% * 0.0114% (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 925 (0.71, 8.23, 114.86 ppm): 11 chemical-shift based assignments, quality = 0.985, support = 6.99, residual support = 51.4: * QG2 ILE 48 - HN SER 49 3.31 +/- 0.86 56.104% * 98.4344% (0.99 7.00 51.50) = 99.854% kept QG2 ILE 101 - HN SER 49 11.27 +/- 4.26 12.698% * 0.2832% (0.99 0.02 0.36) = 0.065% HG LEU 67 - HN SER 49 9.76 +/- 3.71 8.061% * 0.2273% (0.80 0.02 0.02) = 0.033% QD1 ILE 68 - HN SER 49 8.98 +/- 2.07 6.816% * 0.1167% (0.41 0.02 0.02) = 0.014% HG LEU 74 - HN SER 49 12.77 +/- 3.08 1.913% * 0.2273% (0.80 0.02 0.02) = 0.008% QG2 VAL 40 - HN SER 49 11.64 +/- 1.60 1.899% * 0.1836% (0.64 0.02 0.02) = 0.006% HG2 PRO 59 - HN SER 49 13.24 +/- 3.28 1.328% * 0.2371% (0.83 0.02 0.02) = 0.006% QG2 VAL 94 - HN SER 49 11.79 +/- 2.80 2.919% * 0.0789% (0.28 0.02 0.02) = 0.004% QD1 ILE 19 - HN SER 49 11.24 +/- 1.17 2.152% * 0.0968% (0.34 0.02 0.02) = 0.004% HG3 LYS+ 66 - HN SER 49 12.17 +/- 4.33 4.704% * 0.0438% (0.15 0.02 0.02) = 0.004% HG12 ILE 19 - HN SER 49 12.71 +/- 1.50 1.406% * 0.0708% (0.25 0.02 0.02) = 0.002% Distance limit 4.42 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 = 0.964, support = 5.84, residual support = 49.9: * HN ILE 48 - HN SER 49 2.71 +/- 0.30 73.672% * 90.6220% (0.99 5.95 51.50) = 96.930% kept HN VAL 47 - HN SER 49 4.19 +/- 0.62 22.878% * 9.2317% (0.25 2.41 0.02) = 3.066% kept HN ARG+ 84 - HN SER 49 13.38 +/- 3.90 2.539% * 0.0854% (0.28 0.02 0.02) = 0.003% QD PHE 34 - HN SER 49 12.90 +/- 1.68 0.910% * 0.0608% (0.20 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.96, 8.23, 114.86 ppm): 3 chemical-shift based assignments, quality = 0.71, support = 0.02, residual support = 0.02: HA ALA 93 - HN SER 49 17.53 +/- 3.72 30.515% * 64.0599% (0.99 0.02 0.02) = 61.022% kept HA1 GLY 92 - HN SER 49 16.93 +/- 4.47 36.766% * 17.9701% (0.28 0.02 0.02) = 20.624% kept HB THR 95 - HN SER 49 17.54 +/- 3.74 32.719% * 17.9701% (0.28 0.02 0.02) = 18.354% kept Distance limit 4.32 A violated in 20 structures by 9.59 A, eliminated. Peak unassigned. Peak 928 (0.37, 8.23, 114.86 ppm): 3 chemical-shift based assignments, quality = 0.707, support = 6.17, residual support = 51.5: * HG13 ILE 48 - HN SER 49 3.79 +/- 1.12 27.021% * 74.6543% (0.96 6.05 51.50) = 68.551% kept HG12 ILE 48 - HN SER 49 3.51 +/- 1.22 37.584% * 12.9418% (0.15 6.57 51.50) = 16.530% kept QD1 ILE 48 - HN SER 49 3.56 +/- 0.97 35.395% * 12.4039% (0.15 6.29 51.50) = 14.920% kept Distance limit 5.17 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): 3 chemical-shift based assignments, quality = 0.999, support = 2.39, residual support = 2.39: O HB3 SER 41 - HN SER 41 2.62 +/- 0.28 97.286% * 99.8478% (1.00 10.0 2.39 2.39) = 99.997% kept HA GLU- 45 - HN SER 41 9.42 +/- 0.83 2.331% * 0.0996% (1.00 1.0 0.02 0.02) = 0.002% HA2 GLY 92 - HN SER 41 20.04 +/- 3.35 0.383% * 0.0525% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.78, 8.16, 114.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 932 (7.72, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.896, support = 2.29, residual support = 7.41: * T HN ALA 42 - HN SER 41 2.41 +/- 0.28 100.000% *100.0000% (0.90 10.00 2.29 7.41) = 100.000% kept Distance limit 4.85 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 = 3.05, residual support = 15.9: * T HN VAL 40 - HN SER 41 2.63 +/- 0.26 100.000% *100.0000% (0.76 10.00 3.05 15.94) = 100.000% kept Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.23, 8.16, 114.88 ppm): 9 chemical-shift based assignments, quality = 0.78, support = 1.28, residual support = 6.8: * HA ALA 42 - HN SER 41 4.94 +/- 0.19 63.111% * 46.4162% (0.76 1.31 7.41) = 91.688% kept HA GLU- 18 - HN SER 41 13.67 +/- 2.61 5.063% * 49.4656% (0.99 1.07 0.02) = 7.839% kept HA GLU- 54 - HN SER 41 17.50 +/- 4.35 4.394% * 0.9276% (1.00 0.02 0.02) = 0.128% kept HA SER 49 - HN SER 41 14.22 +/- 2.36 3.669% * 0.9276% (1.00 0.02 0.02) = 0.107% kept HB3 SER 49 - HN SER 41 14.46 +/- 2.23 3.243% * 0.6386% (0.69 0.02 0.02) = 0.065% HA PRO 59 - HN SER 41 18.28 +/- 4.48 3.183% * 0.6386% (0.69 0.02 0.02) = 0.064% HA GLU- 56 - HN SER 41 16.45 +/- 4.71 7.329% * 0.2585% (0.28 0.02 0.02) = 0.059% HA GLU- 75 - HN SER 41 16.42 +/- 4.63 9.221% * 0.1258% (0.14 0.02 0.02) = 0.036% HA LYS+ 108 - HN SER 41 23.83 +/- 4.80 0.787% * 0.6014% (0.65 0.02 0.02) = 0.015% Distance limit 4.67 A violated in 0 structures by 0.27 A, kept. Peak 935 (2.48, 8.16, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 3.06, residual support = 15.9: * HB VAL 40 - HN SER 41 4.06 +/- 0.42 94.937% * 99.4499% (0.94 3.06 15.94) = 99.971% kept HG3 PRO 35 - HN SER 41 12.43 +/- 1.95 5.063% * 0.5501% (0.80 0.02 0.02) = 0.029% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 936 (0.74, 8.16, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.724, support = 3.74, residual support = 15.9: * QG2 VAL 40 - HN SER 41 3.50 +/- 0.74 65.744% * 97.6669% (0.73 3.75 15.94) = 99.791% kept QD1 ILE 68 - HN SER 41 8.33 +/- 1.38 7.022% * 0.6619% (0.92 0.02 0.02) = 0.072% HG3 LYS+ 66 - HN SER 41 13.43 +/- 2.84 5.508% * 0.7028% (0.98 0.02 0.02) = 0.060% HG3 LYS+ 44 - HN SER 41 6.54 +/- 1.11 14.922% * 0.2213% (0.31 0.02 0.02) = 0.051% HG LEU 74 - HN SER 41 14.87 +/- 3.10 1.735% * 0.4059% (0.57 0.02 0.02) = 0.011% QG2 ILE 48 - HN SER 41 12.09 +/- 1.58 3.131% * 0.1994% (0.28 0.02 0.02) = 0.010% QG2 ILE 101 - HN SER 41 13.82 +/- 2.73 1.939% * 0.1419% (0.20 0.02 0.02) = 0.004% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.37, 8.16, 114.88 ppm): 10 chemical-shift based assignments, quality = 0.644, support = 1.72, residual support = 3.29: * QG2 THR 39 - HN SER 41 3.75 +/- 0.97 70.500% * 89.3025% (0.65 1.73 3.31) = 99.453% kept HG13 ILE 19 - HN SER 41 10.12 +/- 1.44 7.398% * 1.3348% (0.83 0.02 0.02) = 0.156% kept HG3 ARG+ 22 - HN SER 41 14.27 +/- 3.36 3.828% * 1.3862% (0.87 0.02 0.02) = 0.084% HB3 LYS+ 20 - HN SER 41 12.96 +/- 2.10 3.021% * 1.3862% (0.87 0.02 0.02) = 0.066% QB ALA 91 - HN SER 41 14.45 +/- 2.66 2.290% * 1.5664% (0.98 0.02 0.02) = 0.057% HG2 LYS+ 78 - HN SER 41 18.61 +/- 6.48 2.324% * 1.3348% (0.83 0.02 0.02) = 0.049% HG3 LYS+ 20 - HN SER 41 13.28 +/- 2.37 3.326% * 0.9048% (0.57 0.02 0.02) = 0.048% HB2 LYS+ 20 - HN SER 41 12.83 +/- 2.09 2.941% * 0.9048% (0.57 0.02 0.02) = 0.042% HB2 LEU 17 - HN SER 41 13.63 +/- 3.18 3.505% * 0.4932% (0.31 0.02 0.02) = 0.027% HG3 LYS+ 81 - HN SER 41 21.28 +/- 4.82 0.867% * 1.3862% (0.87 0.02 0.02) = 0.019% Distance limit 5.18 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): 8 chemical-shift based assignments, quality = 0.98, support = 2.73, residual support = 19.4: * O HA ASN 57 - HN ASN 57 2.59 +/- 0.30 83.328% * 99.4262% (0.98 10.0 2.73 19.37) = 99.982% kept HA LYS+ 60 - HN ASN 57 7.47 +/- 1.84 8.769% * 0.0975% (0.96 1.0 0.02 0.02) = 0.010% HA TRP 51 - HN ASN 57 10.29 +/- 2.73 3.466% * 0.0918% (0.90 1.0 0.02 0.02) = 0.004% HA SER 88 - HN ASN 57 21.56 +/- 8.69 1.822% * 0.0985% (0.97 1.0 0.02 0.02) = 0.002% HA2 GLY 26 - HN ASN 57 15.07 +/- 3.47 1.084% * 0.0643% (0.63 1.0 0.02 0.02) = 0.001% HA THR 38 - HN ASN 57 20.17 +/- 4.55 0.424% * 0.0918% (0.90 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 57 22.24 +/- 4.53 0.291% * 0.0992% (0.98 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN ASN 57 15.68 +/- 3.42 0.816% * 0.0307% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 941 (2.11, 8.82, 115.02 ppm): 9 chemical-shift based assignments, quality = 0.99, support = 3.37, residual support = 8.64: * HG3 GLU- 56 - HN ASN 57 4.12 +/- 0.88 55.261% * 93.7035% (0.99 3.39 8.69) = 99.370% kept HB VAL 65 - HN ASN 57 11.98 +/- 3.15 5.405% * 4.0987% (0.68 0.22 0.02) = 0.425% kept HB VAL 87 - HN ASN 57 21.41 +/- 8.85 9.942% * 0.5350% (0.96 0.02 0.02) = 0.102% kept HB3 LEU 43 - HN ASN 57 14.51 +/- 2.75 2.482% * 0.5494% (0.99 0.02 0.02) = 0.026% HB VAL 47 - HN ASN 57 12.44 +/- 3.88 7.813% * 0.1541% (0.28 0.02 0.02) = 0.023% HG3 GLN 102 - HN ASN 57 15.05 +/- 6.44 11.619% * 0.0855% (0.15 0.02 0.02) = 0.019% HB3 GLU- 75 - HN ASN 57 17.05 +/- 4.38 1.496% * 0.5306% (0.95 0.02 0.02) = 0.015% HB2 ASP- 28 - HN ASN 57 15.83 +/- 3.67 3.777% * 0.1541% (0.28 0.02 0.02) = 0.011% HB2 LEU 43 - HN ASN 57 14.41 +/- 2.58 2.205% * 0.1891% (0.34 0.02 0.02) = 0.008% Distance limit 4.52 A violated in 0 structures by 0.08 A, kept. Peak 942 (2.88, 8.82, 115.02 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 3.52, residual support = 19.4: * O HB3 ASN 57 - HN ASN 57 3.46 +/- 0.47 99.265% * 99.9846% (1.00 10.0 3.52 19.37) = 100.000% kept HE3 LYS+ 81 - HN ASN 57 25.14 +/- 5.69 0.735% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 943 (8.23, 8.82, 115.02 ppm): 8 chemical-shift based assignments, quality = 0.893, support = 3.52, residual support = 16.8: * T HN GLY 58 - HN ASN 57 3.08 +/- 0.80 73.971% * 97.1804% (0.89 10.00 3.54 16.85) = 99.624% kept HN SER 49 - HN ASN 57 10.77 +/- 3.66 10.811% * 2.4104% (0.98 1.00 0.45 0.02) = 0.361% kept HN VAL 105 - HN ASN 57 16.18 +/- 8.61 5.584% * 0.0787% (0.72 1.00 0.02 0.02) = 0.006% HN VAL 94 - HN ASN 57 22.09 +/- 5.49 3.323% * 0.0828% (0.76 1.00 0.02 0.02) = 0.004% HN LEU 67 - HN ASN 57 13.01 +/- 2.47 2.505% * 0.0868% (0.80 1.00 0.02 0.02) = 0.003% HN GLU- 45 - HN ASN 57 12.80 +/- 2.51 2.077% * 0.0527% (0.48 1.00 0.02 0.02) = 0.002% HN LYS+ 81 - HN ASN 57 22.28 +/- 5.06 0.402% * 0.0868% (0.80 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ASN 57 18.91 +/- 8.53 1.326% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.96, 8.82, 115.02 ppm): 5 chemical-shift based assignments, quality = 0.796, support = 1.05, residual support = 1.03: * HB3 LYS+ 55 - HN ASN 57 4.48 +/- 0.50 70.911% * 95.1134% (0.80 1.05 1.03) = 99.410% kept HG3 PRO 104 - HN ASN 57 16.05 +/- 8.62 15.383% * 1.2795% (0.56 0.02 0.87) = 0.290% kept HG3 PRO 31 - HN ASN 57 15.71 +/- 4.55 8.266% * 1.8877% (0.83 0.02 0.02) = 0.230% kept HB2 GLU- 75 - HN ASN 57 17.36 +/- 5.00 2.757% * 1.3707% (0.60 0.02 0.02) = 0.056% HB2 LYS+ 108 - HN ASN 57 20.10 +/- 8.84 2.684% * 0.3487% (0.15 0.02 0.02) = 0.014% Distance limit 4.73 A violated in 0 structures by 0.06 A, kept. Peak 946 (2.32, 8.82, 115.02 ppm): 5 chemical-shift based assignments, quality = 0.573, support = 0.952, residual support = 0.663: HG3 GLU- 64 - HN ASN 57 8.53 +/- 4.05 45.659% * 74.3411% (0.64 0.96 0.79) = 83.651% kept HG3 GLU- 50 - HN ASN 57 10.63 +/- 3.45 30.013% * 20.7261% (0.17 0.99 0.02) = 15.330% kept HB2 TYR 83 - HN ASN 57 20.30 +/- 4.48 11.319% * 1.9218% (0.80 0.02 0.02) = 0.536% kept HB3 PRO 86 - HN ASN 57 21.87 +/- 7.33 6.525% * 2.2703% (0.94 0.02 0.02) = 0.365% kept HB2 PRO 86 - HN ASN 57 21.94 +/- 7.76 6.484% * 0.7408% (0.31 0.02 0.02) = 0.118% kept Distance limit 5.50 A violated in 7 structures by 1.65 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 = 0.684, support = 5.74, residual support = 133.4: * HG13 ILE 48 - HN ILE 48 3.45 +/- 0.80 28.763% * 57.7859% (0.98 5.62 133.42) = 53.840% kept QD1 ILE 48 - HN ILE 48 2.97 +/- 1.07 34.614% * 21.0157% (0.34 5.87 133.42) = 23.564% kept HG12 ILE 48 - HN ILE 48 3.10 +/- 0.92 32.967% * 21.1581% (0.34 5.91 133.42) = 22.595% kept HG13 ILE 48 - HZ2 TRP 51 12.22 +/- 2.71 1.032% * 0.0238% (0.11 0.02 0.02) = 0.001% QD1 ILE 48 - HZ2 TRP 51 10.38 +/- 2.38 1.494% * 0.0083% (0.04 0.02 0.02) = 0.000% HG12 ILE 48 - HZ2 TRP 51 12.08 +/- 2.32 1.130% * 0.0083% (0.04 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 949 (1.72, 7.30, 114.60 ppm): 4 chemical-shift based assignments, quality = 0.994, support = 5.92, residual support = 133.0: * O HB ILE 48 - HN ILE 48 2.98 +/- 0.55 74.338% * 97.6628% (1.00 10.0 5.94 133.42) = 99.633% kept HB3 GLU- 50 - HZ2 TRP 51 7.17 +/- 2.27 16.443% * 1.0924% (0.09 1.0 2.52 14.31) = 0.247% kept HB3 GLU- 50 - HN ILE 48 7.40 +/- 0.84 7.124% * 1.2335% (0.76 1.0 0.33 0.02) = 0.121% kept HB ILE 48 - HZ2 TRP 51 12.04 +/- 2.83 2.095% * 0.0113% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 950 (1.46, 7.30, 114.60 ppm): 10 chemical-shift based assignments, quality = 0.653, support = 2.53, residual support = 11.1: HB3 LEU 67 - HN ILE 48 8.54 +/- 3.66 23.536% * 84.0096% (0.73 2.70 12.60) = 86.404% kept QB ALA 70 - HN ILE 48 9.53 +/- 4.25 22.341% * 12.3367% (0.20 1.46 1.50) = 12.045% kept HG3 LYS+ 55 - HZ2 TRP 51 10.65 +/- 3.04 9.406% * 2.4168% (0.03 1.95 3.60) = 0.993% kept HB3 LYS+ 60 - HN ILE 48 9.94 +/- 4.71 14.799% * 0.3841% (0.45 0.02 0.02) = 0.248% kept HG LEU 90 - HN ILE 48 14.65 +/- 4.97 10.126% * 0.4508% (0.53 0.02 0.02) = 0.199% kept HG3 LYS+ 55 - HN ILE 48 10.82 +/- 3.36 9.517% * 0.2137% (0.25 0.02 0.02) = 0.089% HB3 LEU 67 - HZ2 TRP 51 13.26 +/- 2.26 2.830% * 0.0720% (0.08 0.02 0.02) = 0.009% HB3 LYS+ 60 - HZ2 TRP 51 12.85 +/- 3.13 3.763% * 0.0445% (0.05 0.02 0.02) = 0.007% HG LEU 90 - HZ2 TRP 51 22.25 +/- 5.03 1.028% * 0.0522% (0.06 0.02 0.02) = 0.002% QB ALA 70 - HZ2 TRP 51 14.39 +/- 3.61 2.653% * 0.0196% (0.02 0.02 0.02) = 0.002% Distance limit 4.26 A violated in 5 structures by 0.81 A, kept. Peak 951 (8.23, 7.30, 114.60 ppm): 16 chemical-shift based assignments, quality = 0.939, support = 5.85, residual support = 50.6: * HN SER 49 - HN ILE 48 2.71 +/- 0.30 68.829% * 77.8979% (0.94 5.95 51.50) = 97.676% kept HN LEU 67 - HN ILE 48 9.36 +/- 3.45 5.865% * 19.2493% (0.73 1.92 12.60) = 2.057% kept HN GLU- 45 - HN ILE 48 6.02 +/- 0.76 7.791% * 1.7460% (0.57 0.22 0.28) = 0.248% kept HN GLY 58 - HN ILE 48 12.96 +/- 3.78 1.650% * 0.2312% (0.83 0.02 0.02) = 0.007% HN VAL 94 - HN ILE 48 15.32 +/- 3.34 0.734% * 0.2312% (0.83 0.02 0.02) = 0.003% HN GLU- 45 - HZ2 TRP 51 9.98 +/- 3.28 6.921% * 0.0181% (0.07 0.02 0.02) = 0.002% HN VAL 105 - HN ILE 48 17.44 +/- 4.82 0.561% * 0.2216% (0.80 0.02 0.02) = 0.002% HN LYS+ 81 - HN ILE 48 16.11 +/- 3.40 0.491% * 0.2010% (0.73 0.02 0.02) = 0.002% HN SER 49 - HZ2 TRP 51 10.05 +/- 2.02 2.255% * 0.0303% (0.11 0.02 0.02) = 0.001% HN GLY 58 - HZ2 TRP 51 13.71 +/- 2.65 1.005% * 0.0268% (0.10 0.02 0.02) = 0.000% HN LEU 67 - HZ2 TRP 51 13.74 +/- 3.26 1.155% * 0.0233% (0.08 0.02 0.02) = 0.000% HN VAL 105 - HZ2 TRP 51 16.23 +/- 5.81 0.958% * 0.0256% (0.09 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 19.83 +/- 5.25 0.340% * 0.0427% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - HZ2 TRP 51 21.79 +/- 6.13 0.596% * 0.0233% (0.08 0.02 0.02) = 0.000% HN VAL 94 - HZ2 TRP 51 21.56 +/- 2.97 0.185% * 0.0268% (0.10 0.02 0.02) = 0.000% HN THR 106 - HZ2 TRP 51 18.46 +/- 6.07 0.663% * 0.0049% (0.02 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.71, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.971, support = 6.91, residual support = 131.1: * QG2 ILE 48 - HN ILE 48 2.77 +/- 0.74 48.324% * 90.7327% (0.98 7.03 133.42) = 98.135% kept HG LEU 67 - HN ILE 48 9.28 +/- 4.06 11.943% * 5.5186% (0.61 0.69 12.60) = 1.475% kept QD1 ILE 68 - HN ILE 48 8.73 +/- 2.21 7.315% * 1.7451% (0.61 0.22 0.02) = 0.286% kept HG3 LYS+ 66 - HN ILE 48 11.78 +/- 4.63 3.250% * 0.8000% (0.28 0.22 0.02) = 0.058% QG2 ILE 101 - HN ILE 48 11.87 +/- 3.71 2.691% * 0.2432% (0.92 0.02 0.02) = 0.015% HG LEU 74 - HN ILE 48 12.22 +/- 3.58 1.557% * 0.2492% (0.94 0.02 0.02) = 0.009% QG2 VAL 40 - HN ILE 48 11.36 +/- 1.54 1.102% * 0.2200% (0.83 0.02 0.02) = 0.005% HG2 PRO 59 - HN ILE 48 13.48 +/- 3.77 1.191% * 0.1704% (0.65 0.02 0.02) = 0.005% QG2 VAL 40 - HZ2 TRP 51 12.75 +/- 3.96 3.416% * 0.0255% (0.10 0.02 0.02) = 0.002% QD1 ILE 68 - HZ2 TRP 51 11.35 +/- 3.26 4.281% * 0.0185% (0.07 0.02 0.02) = 0.002% QG2 ILE 101 - HZ2 TRP 51 12.43 +/- 4.02 2.747% * 0.0281% (0.11 0.02 0.02) = 0.002% QD1 ILE 19 - HN ILE 48 11.00 +/- 1.53 1.347% * 0.0521% (0.20 0.02 0.02) = 0.002% QG2 ILE 48 - HZ2 TRP 51 10.41 +/- 2.10 2.256% * 0.0299% (0.11 0.02 0.02) = 0.002% QG2 VAL 94 - HN ILE 48 11.26 +/- 2.50 1.511% * 0.0406% (0.15 0.02 0.02) = 0.001% HG12 ILE 19 - HN ILE 48 12.58 +/- 2.03 1.101% * 0.0357% (0.14 0.02 0.02) = 0.001% HG2 PRO 59 - HZ2 TRP 51 15.40 +/- 3.74 1.324% * 0.0197% (0.07 0.02 0.02) = 0.001% HG LEU 67 - HZ2 TRP 51 13.95 +/- 2.81 0.922% * 0.0185% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 17.28 +/- 2.73 0.425% * 0.0288% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 66 - HZ2 TRP 51 15.43 +/- 4.15 0.943% * 0.0085% (0.03 0.02 0.02) = 0.000% QD1 ILE 19 - HZ2 TRP 51 12.78 +/- 2.22 1.143% * 0.0060% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 51 14.54 +/- 2.26 0.753% * 0.0041% (0.02 0.02 0.02) = 0.000% QG2 VAL 94 - HZ2 TRP 51 15.90 +/- 2.50 0.458% * 0.0047% (0.02 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.41, 7.30, 114.60 ppm): 10 chemical-shift based assignments, quality = 0.277, support = 6.28, residual support = 133.1: * O HA ILE 48 - HN ILE 48 2.80 +/- 0.12 76.467% * 94.7665% (0.28 10.0 6.30 133.42) = 99.674% kept HB3 TRP 51 - HZ2 TRP 51 6.20 +/- 0.02 7.161% * 1.6224% (0.07 1.0 1.45 66.80) = 0.160% kept HA VAL 62 - HN ILE 48 12.55 +/- 5.04 3.499% * 3.0142% (0.20 1.0 0.89 6.26) = 0.145% kept HB3 TRP 51 - HN ILE 48 9.57 +/- 2.20 3.929% * 0.1930% (0.57 1.0 0.02 0.02) = 0.010% HB2 SER 69 - HN ILE 48 10.97 +/- 3.27 3.312% * 0.1793% (0.53 1.0 0.02 0.02) = 0.008% HB THR 79 - HN ILE 48 16.71 +/- 4.06 0.641% * 0.1659% (0.49 1.0 0.02 0.02) = 0.001% HA ILE 48 - HZ2 TRP 51 11.98 +/- 3.18 2.305% * 0.0110% (0.03 1.0 0.02 0.02) = 0.000% HB2 SER 69 - HZ2 TRP 51 15.61 +/- 4.36 1.024% * 0.0208% (0.06 1.0 0.02 0.02) = 0.000% HB THR 79 - HZ2 TRP 51 21.97 +/- 6.56 1.032% * 0.0192% (0.06 1.0 0.02 0.02) = 0.000% HA VAL 62 - HZ2 TRP 51 16.84 +/- 4.25 0.631% * 0.0078% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.72 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 = 0.976, support = 5.44, residual support = 19.1: * HB VAL 47 - HN ILE 48 2.77 +/- 0.84 45.869% * 85.1173% (0.99 5.53 19.49) = 97.877% kept HG3 GLU- 56 - HN ILE 48 9.83 +/- 5.02 9.063% * 7.8896% (0.31 1.65 0.84) = 1.793% kept HB2 ASP- 28 - HN ILE 48 11.62 +/- 1.88 1.413% * 4.9088% (0.99 0.32 0.02) = 0.174% kept HB VAL 87 - HN ILE 48 13.00 +/- 7.48 2.895% * 1.0304% (0.49 0.14 0.02) = 0.075% HB3 GLU- 75 - HN ILE 48 12.38 +/- 4.67 6.692% * 0.2469% (0.79 0.02 0.02) = 0.041% HB VAL 47 - HZ2 TRP 51 11.03 +/- 4.26 9.934% * 0.0356% (0.11 0.02 2.85) = 0.009% HG3 GLN 102 - HZ2 TRP 51 13.55 +/- 6.58 10.321% * 0.0323% (0.10 0.02 0.02) = 0.008% HB3 LYS+ 78 - HN ILE 48 14.48 +/- 5.58 1.571% * 0.2010% (0.65 0.02 0.02) = 0.008% HB3 LEU 43 - HN ILE 48 8.65 +/- 1.55 2.785% * 0.0864% (0.28 0.02 0.02) = 0.006% HG3 GLN 102 - HN ILE 48 14.80 +/- 4.11 0.688% * 0.2787% (0.90 0.02 0.02) = 0.005% HG2 PRO 104 - HN ILE 48 17.19 +/- 4.31 1.870% * 0.0421% (0.14 0.02 0.02) = 0.002% HB2 ASP- 28 - HZ2 TRP 51 10.98 +/- 1.93 1.085% * 0.0356% (0.11 0.02 0.02) = 0.001% HB3 LEU 43 - HZ2 TRP 51 11.90 +/- 3.29 1.957% * 0.0100% (0.03 0.02 0.02) = 0.000% HB3 GLU- 75 - HZ2 TRP 51 17.29 +/- 4.38 0.547% * 0.0286% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 78 - HZ2 TRP 51 19.33 +/- 6.29 0.651% * 0.0233% (0.07 0.02 0.02) = 0.000% HG3 GLU- 56 - HZ2 TRP 51 11.26 +/- 2.35 1.103% * 0.0111% (0.04 0.02 0.02) = 0.000% HB VAL 87 - HZ2 TRP 51 19.77 +/- 7.49 0.521% * 0.0175% (0.06 0.02 0.02) = 0.000% HG2 PRO 104 - HZ2 TRP 51 16.57 +/- 5.84 1.036% * 0.0049% (0.02 0.02 0.33) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 955 (3.84, 7.30, 114.60 ppm): 10 chemical-shift based assignments, quality = 0.554, support = 1.71, residual support = 2.67: HB3 SER 88 - HN ILE 48 11.06 +/- 7.68 26.180% * 31.3678% (0.53 1.76 3.90) = 35.302% kept HB3 SER 77 - HN ILE 48 12.94 +/- 7.30 24.506% * 33.0746% (0.49 2.01 2.25) = 34.843% kept HB2 SER 85 - HN ILE 48 10.37 +/- 6.36 20.646% * 30.7321% (0.65 1.40 1.75) = 27.276% kept HD3 PRO 86 - HN ILE 48 11.31 +/- 6.16 13.829% * 4.2559% (0.92 0.14 1.26) = 2.530% kept HA2 GLY 92 - HN ILE 48 16.25 +/- 4.40 1.511% * 0.3293% (0.49 0.02 0.02) = 0.021% HB3 SER 77 - HZ2 TRP 51 18.42 +/- 6.35 6.337% * 0.0381% (0.06 0.02 0.02) = 0.010% HD3 PRO 86 - HZ2 TRP 51 18.55 +/- 6.69 2.588% * 0.0723% (0.11 0.02 0.02) = 0.008% HB2 SER 85 - HZ2 TRP 51 17.86 +/- 6.38 2.460% * 0.0506% (0.07 0.02 0.02) = 0.005% HB3 SER 88 - HZ2 TRP 51 18.58 +/- 6.92 1.596% * 0.0412% (0.06 0.02 0.02) = 0.003% HA2 GLY 92 - HZ2 TRP 51 23.72 +/- 4.12 0.346% * 0.0381% (0.06 0.02 0.02) = 0.001% Reference assignment not found: HA GLU- 45 - HN ILE 48 Distance limit 5.18 A violated in 0 structures by 0.03 A, kept. Peak 956 (0.87, 7.30, 114.60 ppm): 18 chemical-shift based assignments, quality = 0.653, support = 4.76, residual support = 19.4: * QG2 VAL 47 - HN ILE 48 3.48 +/- 0.69 24.343% * 73.5799% (0.87 4.39 19.49) = 68.149% kept QG1 VAL 47 - HN ILE 48 2.89 +/- 0.73 36.955% * 21.8514% (0.20 5.72 19.49) = 30.725% kept QD1 LEU 67 - HN ILE 48 8.30 +/- 3.41 10.184% * 2.0590% (0.15 0.69 12.60) = 0.798% kept QG2 VAL 47 - HZ2 TRP 51 9.64 +/- 3.86 8.118% * 0.8735% (0.10 0.45 2.85) = 0.270% kept QG2 ILE 100 - HN ILE 48 11.70 +/- 2.71 1.279% * 0.3227% (0.83 0.02 0.02) = 0.016% QD1 LEU 90 - HN ILE 48 12.56 +/- 3.90 1.166% * 0.3094% (0.80 0.02 0.02) = 0.014% QG1 VAL 40 - HN ILE 48 11.65 +/- 1.44 0.651% * 0.3567% (0.92 0.02 0.02) = 0.009% QG2 ILE 100 - HZ2 TRP 51 11.31 +/- 2.73 3.485% * 0.0373% (0.10 0.02 0.02) = 0.005% HB ILE 101 - HN ILE 48 14.56 +/- 4.36 0.669% * 0.1588% (0.41 0.02 0.02) = 0.004% QG1 VAL 80 - HN ILE 48 12.82 +/- 2.88 0.437% * 0.2187% (0.57 0.02 0.02) = 0.004% QG1 VAL 47 - HZ2 TRP 51 9.50 +/- 3.64 7.770% * 0.0088% (0.02 0.02 2.85) = 0.003% QG2 VAL 105 - HN ILE 48 15.40 +/- 4.66 0.577% * 0.0860% (0.22 0.02 0.02) = 0.002% QG1 VAL 40 - HZ2 TRP 51 13.13 +/- 3.42 1.074% * 0.0413% (0.11 0.02 0.02) = 0.002% HB ILE 101 - HZ2 TRP 51 14.88 +/- 4.76 0.729% * 0.0184% (0.05 0.02 0.02) = 0.001% QG1 VAL 80 - HZ2 TRP 51 17.69 +/- 4.25 0.429% * 0.0253% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HZ2 TRP 51 14.43 +/- 4.79 0.846% * 0.0100% (0.03 0.02 0.02) = 0.000% QD1 LEU 90 - HZ2 TRP 51 18.72 +/- 4.48 0.233% * 0.0358% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HZ2 TRP 51 11.88 +/- 2.59 1.056% * 0.0069% (0.02 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 957 (8.11, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.36, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 959 (2.42, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (2.89, 7.63, 113.99 ppm): 4 chemical-shift based assignments, quality = 0.585, support = 1.89, residual support = 19.4: * O HB3 ASN 57 - HD21 ASN 57 2.44 +/- 0.36 95.534% * 99.7959% (0.58 10.0 1.89 19.37) = 99.998% kept HE3 LYS+ 60 - HD21 ASN 57 10.60 +/- 2.56 3.724% * 0.0252% (0.14 1.0 0.02 0.02) = 0.001% HB2 HIS+ 98 - HD21 ASN 57 20.88 +/- 4.36 0.567% * 0.0796% (0.44 1.0 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD21 ASN 57 28.32 +/- 5.80 0.175% * 0.0992% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 4.26 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 = 19.4: * O T HD22 ASN 57 - HD21 ASN 57 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.0 10.00 1.00 19.37) = 100.000% kept Distance limit 2.85 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): 5 chemical-shift based assignments, quality = 0.346, support = 1.89, residual support = 19.4: * O HB3 ASN 57 - HD22 ASN 57 3.60 +/- 0.17 92.134% * 99.3682% (0.35 10.0 1.89 19.37) = 99.989% kept HE3 LYS+ 60 - HD22 ASN 57 11.30 +/- 2.66 5.441% * 0.0958% (0.31 1.0 0.02 0.02) = 0.006% HB2 HIS+ 98 - HD22 ASN 57 21.37 +/- 4.56 1.454% * 0.2145% (0.71 1.0 0.02 0.02) = 0.003% HE3 LYS+ 81 - HD22 ASN 57 29.06 +/- 5.74 0.330% * 0.2435% (0.80 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HD22 ASN 57 22.22 +/- 3.92 0.642% * 0.0780% (0.26 1.0 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 965 (7.62, 6.97, 113.99 ppm): 2 chemical-shift based assignments, quality = 0.997, support = 1.0, residual support = 19.4: * O T HD21 ASN 57 - HD22 ASN 57 1.73 +/- 0.00 99.732% * 99.9273% (1.00 10.0 10.00 1.00 19.37) = 100.000% kept HN ASP- 25 - HD22 ASN 57 17.95 +/- 3.30 0.268% * 0.0727% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 966 (6.97, 6.97, 113.99 ppm): 1 diagonal assignment: * HD22 ASN 57 - HD22 ASN 57 (1.00) kept Peak 972 (8.27, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 973 (4.32, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 974 (7.61, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 975 (3.65, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 976 (7.58, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 977 (4.78, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 978 (6.89, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 979 (2.75, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 980 (6.89, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 981 (7.58, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 982 (2.79, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 983 (4.77, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 984 (4.65, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 985 (4.90, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 986 (8.23, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 987 (4.02, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (2.78, 7.64, 112.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 989 (6.87, 7.64, 112.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 990 (7.65, 7.64, 112.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 991 (0.81, 7.64, 112.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 992 (2.79, 7.57, 112.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 993 (6.88, 7.57, 112.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 994 (7.57, 7.57, 112.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 995 (4.68, 7.57, 112.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 996 (7.59, 8.15, 110.39 ppm): 3 chemical-shift based assignments, quality = 0.96, support = 4.17, residual support = 13.0: * T HN LYS+ 78 - HN SER 77 2.83 +/- 0.36 94.687% * 99.9221% (0.96 10.00 4.17 13.03) = 99.998% kept HN VAL 65 - HN SER 77 13.73 +/- 5.62 4.679% * 0.0353% (0.34 1.00 0.02 0.02) = 0.002% HN ASP- 25 - HN SER 77 19.27 +/- 5.09 0.634% * 0.0426% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 997 (8.15, 8.15, 110.39 ppm): 1 diagonal assignment: * HN SER 77 - HN SER 77 (0.96) kept Peak 998 (4.49, 8.15, 110.39 ppm): 9 chemical-shift based assignments, quality = 0.889, support = 1.77, residual support = 2.72: * O HA SER 77 - HN SER 77 2.55 +/- 0.21 65.206% * 62.7714% (0.86 10.0 1.95 3.33) = 80.531% kept O HA ASN 76 - HN SER 77 3.49 +/- 0.09 26.701% * 37.0517% (1.00 10.0 1.00 0.20) = 19.465% kept HA LYS+ 55 - HN SER 77 17.88 +/- 6.65 1.812% * 0.0361% (0.48 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN SER 77 15.65 +/- 7.33 1.404% * 0.0278% (0.37 1.0 0.02 0.02) = 0.001% HB THR 46 - HN SER 77 15.23 +/- 5.33 0.953% * 0.0361% (0.48 1.0 0.02 0.51) = 0.001% HA ILE 101 - HN SER 77 12.81 +/- 5.58 2.050% * 0.0147% (0.20 1.0 0.02 0.02) = 0.001% HA ILE 100 - HN SER 77 14.01 +/- 4.65 1.163% * 0.0165% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 77 16.13 +/- 3.31 0.404% * 0.0253% (0.34 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN SER 77 17.10 +/- 2.57 0.306% * 0.0206% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 999 (2.83, 8.15, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.174, support = 0.02, residual support = 0.02: HE3 LYS+ 32 - HN SER 77 17.16 +/- 4.46 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 4.54 A violated in 20 structures by 12.62 A, eliminated. Peak unassigned. Peak 1000 (3.86, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 1.78, residual support = 3.33: * O HB3 SER 77 - HN SER 77 3.06 +/- 0.58 94.610% * 99.6585% (0.99 10.0 1.78 3.33) = 99.995% kept HB2 SER 85 - HN SER 77 14.03 +/- 3.09 2.097% * 0.1064% (0.94 1.0 0.02 0.02) = 0.002% HD3 PRO 86 - HN SER 77 15.14 +/- 2.79 1.273% * 0.0773% (0.68 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN SER 77 17.67 +/- 2.85 0.856% * 0.1115% (0.99 1.0 0.02 0.02) = 0.001% HD2 PRO 86 - HN SER 77 15.28 +/- 2.69 1.164% * 0.0463% (0.41 1.0 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1001 (4.10, 8.15, 110.39 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 0.02, residual support = 0.126: HA ALA 70 - HN SER 77 13.36 +/- 1.83 22.358% * 28.5048% (0.99 0.02 0.02) = 34.313% kept HA VAL 105 - HN SER 77 17.85 +/- 7.57 18.906% * 24.7808% (0.86 0.02 0.02) = 25.225% kept HA THR 46 - HN SER 77 14.96 +/- 5.58 23.255% * 17.3275% (0.60 0.02 0.51) = 21.695% kept HA LYS+ 63 - HN SER 77 16.88 +/- 6.28 15.521% * 10.7220% (0.37 0.02 0.02) = 8.960% kept HA ARG+ 53 - HN SER 77 19.93 +/- 6.01 11.467% * 7.9430% (0.28 0.02 0.02) = 4.904% kept HB THR 106 - HN SER 77 20.43 +/- 7.39 8.493% * 10.7220% (0.37 0.02 0.02) = 4.903% kept Distance limit 4.87 A violated in 18 structures by 4.80 A, eliminated. Peak unassigned. Peak 1002 (2.38, 8.15, 110.39 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 2.52, residual support = 13.0: * HB2 LYS+ 78 - HN SER 77 4.87 +/- 0.45 85.118% * 99.3638% (0.94 2.52 13.03) = 99.888% kept HB3 ASP- 28 - HN SER 77 15.28 +/- 5.21 14.882% * 0.6362% (0.76 0.02 0.02) = 0.112% kept Distance limit 5.21 A violated in 0 structures by 0.01 A, kept. Peak 1003 (2.17, 8.15, 110.39 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 2.27, residual support = 11.2: * HB3 LYS+ 78 - HN SER 77 5.61 +/- 0.60 23.658% * 82.9420% (0.48 2.61 13.03) = 85.669% kept HB3 GLU- 75 - HN SER 77 4.69 +/- 0.81 37.567% * 7.2176% (0.46 0.24 0.02) = 11.838% kept HB2 ASP- 82 - HN SER 77 9.98 +/- 2.05 6.013% * 5.3946% (0.76 0.11 0.02) = 1.416% kept HB3 PRO 104 - HN SER 77 16.97 +/- 8.75 11.208% * 0.7385% (0.56 0.02 0.02) = 0.361% kept HG2 PRO 104 - HN SER 77 16.21 +/- 7.98 4.474% * 1.2929% (0.99 0.02 0.02) = 0.253% kept HG2 GLN 102 - HN SER 77 14.54 +/- 5.58 5.233% * 1.0446% (0.80 0.02 0.02) = 0.239% kept HG3 GLN 102 - HN SER 77 14.50 +/- 6.14 10.069% * 0.3253% (0.25 0.02 0.02) = 0.143% kept HB VAL 99 - HN SER 77 14.65 +/- 3.31 1.778% * 1.0446% (0.80 0.02 0.02) = 0.081% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1004 (6.64, 7.37, 110.14 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 1.0, residual support = 30.9: * O HE21 GLN 102 - HE22 GLN 102 1.73 +/- 0.00 99.567% * 99.7994% (0.96 10.0 1.00 30.90) = 99.999% kept HE21 GLN 102 - HE ARG+ 53 16.42 +/- 6.51 0.433% * 0.2006% (0.97 1.0 0.02 0.02) = 0.001% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1005 (2.23, 7.37, 110.14 ppm): 18 chemical-shift based assignments, quality = 0.817, support = 0.663, residual support = 5.03: HB3 PRO 52 - HE ARG+ 53 6.89 +/- 2.33 17.913% * 29.7005% (0.90 0.78 6.54) = 46.213% kept HG3 GLU- 75 - HE22 GLN 102 13.87 +/- 6.09 9.998% * 25.8905% (0.99 0.61 0.39) = 22.486% kept HB2 GLU- 50 - HE ARG+ 53 9.84 +/- 3.25 10.632% * 17.0620% (0.57 0.71 1.41) = 15.758% kept HG2 GLU- 56 - HE ARG+ 53 10.14 +/- 2.69 5.443% * 12.6277% (0.90 0.33 0.16) = 5.970% kept HG3 GLU- 54 - HE ARG+ 53 6.54 +/- 2.21 17.757% * 3.3592% (0.14 0.58 32.15) = 5.181% kept HG3 GLU- 18 - HE22 GLN 102 14.71 +/- 5.48 5.724% * 5.5301% (0.64 0.20 0.90) = 2.749% kept HB3 PRO 52 - HE22 GLN 102 15.95 +/- 8.18 8.386% * 0.7616% (0.89 0.02 0.02) = 0.555% kept HG2 GLU- 56 - HE22 GLN 102 14.27 +/- 6.45 8.328% * 0.7616% (0.89 0.02 0.02) = 0.551% kept HB2 GLU- 50 - HE22 GLN 102 13.61 +/- 6.01 4.633% * 0.4808% (0.56 0.02 0.02) = 0.193% kept HG3 GLU- 107 - HE22 GLN 102 13.10 +/- 3.72 3.285% * 0.5151% (0.60 0.02 0.02) = 0.147% kept HG3 GLU- 75 - HE ARG+ 53 19.96 +/- 4.74 0.499% * 0.8516% (1.00 0.02 0.02) = 0.037% HB VAL 80 - HE22 GLN 102 19.05 +/- 5.66 0.775% * 0.4468% (0.52 0.02 0.02) = 0.030% HA1 GLY 58 - HE22 GLN 102 16.37 +/- 6.95 1.648% * 0.1891% (0.22 0.02 0.02) = 0.027% HG3 GLU- 54 - HE22 GLN 102 15.88 +/- 6.65 2.379% * 0.1149% (0.13 0.02 0.02) = 0.024% HG3 GLU- 107 - HE ARG+ 53 21.39 +/- 7.06 0.499% * 0.5176% (0.61 0.02 0.02) = 0.022% HA1 GLY 58 - HE ARG+ 53 13.12 +/- 2.29 1.347% * 0.1900% (0.22 0.02 0.02) = 0.022% HG3 GLU- 18 - HE ARG+ 53 20.99 +/- 4.11 0.447% * 0.5521% (0.65 0.02 0.02) = 0.021% HB VAL 80 - HE ARG+ 53 23.77 +/- 5.67 0.307% * 0.4490% (0.53 0.02 0.02) = 0.012% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1006 (2.08, 7.37, 110.14 ppm): 12 chemical-shift based assignments, quality = 0.548, support = 1.07, residual support = 14.7: O HG3 ARG+ 53 - HE ARG+ 53 3.27 +/- 0.70 61.649% * 67.1359% (0.53 10.0 1.00 15.49) = 94.897% kept HB3 GLU- 75 - HE22 GLN 102 13.18 +/- 5.36 6.989% * 30.3988% (0.98 1.0 2.44 0.39) = 4.872% kept HG3 ARG+ 53 - HE22 GLN 102 14.94 +/- 7.21 6.004% * 1.2219% (0.52 1.0 0.18 0.02) = 0.168% kept HB VAL 65 - HE22 GLN 102 14.68 +/- 4.54 4.902% * 0.1540% (0.60 1.0 0.02 0.02) = 0.017% HB2 LEU 43 - HE22 GLN 102 13.19 +/- 3.69 2.390% * 0.2344% (0.92 1.0 0.02 0.02) = 0.013% HB VAL 65 - HE ARG+ 53 15.12 +/- 4.43 1.954% * 0.1548% (0.61 1.0 0.02 0.02) = 0.007% HB2 LEU 43 - HE ARG+ 53 14.80 +/- 3.45 1.157% * 0.2356% (0.92 1.0 0.02 0.02) = 0.006% HG3 GLU- 56 - HE22 GLN 102 14.36 +/- 6.14 4.727% * 0.0503% (0.20 1.0 0.02 0.02) = 0.005% HG3 GLU- 56 - HE ARG+ 53 10.51 +/- 2.13 4.637% * 0.0505% (0.20 1.0 0.02 0.16) = 0.005% HB3 LEU 43 - HE22 GLN 102 13.69 +/- 4.11 3.569% * 0.0565% (0.22 1.0 0.02 0.02) = 0.005% HB3 GLU- 75 - HE ARG+ 53 19.46 +/- 4.21 0.487% * 0.2506% (0.98 1.0 0.02 0.02) = 0.003% HB3 LEU 43 - HE ARG+ 53 14.83 +/- 3.63 1.533% * 0.0568% (0.22 1.0 0.02 0.02) = 0.002% Distance limit 5.30 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): 4 chemical-shift based assignments, quality = 0.428, support = 1.04, residual support = 1.34: HB3 GLU- 50 - HE ARG+ 53 9.78 +/- 3.08 35.930% * 91.3340% (0.41 1.10 1.41) = 94.980% kept HB ILE 48 - HE ARG+ 53 13.17 +/- 2.92 19.538% * 3.5134% (0.87 0.02 0.02) = 1.987% kept HB ILE 48 - HE22 GLN 102 14.85 +/- 4.30 16.868% * 3.4958% (0.86 0.02 0.02) = 1.707% kept HB3 GLU- 50 - HE22 GLN 102 13.60 +/- 6.08 27.664% * 1.6568% (0.41 0.02 0.02) = 1.327% kept Distance limit 5.50 A violated in 12 structures by 2.47 A, kept. Peak 1009 (8.32, 8.32, 110.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1010 (4.25, 8.32, 110.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1011 (4.78, 8.32, 110.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1012 (3.89, 8.32, 110.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1013 (4.89, 8.32, 110.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 9 chemical-shift based assignments, quality = 0.7, support = 0.02, residual support = 0.02: HA GLU- 18 - HN GLY 92 12.39 +/- 4.97 22.741% * 13.5741% (0.68 0.02 0.02) = 26.276% kept HA ASP- 82 - HN GLY 92 10.99 +/- 4.73 24.377% * 11.1879% (0.56 0.02 0.02) = 23.215% kept HA ALA 42 - HN GLY 92 16.98 +/- 4.13 9.669% * 19.0710% (0.96 0.02 0.02) = 15.696% kept HB3 SER 49 - HN GLY 92 17.13 +/- 4.86 9.131% * 19.5864% (0.99 0.02 0.02) = 15.224% kept HA SER 49 - HN GLY 92 17.54 +/- 4.65 7.860% * 12.7836% (0.64 0.02 0.02) = 8.553% kept HA GLU- 64 - HN GLY 92 19.21 +/- 5.06 9.694% * 6.0993% (0.31 0.02 0.02) = 5.033% kept HA LYS+ 108 - HN GLY 92 26.43 +/- 8.48 9.399% * 3.0491% (0.15 0.02 0.02) = 2.439% kept HA GLU- 54 - HN GLY 92 23.99 +/- 4.84 2.226% * 11.1879% (0.56 0.02 0.02) = 2.120% kept HA PRO 59 - HN GLY 92 20.96 +/- 5.87 4.903% * 3.4608% (0.17 0.02 0.02) = 1.444% kept Distance limit 3.76 A violated in 16 structures by 3.94 A, eliminated. Peak unassigned. Peak 1018 (3.81, 8.47, 109.53 ppm): 3 chemical-shift based assignments, quality = 0.484, support = 2.6, residual support = 10.3: * O HA2 GLY 92 - HN GLY 92 2.60 +/- 0.25 98.482% * 99.5931% (0.48 10.0 2.60 10.27) = 99.997% kept HA GLU- 45 - HN GLY 92 16.32 +/- 4.24 0.825% * 0.2028% (0.99 1.0 0.02 0.02) = 0.002% HB3 SER 41 - HN GLY 92 19.44 +/- 4.08 0.693% * 0.2042% (0.99 1.0 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.96, 8.47, 109.53 ppm): 3 chemical-shift based assignments, quality = 0.369, support = 2.61, residual support = 10.5: * O HA1 GLY 92 - HN GLY 92 2.44 +/- 0.27 87.917% * 70.9629% (0.34 10.0 2.60 10.27) = 95.163% kept HA ALA 93 - HN GLY 92 5.17 +/- 0.21 10.946% * 28.9661% (0.96 1.0 2.89 14.87) = 4.836% kept HB THR 95 - HN GLY 92 10.56 +/- 0.76 1.137% * 0.0710% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 4.40 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 = 14.9: * T HN ALA 93 - HN GLY 92 3.25 +/- 0.24 86.549% * 99.4841% (0.99 10.00 3.25 14.87) = 99.971% kept HN LYS+ 63 - HN GLY 92 19.05 +/- 6.69 6.631% * 0.3030% (0.17 1.00 0.35 0.02) = 0.023% HN VAL 87 - HN GLY 92 10.09 +/- 2.59 5.525% * 0.0685% (0.68 1.00 0.02 0.02) = 0.004% HN THR 46 - HN GLY 92 16.60 +/- 3.40 0.912% * 0.0645% (0.64 1.00 0.02 0.02) = 0.001% HN LYS+ 55 - HN GLY 92 22.21 +/- 4.50 0.382% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1021 (1.36, 8.47, 109.53 ppm): 10 chemical-shift based assignments, quality = 0.959, support = 3.17, residual support = 9.98: * QB ALA 91 - HN GLY 92 2.70 +/- 0.85 79.513% * 96.0761% (0.96 3.17 9.99) = 99.900% kept HB2 LEU 17 - HN GLY 92 11.67 +/- 6.42 7.069% * 0.3557% (0.56 0.02 0.02) = 0.033% QG2 THR 39 - HN GLY 92 14.78 +/- 3.36 5.676% * 0.2358% (0.37 0.02 0.02) = 0.018% HG3 LYS+ 81 - HN GLY 92 14.93 +/- 4.65 1.994% * 0.6270% (0.99 0.02 0.02) = 0.016% HG13 ILE 19 - HN GLY 92 13.51 +/- 1.82 1.354% * 0.6228% (0.99 0.02 0.02) = 0.011% HG3 LYS+ 20 - HN GLY 92 15.02 +/- 2.83 0.974% * 0.5248% (0.83 0.02 0.02) = 0.007% HG2 LYS+ 78 - HN GLY 92 15.94 +/- 3.32 1.204% * 0.3557% (0.56 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN GLY 92 14.60 +/- 3.17 1.003% * 0.3811% (0.60 0.02 0.02) = 0.005% HG3 ARG+ 22 - HN GLY 92 19.52 +/- 3.57 0.339% * 0.6270% (0.99 0.02 0.02) = 0.003% HB2 LYS+ 20 - HN GLY 92 14.62 +/- 2.93 0.874% * 0.1939% (0.31 0.02 0.02) = 0.002% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1022 (8.29, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 3.76, residual support = 9.62: * HN ALA 91 - HN GLY 92 3.08 +/- 0.75 79.806% * 82.9969% (0.92 3.86 9.99) = 96.267% kept HN ASN 89 - HN GLY 92 7.08 +/- 1.38 15.832% * 16.1459% (0.56 1.23 0.02) = 3.715% kept HN ASP- 28 - HN GLY 92 18.47 +/- 4.18 1.426% * 0.4297% (0.92 0.02 0.02) = 0.009% HN VAL 99 - HN GLY 92 15.70 +/- 2.82 1.555% * 0.3557% (0.76 0.02 0.02) = 0.008% HN ASN 76 - HN GLY 92 14.57 +/- 2.79 1.382% * 0.0718% (0.15 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1023 (4.78, 8.47, 109.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1024 (8.16, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1025 (4.69, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1026 (7.58, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1027 (8.12, 8.12, 108.56 ppm): 1 diagonal assignment: * HN GLY 26 - HN GLY 26 (0.94) kept Peak 1028 (4.35, 8.12, 108.56 ppm): 9 chemical-shift based assignments, quality = 0.902, support = 2.88, residual support = 5.75: O HA1 GLY 26 - HN GLY 26 2.64 +/- 0.22 47.140% * 55.3830% (0.99 10.0 2.85 5.75) = 53.711% kept * O HA2 GLY 26 - HN GLY 26 2.58 +/- 0.26 50.623% * 44.4459% (0.80 10.0 2.90 5.75) = 46.288% kept HB THR 61 - HN GLY 26 17.08 +/- 4.67 0.740% * 0.0381% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN GLY 26 16.00 +/- 3.80 0.462% * 0.0208% (0.37 1.0 0.02 0.02) = 0.000% HA THR 38 - HN GLY 26 18.54 +/- 3.62 0.188% * 0.0270% (0.48 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN GLY 26 16.72 +/- 3.36 0.329% * 0.0154% (0.28 1.0 0.02 0.02) = 0.000% HA SER 88 - HN GLY 26 20.20 +/- 5.93 0.222% * 0.0189% (0.34 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLY 26 20.90 +/- 2.65 0.116% * 0.0337% (0.60 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 26 19.88 +/- 4.40 0.181% * 0.0171% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1029 (3.52, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.807, support = 0.02, residual support = 0.02: HA LYS+ 44 - HN GLY 26 10.54 +/- 4.98 44.753% * 66.9484% (0.96 0.02 0.02) = 77.822% kept HB3 SER 69 - HN GLY 26 14.54 +/- 3.59 23.481% * 23.6632% (0.34 0.02 0.02) = 14.432% kept HA1 GLY 30 - HN GLY 26 11.56 +/- 1.73 31.767% * 9.3884% (0.13 0.02 0.02) = 7.746% kept Distance limit 3.99 A violated in 17 structures by 3.63 A, eliminated. Peak unassigned. Peak 1030 (7.60, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.918, support = 3.08, residual support = 8.69: * T HN ASP- 25 - HN GLY 26 2.59 +/- 0.46 98.761% * 99.4191% (0.92 10.00 3.08 8.69) = 99.997% kept T HN LYS+ 78 - HN GLY 26 19.61 +/- 5.21 0.486% * 0.5242% (0.48 10.00 0.02 0.02) = 0.003% HD21 ASN 57 - HN GLY 26 18.16 +/- 3.11 0.754% * 0.0567% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.99, 8.12, 108.56 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 2.61, residual support = 7.56: * HN SER 27 - HN GLY 26 3.78 +/- 0.62 95.154% * 97.4621% (0.28 2.61 7.57) = 99.868% kept HN LEU 43 - HN GLY 26 13.56 +/- 3.12 4.846% * 2.5379% (0.94 0.02 0.02) = 0.132% kept Distance limit 4.33 A violated in 0 structures by 0.02 A, kept. Peak 1032 (4.58, 8.12, 108.56 ppm): 2 chemical-shift based assignments, quality = 0.863, support = 2.53, residual support = 8.69: * O HA ASP- 25 - HN GLY 26 3.14 +/- 0.21 99.241% * 99.9078% (0.86 10.0 2.53 8.69) = 99.999% kept HA LYS+ 72 - HN GLY 26 18.86 +/- 3.04 0.759% * 0.0922% (0.80 1.0 0.02 0.02) = 0.001% Distance limit 5.19 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 = 0.494, support = 1.22, residual support = 0.73: QG2 THR 24 - HN GLY 26 4.47 +/- 0.49 36.418% * 65.9638% (0.56 1.31 0.90) = 75.361% kept HB3 LEU 23 - HN GLY 26 4.65 +/- 0.97 33.543% * 22.0553% (0.25 0.99 0.21) = 23.208% kept HG13 ILE 29 - HN GLY 26 7.47 +/- 1.47 10.380% * 1.2251% (0.68 0.02 0.73) = 0.399% kept HG3 LYS+ 60 - HN GLY 26 14.12 +/- 3.59 6.164% * 1.6871% (0.94 0.02 0.02) = 0.326% kept HD3 LYS+ 60 - HN GLY 26 14.69 +/- 3.91 5.259% * 1.7795% (0.99 0.02 0.02) = 0.294% kept HG LEU 17 - HN GLY 26 16.62 +/- 4.73 3.048% * 1.7481% (0.98 0.02 0.02) = 0.167% kept HD3 LYS+ 81 - HN GLY 26 23.24 +/- 6.38 2.122% * 1.7835% (1.00 0.02 0.02) = 0.119% kept HB ILE 19 - HN GLY 26 15.00 +/- 1.72 1.271% * 1.7212% (0.96 0.02 0.02) = 0.069% HB3 LEU 90 - HN GLY 26 21.11 +/- 4.59 0.912% * 1.4281% (0.80 0.02 0.02) = 0.041% HB3 LYS+ 32 - HN GLY 26 16.13 +/- 2.37 0.882% * 0.6084% (0.34 0.02 0.02) = 0.017% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1034 (4.08, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 0.02, residual support = 0.02: HB2 SER 49 - HN GLY 26 11.47 +/- 3.20 46.926% * 29.7601% (0.68 0.02 0.02) = 54.166% kept HA LYS+ 63 - HN GLY 26 19.23 +/- 4.05 15.656% * 43.2286% (0.99 0.02 0.02) = 26.251% kept HA ALA 70 - HN GLY 26 17.17 +/- 4.10 18.669% * 19.4238% (0.45 0.02 0.02) = 14.065% kept HA VAL 105 - HN GLY 26 19.36 +/- 5.73 18.748% * 7.5875% (0.17 0.02 0.02) = 5.518% kept Distance limit 5.37 A violated in 17 structures by 5.25 A, eliminated. Peak unassigned. Peak 1035 (7.43, 7.43, 108.50 ppm): 1 diagonal assignment: * HN THR 61 - HN THR 61 (0.96) kept Peak 1036 (8.82, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.834, support = 4.56, residual support = 16.8: * T HN LYS+ 60 - HN THR 61 3.32 +/- 0.62 83.437% * 99.7635% (0.83 10.00 4.56 16.82) = 99.976% kept HN ASN 57 - HN THR 61 7.77 +/- 2.01 15.623% * 0.1194% (1.00 1.00 0.02 0.02) = 0.022% HN LYS+ 32 - HN THR 61 17.18 +/- 3.04 0.940% * 0.1171% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 0 structures by 0.04 A, kept. Peak 1037 (1.84, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.952, support = 2.23, residual support = 1.9: HB2 PRO 59 - HN THR 61 4.61 +/- 0.91 36.692% * 30.3847% (0.92 2.19 1.12) = 45.080% kept * HB2 LYS+ 66 - HN THR 61 8.13 +/- 3.23 21.484% * 38.4753% (0.98 2.61 3.50) = 33.424% kept HB3 PRO 59 - HN THR 61 5.73 +/- 0.83 18.390% * 27.3116% (1.00 1.82 1.12) = 20.309% kept HB2 PRO 104 - HN THR 61 16.50 +/- 7.02 8.137% * 3.3458% (0.65 0.34 0.02) = 1.101% kept HB3 LYS+ 72 - HN THR 61 16.88 +/- 4.62 5.225% * 0.2069% (0.69 0.02 0.02) = 0.044% HD3 LYS+ 72 - HN THR 61 17.83 +/- 5.40 8.830% * 0.0930% (0.31 0.02 0.02) = 0.033% HB VAL 73 - HN THR 61 16.21 +/- 4.66 1.243% * 0.1827% (0.61 0.02 0.02) = 0.009% Distance limit 4.41 A violated in 0 structures by 0.17 A, kept. Peak 1038 (1.10, 7.43, 108.50 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 4.23, residual support = 28.4: * QG2 THR 61 - HN THR 61 2.44 +/- 0.63 80.227% * 99.0464% (0.99 4.23 28.38) = 99.938% kept QG2 THR 96 - HN THR 61 15.37 +/- 5.18 15.198% * 0.2675% (0.57 0.02 0.02) = 0.051% QG2 THR 79 - HN THR 61 16.60 +/- 5.46 1.328% * 0.3946% (0.83 0.02 0.02) = 0.007% QG2 THR 95 - HN THR 61 16.36 +/- 4.25 1.493% * 0.1458% (0.31 0.02 0.02) = 0.003% HG3 LYS+ 32 - HN THR 61 18.12 +/- 3.74 1.081% * 0.0729% (0.15 0.02 0.02) = 0.001% QB ALA 33 - HN THR 61 17.21 +/- 2.94 0.672% * 0.0729% (0.15 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1039 (2.02, 7.43, 108.50 ppm): 11 chemical-shift based assignments, quality = 0.739, support = 1.31, residual support = 8.51: * HG2 GLU- 64 - HN THR 61 4.41 +/- 1.03 43.494% * 43.2365% (0.90 0.83 1.59) = 72.878% kept HB VAL 62 - HN THR 61 6.76 +/- 0.31 13.570% * 49.2369% (0.31 2.74 28.37) = 25.893% kept HB3 GLU- 45 - HN THR 61 11.90 +/- 2.98 7.315% * 0.9739% (0.83 0.02 0.02) = 0.276% kept HG2 PRO 86 - HN THR 61 19.03 +/- 6.78 8.388% * 0.7543% (0.65 0.02 0.02) = 0.245% kept HB3 GLU- 75 - HN THR 61 14.31 +/- 6.06 9.462% * 0.4868% (0.42 0.02 0.02) = 0.178% kept HB2 LYS+ 44 - HN THR 61 13.67 +/- 3.52 2.751% * 1.1429% (0.98 0.02 0.02) = 0.122% kept HB VAL 105 - HN THR 61 17.64 +/- 7.26 3.478% * 0.8911% (0.76 0.02 0.02) = 0.120% kept HG3 PRO 86 - HN THR 61 19.08 +/- 6.77 6.265% * 0.3599% (0.31 0.02 0.02) = 0.087% HB2 GLU- 18 - HN THR 61 16.97 +/- 3.44 2.009% * 0.9739% (0.83 0.02 0.02) = 0.076% HB3 PRO 31 - HN THR 61 15.60 +/- 3.10 1.702% * 1.1429% (0.98 0.02 0.02) = 0.075% HB3 GLU- 107 - HN THR 61 20.42 +/- 7.51 1.567% * 0.8009% (0.69 0.02 0.02) = 0.049% Distance limit 4.88 A violated in 0 structures by 0.03 A, kept. Peak 1040 (4.33, 7.43, 108.50 ppm): 5 chemical-shift based assignments, quality = 0.686, support = 5.04, residual support = 28.4: * O HB THR 61 - HN THR 61 3.22 +/- 0.45 86.847% * 99.7477% (0.69 10.0 5.04 28.38) = 99.991% kept HA VAL 94 - HN THR 61 18.82 +/- 5.20 3.786% * 0.1110% (0.76 1.0 0.02 0.02) = 0.005% HA ILE 29 - HN THR 61 14.68 +/- 2.68 2.127% * 0.0764% (0.53 1.0 0.02 0.02) = 0.002% HA PRO 104 - HN THR 61 16.26 +/- 6.66 4.252% * 0.0362% (0.25 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HN THR 61 16.75 +/- 4.16 2.988% * 0.0287% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1041 (4.68, 7.43, 108.50 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 3.24, residual support = 28.4: * O HA THR 61 - HN THR 61 2.91 +/- 0.03 95.102% * 99.7764% (0.98 10.0 3.24 28.38) = 99.997% kept HA ASN 89 - HN THR 61 19.30 +/- 6.29 1.747% * 0.1018% (1.00 1.0 0.02 0.02) = 0.002% HA TYR 83 - HN THR 61 16.94 +/- 4.36 0.964% * 0.0778% (0.76 1.0 0.02 0.02) = 0.001% HA THR 39 - HN THR 61 17.35 +/- 4.98 1.714% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 61 22.53 +/- 5.29 0.474% * 0.0283% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1042 (2.29, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 0.71, residual support = 1.59: HG3 GLU- 64 - HN THR 61 4.43 +/- 1.07 82.574% * 95.1818% (0.80 0.71 1.59) = 99.476% kept HB2 PRO 86 - HN THR 61 19.94 +/- 6.92 8.403% * 3.3244% (1.00 0.02 0.02) = 0.354% kept HB3 PRO 86 - HN THR 61 19.80 +/- 6.48 9.023% * 1.4938% (0.45 0.02 0.02) = 0.171% kept Distance limit 5.24 A violated in 0 structures by 0.02 A, kept. Peak 1043 (1.45, 7.43, 108.50 ppm): 5 chemical-shift based assignments, quality = 0.488, support = 2.64, residual support = 16.6: * HB3 LYS+ 60 - HN THR 61 3.85 +/- 0.78 64.846% * 91.1662% (0.49 2.67 16.82) = 98.830% kept HB3 LEU 67 - HN THR 61 10.45 +/- 2.32 8.083% * 7.4040% (0.69 0.15 0.02) = 1.000% kept HG3 LYS+ 55 - HN THR 61 7.85 +/- 2.62 19.486% * 0.3900% (0.28 0.02 0.34) = 0.127% kept QB ALA 70 - HN THR 61 14.55 +/- 3.53 6.362% * 0.2456% (0.17 0.02 0.02) = 0.026% HG LEU 90 - HN THR 61 20.24 +/- 5.40 1.223% * 0.7941% (0.57 0.02 0.02) = 0.016% Distance limit 4.98 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 = 0.559, support = 1.76, residual support = 4.0: * QD1 ILE 48 - HN THR 61 8.46 +/- 4.93 49.214% * 29.3288% (0.25 2.45 4.00) = 44.961% kept HG13 ILE 48 - HN THR 61 10.64 +/- 5.21 24.647% * 53.8837% (1.00 1.12 4.00) = 41.370% kept HG12 ILE 48 - HN THR 61 10.36 +/- 5.13 26.139% * 16.7875% (0.25 1.40 4.00) = 13.669% kept Distance limit 4.90 A violated in 10 structures by 3.28 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): 4 chemical-shift based assignments, quality = 0.893, support = 3.21, residual support = 11.1: * O HA THR 79 - HN THR 79 2.90 +/- 0.02 63.440% * 70.7989% (1.00 10.0 2.76 6.54) = 81.953% kept O HA LYS+ 78 - HN THR 79 3.57 +/- 0.06 33.979% * 29.1063% (0.41 10.0 5.27 31.79) = 18.045% kept HA LEU 17 - HN THR 79 15.06 +/- 3.80 0.798% * 0.0706% (1.00 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HN THR 79 11.28 +/- 2.28 1.783% * 0.0242% (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 1052 (2.14, 9.03, 108.30 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 4.6, residual support = 31.8: * HB3 LYS+ 78 - HN THR 79 3.56 +/- 0.46 75.113% * 98.0201% (0.90 4.61 31.79) = 99.880% kept HB3 GLU- 75 - HN THR 79 7.81 +/- 1.50 10.668% * 0.3443% (0.73 0.02 0.02) = 0.050% HB VAL 47 - HN THR 79 14.64 +/- 5.28 3.991% * 0.4485% (0.94 0.02 0.02) = 0.024% HG3 GLN 102 - HN THR 79 16.69 +/- 5.97 3.167% * 0.4741% (1.00 0.02 0.02) = 0.020% HB2 ASP- 28 - HN THR 79 17.01 +/- 5.22 2.955% * 0.4485% (0.94 0.02 0.02) = 0.018% HG2 PRO 104 - HN THR 79 18.12 +/- 8.05 3.237% * 0.1463% (0.31 0.02 0.02) = 0.006% HB VAL 87 - HN THR 79 17.70 +/- 2.21 0.870% * 0.1182% (0.25 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1053 (2.36, 9.03, 108.30 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 5.55, residual support = 31.8: * HB2 LYS+ 78 - HN THR 79 2.45 +/- 0.38 99.515% * 98.9615% (0.25 5.55 31.79) = 99.995% kept HG3 GLU- 50 - HN THR 79 17.90 +/- 3.53 0.485% * 1.0385% (0.73 0.02 0.02) = 0.005% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.62, 9.03, 108.30 ppm): 8 chemical-shift based assignments, quality = 0.989, support = 4.3, residual support = 31.8: * HG3 LYS+ 78 - HN THR 79 2.58 +/- 1.11 85.792% * 97.8697% (0.99 4.30 31.79) = 99.943% kept HG12 ILE 101 - HN THR 79 16.21 +/- 5.58 4.223% * 0.3679% (0.80 0.02 0.02) = 0.018% HG LEU 23 - HN THR 79 19.17 +/- 5.08 2.750% * 0.3337% (0.73 0.02 0.02) = 0.011% HB2 LEU 67 - HN THR 79 13.15 +/- 4.34 2.384% * 0.3679% (0.80 0.02 0.02) = 0.010% HB ILE 100 - HN THR 79 15.87 +/- 4.61 1.817% * 0.3679% (0.80 0.02 0.02) = 0.008% HB3 LEU 17 - HN THR 79 15.78 +/- 3.92 1.270% * 0.3337% (0.73 0.02 0.02) = 0.005% HD3 LYS+ 32 - HN THR 79 18.64 +/- 4.53 1.046% * 0.2787% (0.61 0.02 0.02) = 0.003% HB3 LYS+ 32 - HN THR 79 18.48 +/- 4.20 0.718% * 0.0805% (0.17 0.02 0.02) = 0.001% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1055 (7.53, 9.03, 108.30 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 2.34, residual support = 9.53: * T HN ASP- 82 - HN THR 79 4.62 +/- 0.64 100.000% *100.0000% (0.96 10.00 2.34 9.53) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.15 A, kept. Peak 1056 (1.10, 9.03, 108.30 ppm): 4 chemical-shift based assignments, quality = 0.944, support = 4.28, residual support = 6.54: * QG2 THR 79 - HN THR 79 2.90 +/- 0.35 91.212% * 99.1278% (0.94 4.28 6.54) = 99.970% kept QG2 THR 61 - HN THR 79 14.63 +/- 5.68 3.575% * 0.4517% (0.92 0.02 0.02) = 0.018% QG2 THR 95 - HN THR 79 13.96 +/- 3.39 3.720% * 0.2194% (0.45 0.02 0.02) = 0.009% QG2 THR 96 - HN THR 79 15.00 +/- 3.14 1.493% * 0.2012% (0.41 0.02 0.02) = 0.003% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1057 (1.36, 9.03, 108.30 ppm): 10 chemical-shift based assignments, quality = 0.734, support = 5.2, residual support = 30.7: * HG2 LYS+ 78 - HN THR 79 3.06 +/- 0.86 69.964% * 81.7714% (0.73 5.38 31.79) = 95.873% kept HG3 LYS+ 81 - HN THR 79 7.28 +/- 1.25 15.249% * 15.8423% (0.94 0.80 5.26) = 4.048% kept QB ALA 91 - HN THR 79 11.88 +/- 2.47 4.069% * 0.4182% (1.00 0.02 0.02) = 0.029% HG3 ARG+ 22 - HN THR 79 19.22 +/- 4.43 1.868% * 0.3956% (0.94 0.02 0.02) = 0.012% HB3 LYS+ 20 - HN THR 79 15.83 +/- 3.98 1.925% * 0.3196% (0.76 0.02 0.02) = 0.010% QG2 THR 39 - HN THR 79 14.64 +/- 4.52 1.937% * 0.2200% (0.53 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN THR 79 16.17 +/- 3.79 1.306% * 0.2873% (0.69 0.02 0.02) = 0.006% HG13 ILE 19 - HN THR 79 15.47 +/- 1.92 0.862% * 0.3861% (0.92 0.02 0.02) = 0.006% HB2 LYS+ 20 - HN THR 79 15.66 +/- 3.69 1.489% * 0.1875% (0.45 0.02 0.02) = 0.005% HB2 LEU 17 - HN THR 79 16.20 +/- 3.81 1.330% * 0.1719% (0.41 0.02 0.02) = 0.004% Distance limit 5.19 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): 9 chemical-shift based assignments, quality = 0.989, support = 2.11, residual support = 10.4: * O HA1 GLY 58 - HN GLY 58 2.59 +/- 0.27 74.852% * 99.5726% (0.99 10.0 2.11 10.45) = 99.978% kept HG3 GLU- 54 - HN GLY 58 8.97 +/- 2.22 10.758% * 0.0961% (0.95 1.0 0.02 0.02) = 0.014% HB2 GLU- 50 - HN GLY 58 12.51 +/- 2.87 2.833% * 0.0797% (0.79 1.0 0.02 0.02) = 0.003% HB3 PRO 52 - HN GLY 58 9.98 +/- 2.73 3.643% * 0.0446% (0.44 1.0 0.02 0.02) = 0.002% HB3 PRO 104 - HN GLY 58 15.77 +/- 9.70 5.750% * 0.0197% (0.20 1.0 0.02 0.68) = 0.002% HG3 GLU- 107 - HN GLY 58 20.11 +/- 9.13 0.941% * 0.0761% (0.76 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HN GLY 58 21.05 +/- 3.90 0.196% * 0.0723% (0.72 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLY 58 18.20 +/- 5.52 0.550% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLY 58 17.58 +/- 4.92 0.477% * 0.0140% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1062 (2.78, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.481, support = 2.11, residual support = 10.4: O HA2 GLY 58 - HN GLY 58 2.70 +/- 0.24 97.951% * 99.7293% (0.48 10.0 2.11 10.45) = 99.997% kept HB3 ASN 89 - HN GLY 58 22.40 +/- 7.51 1.199% * 0.1938% (0.94 1.0 0.02 0.02) = 0.002% HE3 LYS+ 32 - HN GLY 58 20.81 +/- 5.43 0.850% * 0.0769% (0.37 1.0 0.02 0.02) = 0.001% Reference assignment not found: HA1 GLY 58 - HN GLY 58 Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.38, 8.24, 106.55 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 3.07, residual support = 16.8: * O HA ASN 57 - HN GLY 58 2.97 +/- 0.50 79.812% * 97.4677% (0.99 10.0 3.08 16.85) = 99.775% kept HA LYS+ 60 - HN GLY 58 7.30 +/- 0.96 7.976% * 2.0733% (0.95 1.0 0.44 0.02) = 0.212% kept HA TRP 51 - HN GLY 58 11.75 +/- 3.24 4.811% * 0.0924% (0.94 1.0 0.02 0.02) = 0.006% HA SER 88 - HN GLY 58 22.28 +/- 8.65 2.869% * 0.0958% (0.97 1.0 0.02 0.02) = 0.004% HA2 GLY 26 - HN GLY 58 16.47 +/- 4.22 1.602% * 0.0592% (0.60 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN GLY 58 23.08 +/- 5.42 0.914% * 0.0968% (0.98 1.0 0.02 0.02) = 0.001% HA THR 38 - HN GLY 58 21.12 +/- 5.15 0.782% * 0.0876% (0.89 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN GLY 58 17.06 +/- 4.08 1.234% * 0.0272% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.909, support = 3.51, residual support = 16.7: * T HN ASN 57 - HN GLY 58 3.08 +/- 0.80 79.485% * 95.4636% (0.91 10.00 3.54 16.85) = 98.920% kept HN LYS+ 60 - HN GLY 58 6.16 +/- 1.00 18.697% * 4.4242% (0.60 1.00 1.41 0.02) = 1.078% kept HN LYS+ 32 - HN GLY 58 19.08 +/- 4.78 1.020% * 0.0864% (0.83 1.00 0.02 0.02) = 0.001% HN SER 69 - HN GLY 58 17.25 +/- 3.65 0.799% * 0.0258% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1065 (1.73, 8.24, 106.55 ppm): 5 chemical-shift based assignments, quality = 0.827, support = 0.02, residual support = 0.02: HB3 GLU- 50 - HN GLY 58 12.77 +/- 3.01 32.134% * 40.1433% (0.97 0.02 0.02) = 47.668% kept HB ILE 48 - HN GLY 58 12.95 +/- 4.39 32.738% * 34.2078% (0.83 0.02 0.02) = 41.383% kept HB3 GLU- 18 - HN GLY 58 20.63 +/- 4.22 10.862% * 10.2120% (0.25 0.02 0.02) = 4.099% kept HB VAL 94 - HN GLY 58 21.64 +/- 5.21 11.443% * 9.1178% (0.22 0.02 0.02) = 3.855% kept HB2 ARG+ 84 - HN GLY 58 21.38 +/- 5.15 12.823% * 6.3190% (0.15 0.02 0.02) = 2.994% kept Distance limit 5.19 A violated in 17 structures by 5.07 A, eliminated. Peak unassigned. Peak 1066 (9.49, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.78, support = 0.02, residual support = 0.02: HE1 TRP 51 - HN GLY 58 12.21 +/- 2.44 55.071% * 37.9956% (0.76 0.02 0.02) = 61.195% kept HN ALA 70 - HN GLY 58 18.75 +/- 4.61 20.690% * 49.6072% (0.99 0.02 0.02) = 30.017% kept HN HIS+ 98 - HN GLY 58 18.67 +/- 4.26 24.240% * 12.3972% (0.25 0.02 0.02) = 8.788% kept Distance limit 5.06 A violated in 19 structures by 6.23 A, eliminated. Peak unassigned. Peak 1067 (2.90, 8.24, 106.55 ppm): 5 chemical-shift based assignments, quality = 0.599, support = 3.88, residual support = 16.8: * HB3 ASN 57 - HN GLY 58 3.58 +/- 0.77 70.591% * 98.2567% (0.60 3.89 16.85) = 99.751% kept HE3 LYS+ 60 - HN GLY 58 7.40 +/- 2.11 22.463% * 0.6534% (0.17 0.09 0.02) = 0.211% kept HB2 HIS+ 98 - HN GLY 58 18.26 +/- 4.28 5.103% * 0.4383% (0.52 0.02 0.02) = 0.032% HE3 LYS+ 81 - HN GLY 58 25.33 +/- 5.51 0.453% * 0.5389% (0.64 0.02 0.02) = 0.004% HG3 MET 97 - HN GLY 58 19.07 +/- 3.68 1.390% * 0.1127% (0.13 0.02 0.02) = 0.002% Distance limit 4.96 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): 8 chemical-shift based assignments, quality = 0.422, support = 3.08, residual support = 12.6: * O HA1 GLY 71 - HN GLY 71 2.58 +/- 0.26 61.382% * 78.8768% (0.41 10.0 3.15 13.26) = 94.374% kept HB2 SER 69 - HN GLY 71 4.80 +/- 1.20 21.388% * 11.7634% (0.60 1.0 2.02 1.45) = 4.904% kept HA ILE 48 - HN GLY 71 12.60 +/- 4.58 4.078% * 8.6764% (0.86 1.0 1.04 0.02) = 0.690% kept HA VAL 40 - HN GLY 71 11.06 +/- 3.85 8.138% * 0.1393% (0.72 1.0 0.02 0.02) = 0.022% HD3 PRO 31 - HN GLY 71 9.77 +/- 2.58 3.199% * 0.0720% (0.37 1.0 0.02 0.02) = 0.004% HA VAL 62 - HN GLY 71 17.49 +/- 4.51 0.791% * 0.1815% (0.94 1.0 0.02 0.02) = 0.003% HA VAL 80 - HN GLY 71 12.86 +/- 2.38 0.668% * 0.1664% (0.86 1.0 0.02 0.02) = 0.002% HB THR 79 - HN GLY 71 15.77 +/- 2.53 0.357% * 0.1241% (0.64 1.0 0.02 0.02) = 0.001% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 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): 7 chemical-shift based assignments, quality = 0.863, support = 3.02, residual support = 17.5: * O HA ALA 70 - HN GLY 71 3.30 +/- 0.50 88.403% * 99.6133% (0.86 10.0 3.02 17.54) = 99.992% kept HA THR 46 - HN GLY 71 12.94 +/- 3.31 3.265% * 0.0996% (0.86 1.0 0.02 0.02) = 0.004% HA VAL 105 - HN GLY 71 20.32 +/- 4.75 1.652% * 0.1146% (0.99 1.0 0.02 0.02) = 0.002% HA LYS+ 63 - HN GLY 71 18.28 +/- 4.13 3.477% * 0.0201% (0.17 1.0 0.02 0.02) = 0.001% HB THR 106 - HN GLY 71 22.60 +/- 4.91 0.788% * 0.0743% (0.64 1.0 0.02 0.02) = 0.001% HA ARG+ 53 - HN GLY 71 19.98 +/- 3.49 0.675% * 0.0604% (0.52 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLY 71 19.70 +/- 4.90 1.741% * 0.0177% (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 1074 (0.66, 8.37, 103.40 ppm): 4 chemical-shift based assignments, quality = 0.24, support = 1.59, residual support = 1.68: * QG2 VAL 94 - HN GLY 71 5.13 +/- 1.47 47.547% * 37.1074% (0.25 1.68 1.93) = 55.142% kept QD1 ILE 19 - HN GLY 71 6.68 +/- 2.03 31.333% * 27.2840% (0.20 1.56 1.38) = 26.718% kept HG12 ILE 19 - HN GLY 71 8.10 +/- 2.22 16.772% * 34.2547% (0.28 1.39 1.38) = 17.955% kept QG1 VAL 62 - HN GLY 71 15.19 +/- 3.82 4.348% * 1.3539% (0.76 0.02 0.02) = 0.184% kept Distance limit 4.28 A violated in 2 structures by 0.38 A, kept. Peak 1075 (1.47, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.643, support = 3.94, residual support = 17.5: * QB ALA 70 - HN GLY 71 2.78 +/- 0.58 96.364% * 99.2239% (0.64 3.94 17.54) = 99.970% kept HB3 LEU 67 - HN GLY 71 9.53 +/- 1.75 3.636% * 0.7761% (0.99 0.02 0.02) = 0.030% Distance limit 4.93 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 = 0.957, support = 4.21, residual support = 14.8: * HN LYS+ 72 - HN GLY 71 2.57 +/- 0.72 86.591% * 96.7054% (0.96 4.23 14.84) = 99.475% kept HN LEU 43 - HN GLY 71 9.61 +/- 2.68 13.409% * 3.2946% (0.25 0.56 0.02) = 0.525% kept Distance limit 4.77 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 = 3.62, residual support = 17.5: * HN ALA 70 - HN GLY 71 3.28 +/- 0.76 98.931% * 99.4513% (0.94 3.63 17.54) = 99.994% kept HE1 TRP 51 - HN GLY 71 17.64 +/- 3.31 1.069% * 0.5487% (0.94 0.02 0.02) = 0.006% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.90, 8.37, 103.40 ppm): 5 chemical-shift based assignments, quality = 0.438, support = 1.37, residual support = 1.43: HA SER 69 - HN GLY 71 4.34 +/- 0.82 62.588% * 70.1515% (0.45 1.42 1.45) = 94.472% kept HA ILE 19 - HN GLY 71 8.82 +/- 1.69 11.173% * 18.9939% (0.25 0.69 1.38) = 4.566% kept HA GLN 102 - HN GLY 71 15.35 +/- 2.92 2.117% * 8.5311% (0.60 0.13 0.02) = 0.389% kept HA HIS+ 98 - HN GLY 71 11.58 +/- 3.27 16.004% * 0.9875% (0.45 0.02 0.02) = 0.340% kept HA ALA 33 - HN GLY 71 11.09 +/- 2.65 8.118% * 1.3360% (0.60 0.02 0.02) = 0.233% kept Distance limit 5.50 A violated in 0 structures by 0.01 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): 1 chemical-shift based assignment, quality = 0.151, support = 0.02, residual support = 0.02: HA GLU- 107 - HN THR 24 21.04 +/- 6.20 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.25 A violated in 20 structures by 16.80 A, eliminated. Peak unassigned. Peak 1092 (1.54, 9.36, 115.05 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 2.88, residual support = 7.0: QG2 THR 24 - HN THR 24 2.88 +/- 0.70 44.878% * 52.2252% (0.82 3.28 8.69) = 52.392% kept * HB3 LEU 23 - HN THR 24 2.93 +/- 0.92 45.727% * 46.5370% (0.98 2.44 5.14) = 47.569% kept HG13 ILE 29 - HN THR 24 7.31 +/- 1.33 4.253% * 0.2768% (0.71 0.02 0.02) = 0.026% HD3 LYS+ 60 - HN THR 24 14.31 +/- 3.63 1.448% * 0.0849% (0.22 0.02 0.02) = 0.003% HG LEU 43 - HN THR 24 12.75 +/- 3.05 1.051% * 0.1060% (0.27 0.02 0.02) = 0.002% QG2 VAL 80 - HN THR 24 18.44 +/- 4.02 0.328% * 0.3184% (0.82 0.02 0.02) = 0.002% HD3 LYS+ 81 - HN THR 24 23.08 +/- 6.78 1.081% * 0.0950% (0.24 0.02 0.02) = 0.002% HB3 LEU 90 - HN THR 24 21.02 +/- 4.27 0.172% * 0.2312% (0.59 0.02 0.02) = 0.001% HG LEU 17 - HN THR 24 16.85 +/- 5.03 0.593% * 0.0668% (0.17 0.02 0.02) = 0.001% HB ILE 19 - HN THR 24 15.07 +/- 1.43 0.469% * 0.0588% (0.15 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.72, 9.36, 115.05 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 1.34, residual support = 0.799: HB3 GLU- 50 - HN THR 24 7.36 +/- 3.04 67.495% * 51.0062% (0.48 1.59 1.04) = 68.372% kept HB ILE 48 - HN THR 24 12.37 +/- 3.39 32.505% * 48.9938% (0.90 0.80 0.28) = 31.628% kept Distance limit 4.49 A violated in 13 structures by 2.14 A, kept. Peak 1094 (4.09, 9.36, 115.05 ppm): 5 chemical-shift based assignments, quality = 0.509, support = 0.02, residual support = 0.02: HB2 SER 49 - HN THR 24 11.05 +/- 2.73 30.507% * 13.0515% (0.33 0.02 0.02) = 25.705% kept HA ALA 70 - HN THR 24 16.88 +/- 4.49 11.854% * 30.6379% (0.78 0.02 0.02) = 23.446% kept HA THR 46 - HN THR 24 10.09 +/- 2.62 37.253% * 8.5185% (0.22 0.02 0.02) = 20.487% kept HA LYS+ 63 - HN THR 24 19.15 +/- 4.04 8.946% * 30.6379% (0.78 0.02 0.02) = 17.694% kept HA VAL 105 - HN THR 24 19.05 +/- 5.29 11.439% * 17.1541% (0.44 0.02 0.02) = 12.668% kept Distance limit 4.86 A violated in 15 structures by 3.68 A, eliminated. Peak unassigned. Peak 1095 (1.91, 9.36, 115.05 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 3.96, residual support = 5.12: * HB2 LEU 23 - HN THR 24 2.97 +/- 0.84 82.572% * 93.6297% (0.93 3.97 5.14) = 99.671% kept HB ILE 29 - HN THR 24 8.54 +/- 1.41 5.359% * 3.8465% (0.71 0.21 0.02) = 0.266% kept HB3 GLU- 54 - HN THR 24 11.17 +/- 3.52 4.364% * 0.4323% (0.85 0.02 0.02) = 0.024% HB3 GLU- 56 - HN THR 24 13.25 +/- 2.73 2.257% * 0.4810% (0.95 0.02 0.02) = 0.014% HB3 GLN 102 - HN THR 24 14.76 +/- 5.36 2.319% * 0.4470% (0.88 0.02 0.02) = 0.013% HD3 LYS+ 63 - HN THR 24 19.12 +/- 5.32 0.960% * 0.4940% (0.97 0.02 0.02) = 0.006% HB3 PRO 35 - HN THR 24 21.58 +/- 3.22 0.449% * 0.4323% (0.85 0.02 0.02) = 0.003% HB2 GLU- 75 - HN THR 24 17.72 +/- 4.45 1.089% * 0.0986% (0.19 0.02 0.02) = 0.001% HG2 GLU- 18 - HN THR 24 17.95 +/- 2.32 0.631% * 0.1386% (0.27 0.02 0.02) = 0.001% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.42, 9.36, 115.05 ppm): 4 chemical-shift based assignments, quality = 0.772, support = 2.44, residual support = 8.69: * O HB THR 24 - HN THR 24 2.65 +/- 0.59 54.859% * 50.8216% (0.82 10.0 1.80 8.69) = 56.039% kept O HA THR 24 - HN THR 24 2.81 +/- 0.07 44.542% * 49.1025% (0.71 10.0 3.27 8.69) = 43.961% kept HA LYS+ 66 - HN THR 24 15.76 +/- 2.63 0.288% * 0.0640% (0.93 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN THR 24 15.99 +/- 2.66 0.311% * 0.0118% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1098 (4.27, 8.43, 123.78 ppm): 13 chemical-shift based assignments, quality = 0.987, support = 2.21, residual support = 6.51: * O HA PRO 52 - HN ARG+ 53 2.70 +/- 0.40 72.391% * 95.3432% (0.99 10.0 2.21 6.54) = 99.533% kept HA GLU- 56 - HN ARG+ 53 7.61 +/- 1.93 13.441% * 1.2996% (0.52 1.0 0.52 0.16) = 0.252% kept HD3 PRO 59 - HN ARG+ 53 10.10 +/- 2.22 5.285% * 2.7400% (0.99 1.0 0.57 0.02) = 0.209% kept HA VAL 65 - HN ARG+ 53 13.22 +/- 3.08 1.422% * 0.0945% (0.98 1.0 0.02 0.02) = 0.002% HA THR 106 - HN ARG+ 53 18.96 +/- 6.91 1.008% * 0.0655% (0.68 1.0 0.02 0.02) = 0.001% HA SER 85 - HN ARG+ 53 18.80 +/- 5.41 0.473% * 0.0953% (0.99 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN ARG+ 53 18.51 +/- 3.76 0.526% * 0.0729% (0.76 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN ARG+ 53 11.33 +/- 1.76 2.139% * 0.0167% (0.17 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN ARG+ 53 19.51 +/- 4.36 0.369% * 0.0935% (0.97 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN ARG+ 53 16.12 +/- 6.80 1.952% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN ARG+ 53 22.34 +/- 4.11 0.206% * 0.0951% (0.99 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 53 21.34 +/- 4.11 0.274% * 0.0502% (0.52 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ARG+ 53 20.86 +/- 7.22 0.514% * 0.0189% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.90, 8.43, 123.78 ppm): 8 chemical-shift based assignments, quality = 0.74, support = 2.28, residual support = 26.9: * HB3 GLU- 54 - HN ARG+ 53 5.16 +/- 0.58 32.454% * 75.6436% (0.79 2.61 32.15) = 83.726% kept HD3 LYS+ 63 - HN ARG+ 53 13.41 +/- 6.15 19.078% * 14.3289% (0.56 0.70 0.02) = 9.323% kept HB3 GLU- 56 - HN ARG+ 53 7.02 +/- 2.87 28.321% * 6.3979% (0.34 0.52 0.16) = 6.180% kept HB3 GLN 102 - HN ARG+ 53 14.73 +/- 6.38 8.664% * 2.2521% (0.76 0.08 0.02) = 0.666% kept HB2 LEU 23 - HN ARG+ 53 8.89 +/- 1.84 9.328% * 0.2234% (0.30 0.02 0.02) = 0.071% HG2 GLU- 18 - HN ARG+ 53 19.63 +/- 3.50 1.060% * 0.6683% (0.91 0.02 0.02) = 0.024% HB3 ARG+ 84 - HN ARG+ 53 20.07 +/- 4.88 0.765% * 0.3246% (0.44 0.02 0.02) = 0.008% HB3 PRO 35 - HN ARG+ 53 24.28 +/- 3.05 0.330% * 0.1612% (0.22 0.02 0.02) = 0.002% Distance limit 4.08 A violated in 0 structures by 0.28 A, kept. Peak 1100 (4.12, 8.43, 123.78 ppm): 8 chemical-shift based assignments, quality = 0.953, support = 4.11, residual support = 15.5: * O HA ARG+ 53 - HN ARG+ 53 2.87 +/- 0.02 86.149% * 97.1864% (0.95 10.0 4.11 15.49) = 99.878% kept HD2 PRO 59 - HN ARG+ 53 10.92 +/- 2.25 3.842% * 2.5104% (0.86 1.0 0.57 0.02) = 0.115% kept HA THR 46 - HN ARG+ 53 9.06 +/- 2.77 6.154% * 0.0692% (0.68 1.0 0.02 0.02) = 0.005% HB THR 106 - HN ARG+ 53 20.33 +/- 6.73 0.695% * 0.0903% (0.89 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN ARG+ 53 18.26 +/- 6.52 1.212% * 0.0414% (0.41 1.0 0.02 0.02) = 0.001% HA2 GLY 71 - HN ARG+ 53 20.03 +/- 4.21 0.459% * 0.0692% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN ARG+ 53 18.68 +/- 4.52 0.794% * 0.0155% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN ARG+ 53 20.39 +/- 7.69 0.695% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1101 (4.50, 8.43, 123.78 ppm): 5 chemical-shift based assignments, quality = 0.977, support = 0.619, residual support = 3.86: HA LYS+ 55 - HN ARG+ 53 5.96 +/- 0.73 52.321% * 91.9967% (0.98 0.63 3.95) = 97.540% kept HB THR 46 - HN ARG+ 53 9.39 +/- 3.40 29.911% * 2.9021% (0.98 0.02 0.02) = 1.759% kept HA SER 77 - HN ARG+ 53 19.47 +/- 6.62 10.091% * 2.5398% (0.86 0.02 0.02) = 0.519% kept HA LYS+ 78 - HN ARG+ 53 20.82 +/- 6.18 4.998% * 0.9037% (0.30 0.02 0.02) = 0.092% HA ASN 76 - HN ARG+ 53 20.61 +/- 4.36 2.679% * 1.6577% (0.56 0.02 0.02) = 0.090% Distance limit 5.36 A violated in 0 structures by 0.29 A, kept. Peak 1102 (3.47, 8.82, 121.40 ppm): 6 chemical-shift based assignments, quality = 0.788, support = 3.36, residual support = 8.14: * HD3 PRO 31 - HN LYS+ 32 5.22 +/- 0.58 29.573% * 66.2403% (0.94 3.35 10.20) = 71.597% kept HA1 GLY 30 - HN LYS+ 32 5.83 +/- 0.84 23.551% * 30.8755% (0.41 3.59 3.15) = 26.577% kept HB3 SER 69 - HN LYS+ 32 8.01 +/- 3.07 20.607% * 2.0243% (0.17 0.55 0.38) = 1.525% kept HA1 GLY 71 - HN LYS+ 32 9.69 +/- 3.06 10.776% * 0.3860% (0.92 0.02 0.02) = 0.152% kept HA VAL 40 - HN LYS+ 32 9.66 +/- 2.59 13.947% * 0.2705% (0.64 0.02 0.02) = 0.138% kept HA VAL 80 - HN LYS+ 32 17.21 +/- 3.87 1.546% * 0.2035% (0.48 0.02 0.02) = 0.012% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1103 (1.48, 9.49, 134.56 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 2.11, residual support = 12.4: * O QB ALA 70 - HN ALA 70 2.65 +/- 0.39 84.463% * 99.8394% (1.00 10.0 2.11 12.43) = 99.993% kept HB2 LYS+ 72 - HN ALA 70 6.92 +/- 1.32 7.112% * 0.0341% (0.34 1.0 0.02 1.63) = 0.003% HB3 LEU 67 - HN ALA 70 8.66 +/- 0.89 3.260% * 0.0567% (0.57 1.0 0.02 0.02) = 0.002% HG3 LYS+ 72 - HN ALA 70 7.74 +/- 1.17 4.906% * 0.0250% (0.25 1.0 0.02 1.63) = 0.001% HD3 LYS+ 108 - HN ALA 70 23.24 +/- 4.84 0.259% * 0.0449% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1104 (7.97, 7.97, 120.59 ppm): 1 diagonal assignment: * HN LEU 43 - HN LEU 43 (0.71) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 95.4: * O HA LEU 74 - HN LEU 74 2.84 +/- 0.11 79.931% * 99.8445% (1.00 10.0 6.44 95.43) = 99.985% kept HA THR 96 - HN LEU 74 10.73 +/- 3.00 17.711% * 0.0565% (0.57 1.0 0.02 0.02) = 0.013% HB THR 96 - HN LEU 74 11.43 +/- 2.94 2.359% * 0.0990% (0.99 1.0 0.02 0.02) = 0.003% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1107 (1.17, 8.45, 129.16 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.69, residual support = 94.4: * O HB2 LEU 74 - HN LEU 74 3.20 +/- 0.50 74.541% * 93.8556% (1.00 10.0 5.74 95.43) = 98.802% kept HB ILE 68 - HN LEU 74 7.64 +/- 2.73 14.770% * 5.4005% (0.61 1.0 1.90 12.25) = 1.126% kept HB3 LYS+ 66 - HN LEU 74 10.00 +/- 4.13 8.365% * 0.5837% (1.00 1.0 0.12 0.02) = 0.069% QG2 THR 106 - HN LEU 74 17.61 +/- 4.50 1.326% * 0.0920% (0.98 1.0 0.02 0.02) = 0.002% HG3 PRO 59 - HN LEU 74 16.73 +/- 4.59 0.998% * 0.0682% (0.73 1.0 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1108 (1.26, 8.45, 129.16 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 4.45, residual support = 95.4: * O HB3 LEU 74 - HN LEU 74 3.51 +/- 0.46 82.316% * 99.5866% (0.41 10.0 4.45 95.43) = 99.957% kept HG2 LYS+ 32 - HN LEU 74 12.61 +/- 3.25 12.766% * 0.2291% (0.95 1.0 0.02 1.02) = 0.036% HG2 LYS+ 81 - HN LEU 74 12.16 +/- 1.59 3.536% * 0.1469% (0.61 1.0 0.02 0.02) = 0.006% HB2 LYS+ 55 - HN LEU 74 16.61 +/- 3.84 1.381% * 0.0374% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1109 (-0.06, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.99, residual support = 95.4: * QD1 LEU 74 - HN LEU 74 2.61 +/- 0.93 100.000% *100.0000% (1.00 5.99 95.43) = 100.000% kept Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1110 (2.52, 8.26, 122.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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 = 1.82, residual support = 66.8: * O HZ2 TRP 51 - HE1 TRP 51 2.85 +/- 0.00 76.469% * 98.9841% (0.45 10.0 1.82 66.80) = 99.937% kept HN VAL 47 - HE1 TRP 51 9.35 +/- 3.18 17.307% * 0.2293% (0.95 1.0 0.02 2.85) = 0.052% HN ILE 48 - HE1 TRP 51 10.13 +/- 2.64 3.462% * 0.1180% (0.49 1.0 0.02 0.02) = 0.005% QD PHE 34 - HE1 TRP 51 15.09 +/- 2.16 0.632% * 0.2174% (0.90 1.0 0.02 0.02) = 0.002% HN ARG+ 84 - HE1 TRP 51 19.05 +/- 4.37 0.485% * 0.2339% (0.97 1.0 0.02 0.02) = 0.001% QE PHE 34 - HE1 TRP 51 13.95 +/- 2.36 0.916% * 0.1087% (0.45 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HE1 TRP 51 15.41 +/- 2.91 0.729% * 0.1087% (0.45 1.0 0.02 0.02) = 0.001% Distance limit 4.50 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 = 2.01, residual support = 66.8: * O HD1 TRP 51 - HE1 TRP 51 2.64 +/- 0.00 100.000% *100.0000% (0.57 10.0 2.01 66.80) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.80, 9.50, 128.89 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 0.02, residual support = 0.02: HA2 GLY 58 - HE1 TRP 51 13.91 +/- 2.53 43.961% * 35.7808% (0.97 0.02 0.02) = 46.534% kept HE3 LYS+ 32 - HE1 TRP 51 17.00 +/- 3.92 31.474% * 33.2508% (0.90 0.02 0.02) = 30.960% kept HB3 ASN 89 - HE1 TRP 51 20.48 +/- 6.19 24.565% * 30.9684% (0.84 0.02 0.02) = 22.506% kept Distance limit 5.50 A violated in 20 structures by 6.69 A, eliminated. Peak unassigned. Peak 1115 (2.22, 9.50, 128.89 ppm): 9 chemical-shift based assignments, quality = 0.846, support = 1.44, residual support = 12.8: HB2 GLU- 50 - HE1 TRP 51 6.87 +/- 2.23 27.109% * 51.2388% (0.92 1.79 14.31) = 60.412% kept HB3 PRO 52 - HE1 TRP 51 7.83 +/- 1.85 19.300% * 25.4187% (0.98 0.84 19.02) = 21.336% kept HG3 GLU- 54 - HE1 TRP 51 7.82 +/- 3.07 25.154% * 13.9924% (0.41 1.10 0.53) = 15.308% kept HG2 GLU- 56 - HE1 TRP 51 9.62 +/- 1.96 7.949% * 7.1781% (0.53 0.44 0.02) = 2.482% kept HG3 GLU- 107 - HE1 TRP 51 19.16 +/- 7.36 13.185% * 0.5853% (0.95 0.02 0.02) = 0.336% kept HA1 GLY 58 - HE1 TRP 51 13.54 +/- 2.60 3.769% * 0.3503% (0.57 0.02 0.02) = 0.057% HG3 GLU- 18 - HE1 TRP 51 18.82 +/- 3.02 1.436% * 0.5971% (0.97 0.02 0.02) = 0.037% HG3 GLU- 75 - HE1 TRP 51 17.91 +/- 5.16 1.209% * 0.5168% (0.84 0.02 0.02) = 0.027% HB VAL 80 - HE1 TRP 51 22.06 +/- 5.07 0.888% * 0.1225% (0.20 0.02 0.02) = 0.005% Distance limit 5.10 A violated in 0 structures by 0.06 A, kept. Peak 1116 (1.91, 9.50, 128.89 ppm): 9 chemical-shift based assignments, quality = 0.914, support = 0.708, residual support = 12.3: HB3 GLU- 54 - HE1 TRP 51 7.00 +/- 2.45 25.675% * 29.2821% (0.87 0.88 0.53) = 39.797% kept HB2 LEU 23 - HE1 TRP 51 5.86 +/- 1.73 28.946% * 23.7228% (0.95 0.66 32.74) = 36.350% kept HD3 LYS+ 63 - HE1 TRP 51 15.86 +/- 6.04 11.816% * 22.3980% (0.99 0.59 0.29) = 14.010% kept HB3 GLU- 56 - HE1 TRP 51 9.59 +/- 1.91 6.791% * 16.2456% (0.97 0.44 0.02) = 5.840% kept HB ILE 29 - HE1 TRP 51 9.37 +/- 2.25 9.865% * 6.6412% (0.73 0.24 5.62) = 3.468% kept HB3 GLN 102 - HE1 TRP 51 13.61 +/- 6.52 13.680% * 0.6847% (0.90 0.02 0.02) = 0.496% kept HB2 GLU- 75 - HE1 TRP 51 17.66 +/- 5.32 1.981% * 0.1511% (0.20 0.02 0.02) = 0.016% HB3 PRO 35 - HE1 TRP 51 22.98 +/- 2.64 0.399% * 0.6622% (0.87 0.02 0.02) = 0.014% HG2 GLU- 18 - HE1 TRP 51 18.55 +/- 3.23 0.846% * 0.2123% (0.28 0.02 0.02) = 0.010% Distance limit 4.80 A violated in 0 structures by 0.18 A, kept. Peak 1117 (1.75, 9.50, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 1.93, residual support = 8.32: HB3 GLU- 50 - HE1 TRP 51 6.50 +/- 2.09 37.453% * 60.0186% (0.41 2.39 14.31) = 51.390% kept * HB3 ARG+ 53 - HE1 TRP 51 4.71 +/- 2.44 58.208% * 36.4417% (0.41 1.45 1.98) = 48.494% kept HB3 GLU- 18 - HE1 TRP 51 18.21 +/- 3.32 1.925% * 1.2121% (0.99 0.02 0.02) = 0.053% HB2 ARG+ 84 - HE1 TRP 51 19.48 +/- 4.85 1.671% * 1.1289% (0.92 0.02 0.02) = 0.043% HB VAL 94 - HE1 TRP 51 20.61 +/- 3.20 0.743% * 1.1987% (0.98 0.02 0.02) = 0.020% Distance limit 4.64 A violated in 0 structures by 0.07 A, kept. Peak 1118 (1.43, 9.50, 128.89 ppm): 8 chemical-shift based assignments, quality = 0.957, support = 0.853, residual support = 2.76: HG3 LYS+ 55 - HE1 TRP 51 9.28 +/- 2.72 29.408% * 68.3079% (1.00 0.99 3.60) = 75.180% kept HD3 LYS+ 44 - HE1 TRP 51 11.42 +/- 5.15 23.357% * 26.4755% (0.84 0.46 0.24) = 23.143% kept HB3 LYS+ 60 - HE1 TRP 51 11.56 +/- 3.05 14.851% * 1.2709% (0.92 0.02 0.02) = 0.706% kept HG3 LYS+ 108 - HE1 TRP 51 19.69 +/- 8.02 12.313% * 1.1499% (0.84 0.02 0.02) = 0.530% kept QB ALA 42 - HE1 TRP 51 12.05 +/- 2.21 9.993% * 0.4696% (0.34 0.02 0.02) = 0.176% kept QG2 THR 38 - HE1 TRP 51 14.88 +/- 2.32 4.745% * 0.5660% (0.41 0.02 0.02) = 0.101% kept HG LEU 90 - HE1 TRP 51 22.25 +/- 4.79 2.178% * 1.1942% (0.87 0.02 0.02) = 0.097% QB ALA 37 - HE1 TRP 51 17.96 +/- 2.82 3.155% * 0.5660% (0.41 0.02 0.02) = 0.067% Distance limit 5.31 A violated in 11 structures by 1.61 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): 5 chemical-shift based assignments, quality = 0.995, support = 5.62, residual support = 74.4: * O HA ILE 29 - HN ILE 29 2.87 +/- 0.05 95.285% * 99.8271% (1.00 10.0 5.62 74.43) = 99.998% kept HA LEU 90 - HN ILE 29 15.31 +/- 4.42 1.794% * 0.0410% (0.41 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN ILE 29 16.46 +/- 3.16 0.790% * 0.0866% (0.86 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN ILE 29 14.71 +/- 3.26 1.442% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ILE 29 18.79 +/- 4.05 0.689% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1121 (5.96, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 4.53, residual support = 31.8: * O HA ASP- 28 - HN ILE 29 2.41 +/- 0.15 100.000% *100.0000% (0.28 10.0 4.53 31.81) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1124 (0.83, 9.30, 121.49 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 5.04, residual support = 70.8: * QD1 ILE 29 - HN ILE 29 3.17 +/- 0.77 55.734% * 85.4603% (1.00 5.24 74.43) = 94.605% kept QD2 LEU 17 - HN ILE 29 9.00 +/- 3.70 19.416% * 13.5740% (0.57 1.47 7.22) = 5.235% kept QD2 LEU 67 - HN ILE 29 8.26 +/- 2.20 14.548% * 0.4246% (0.22 0.12 0.02) = 0.123% kept QG1 VAL 94 - HN ILE 29 11.39 +/- 2.84 3.846% * 0.2610% (0.80 0.02 0.02) = 0.020% HB ILE 101 - HN ILE 29 12.63 +/- 3.32 4.178% * 0.1340% (0.41 0.02 0.02) = 0.011% QD2 LEU 90 - HN ILE 29 14.46 +/- 4.15 2.278% * 0.1461% (0.45 0.02 0.02) = 0.007% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 9.30, 121.49 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 5.86, residual support = 73.6: * O HB ILE 29 - HN ILE 29 2.97 +/- 0.51 60.489% * 92.3714% (1.00 10.0 5.92 74.43) = 98.647% kept HB2 LEU 23 - HN ILE 29 6.94 +/- 1.71 10.485% * 7.1915% (0.90 1.0 1.74 10.96) = 1.331% kept HG3 PRO 31 - HN ILE 29 6.01 +/- 1.69 14.703% * 0.0347% (0.37 1.0 0.02 0.20) = 0.009% HB2 GLU- 75 - HN ILE 29 13.81 +/- 4.45 5.457% * 0.0560% (0.61 1.0 0.02 0.02) = 0.005% HB3 GLN 102 - HN ILE 29 12.63 +/- 4.05 3.797% * 0.0414% (0.45 1.0 0.02 0.02) = 0.003% HB3 GLU- 56 - HN ILE 29 13.91 +/- 3.20 1.124% * 0.0801% (0.87 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN ILE 29 12.30 +/- 3.10 2.028% * 0.0380% (0.41 1.0 0.02 0.20) = 0.001% HB3 PRO 35 - HN ILE 29 17.02 +/- 2.42 0.480% * 0.0891% (0.96 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN ILE 29 13.76 +/- 3.15 1.022% * 0.0380% (0.41 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN ILE 29 17.58 +/- 3.36 0.415% * 0.0598% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1127 (6.64, 6.64, 110.14 ppm): 1 diagonal assignment: * HE21 GLN 102 - HE21 GLN 102 (0.98) kept Peak 1129 (8.28, 8.28, 120.11 ppm): 1 diagonal assignment: * HN ASN 89 - HN ASN 89 (0.89) kept Peak 1130 (4.68, 8.28, 120.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.22, residual support = 6.62: * O HA ASN 89 - HN ASN 89 2.66 +/- 0.25 93.809% * 99.7790% (0.97 10.0 2.22 6.62) = 99.996% kept HA THR 61 - HN ASN 89 18.23 +/- 6.75 1.814% * 0.0965% (0.93 1.0 0.02 0.02) = 0.002% HA TYR 83 - HN ASN 89 10.52 +/- 1.94 1.950% * 0.0801% (0.77 1.0 0.02 0.02) = 0.002% HA ASP- 36 - HN ASN 89 19.88 +/- 5.31 1.536% * 0.0309% (0.30 1.0 0.02 0.02) = 0.001% HA THR 39 - HN ASN 89 17.86 +/- 3.99 0.891% * 0.0135% (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 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): 14 chemical-shift based assignments, quality = 0.968, support = 2.67, residual support = 8.62: * O HA GLU- 56 - HN ASN 57 3.23 +/- 0.37 38.618% * 97.1378% (0.97 10.0 2.69 8.69) = 99.201% kept HD3 PRO 59 - HN ASN 57 5.05 +/- 1.63 21.995% * 0.9815% (0.59 1.0 0.33 0.02) = 0.571% kept HA PRO 59 - HN ASN 57 6.61 +/- 0.62 4.530% * 1.1116% (0.67 1.0 0.33 0.02) = 0.133% kept HA SER 49 - HN ASN 57 10.32 +/- 4.43 10.865% * 0.2318% (0.19 1.0 0.24 0.02) = 0.067% HA PRO 52 - HN ASN 57 7.76 +/- 2.46 8.752% * 0.0594% (0.59 1.0 0.02 0.02) = 0.014% HA GLU- 54 - HN ASN 57 6.51 +/- 1.47 9.415% * 0.0244% (0.24 1.0 0.02 0.02) = 0.006% HA VAL 65 - HN ASN 57 11.44 +/- 2.94 1.955% * 0.0673% (0.67 1.0 0.02 0.02) = 0.003% HA GLU- 75 - HN ASN 57 17.70 +/- 4.55 0.497% * 0.0946% (0.95 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN ASN 57 20.85 +/- 8.63 0.594% * 0.0712% (0.71 1.0 0.02 0.02) = 0.001% HA THR 106 - HN ASN 57 18.70 +/- 8.92 1.460% * 0.0172% (0.17 1.0 0.02 0.02) = 0.001% HA SER 85 - HN ASN 57 19.85 +/- 6.41 0.413% * 0.0594% (0.59 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN ASN 57 20.29 +/- 5.45 0.319% * 0.0712% (0.71 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN ASN 57 22.18 +/- 5.45 0.344% * 0.0555% (0.55 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN ASN 57 18.94 +/- 3.36 0.245% * 0.0172% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1136 (7.06, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1137 (7.63, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1138 (7.63, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1139 (7.06, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1140 (2.83, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1141 (2.83, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (8.95, 8.94, 125.29 ppm): 1 diagonal assignment: * HN ARG+ 22 - HN ARG+ 22 (0.98) kept Peak 1143 (2.93, 8.94, 123.00 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 0.688, residual support = 0.59: HB2 HIS+ 98 - HN PHE 21 7.66 +/- 2.23 38.614% * 63.5821% (0.45 0.93 0.88) = 66.344% kept HG3 MET 97 - HN PHE 21 8.33 +/- 2.79 36.349% * 32.7129% (0.92 0.23 0.02) = 32.132% kept HE3 LYS+ 60 - HN PHE 21 12.78 +/- 3.49 18.748% * 2.6592% (0.87 0.02 0.02) = 1.347% kept HE3 LYS+ 81 - HN PHE 21 20.71 +/- 4.33 6.290% * 1.0457% (0.34 0.02 0.02) = 0.178% kept Distance limit 4.80 A violated in 9 structures by 1.44 A, kept. Peak 1144 (1.91, 8.94, 123.00 ppm): 8 chemical-shift based assignments, quality = 0.614, support = 3.88, residual support = 41.7: * HB ILE 29 - HN PHE 21 3.92 +/- 1.54 55.408% * 85.1044% (0.61 4.04 43.46) = 95.785% kept HB2 LEU 23 - HN PHE 21 7.47 +/- 0.94 16.779% * 11.4601% (0.87 0.38 1.94) = 3.906% kept HB3 GLU- 54 - HN PHE 21 14.07 +/- 3.37 6.710% * 0.6572% (0.94 0.02 0.02) = 0.090% HB3 GLN 102 - HN PHE 21 11.30 +/- 3.09 6.398% * 0.6704% (0.96 0.02 0.02) = 0.087% HB3 GLU- 56 - HN PHE 21 13.69 +/- 3.23 4.016% * 0.6230% (0.90 0.02 0.02) = 0.051% HG2 GLU- 18 - HN PHE 21 9.69 +/- 0.86 7.356% * 0.2607% (0.37 0.02 0.02) = 0.039% HD3 LYS+ 63 - HN PHE 21 16.68 +/- 3.54 1.878% * 0.6932% (1.00 0.02 0.02) = 0.026% HB3 PRO 35 - HN PHE 21 15.51 +/- 1.87 1.454% * 0.5309% (0.76 0.02 0.02) = 0.016% Distance limit 5.09 A violated in 0 structures by 0.15 A, kept. Peak 1145 (0.87, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1146 (5.35, 8.71, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1150 (3.84, 8.21, 118.40 ppm): 7 chemical-shift based assignments, quality = 0.246, support = 4.27, residual support = 35.6: * O HA GLU- 45 - HN GLU- 45 2.75 +/- 0.17 80.808% * 82.9335% (0.25 10.0 4.29 35.95) = 99.012% kept HB3 SER 77 - HN GLU- 45 14.13 +/- 6.51 5.213% * 7.5783% (0.20 1.0 2.30 1.02) = 0.584% kept HB3 SER 88 - HN GLU- 45 13.17 +/- 5.83 2.960% * 8.8319% (0.22 1.0 2.39 1.31) = 0.386% kept HB2 SER 85 - HN GLU- 45 12.52 +/- 4.95 4.315% * 0.1027% (0.31 1.0 0.02 0.02) = 0.007% HB3 SER 41 - HN GLU- 45 7.85 +/- 1.01 4.578% * 0.0740% (0.22 1.0 0.02 0.02) = 0.005% HD3 PRO 86 - HN GLU- 45 13.54 +/- 4.36 1.646% * 0.2017% (0.60 1.0 0.02 0.02) = 0.005% HA2 GLY 92 - HN GLU- 45 17.44 +/- 3.88 0.481% * 0.2778% (0.83 1.0 0.02 0.02) = 0.002% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1151 (0.09, 7.30, 114.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1152 (8.24, 8.24, 123.72 ppm): 1 diagonal assignment: * HN LEU 67 - HN LEU 67 (0.99) kept Peak 1153 (5.56, 9.25, 131.84 ppm): 1 chemical-shift based assignment, quality = 0.941, support = 0.558, residual support = 1.06: * HA LEU 67 - HN ILE 100 8.47 +/- 3.62 100.000% *100.0000% (0.94 0.56 1.06) = 100.000% kept Distance limit 5.50 A violated in 13 structures by 3.33 A, kept. Peak 1154 (4.06, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.486, support = 3.43, residual support = 20.2: O HA LYS+ 63 - HN GLU- 64 3.26 +/- 0.48 86.709% * 94.3687% (0.48 10.0 3.44 20.30) = 99.633% kept HB2 SER 49 - HN GLU- 64 12.42 +/- 4.78 5.285% * 5.4981% (0.92 1.0 0.61 0.02) = 0.354% kept HB3 SER 85 - HN GLU- 64 17.38 +/- 6.34 8.006% * 0.1332% (0.68 1.0 0.02 0.02) = 0.013% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.43, 7.40, 116.14 ppm): 6 chemical-shift based assignments, quality = 0.653, support = 3.27, residual support = 6.27: HA VAL 62 - HN GLU- 64 4.68 +/- 0.98 66.258% * 71.4864% (0.64 3.47 6.77) = 91.645% kept HA ILE 48 - HN GLU- 64 11.81 +/- 5.07 15.749% * 27.0710% (0.76 1.11 0.83) = 8.249% kept HB2 SER 69 - HN GLU- 64 14.84 +/- 2.64 4.806% * 0.6151% (0.96 0.02 0.02) = 0.057% HB THR 79 - HN GLU- 64 19.66 +/- 5.84 2.076% * 0.6029% (0.94 0.02 0.02) = 0.024% HA VAL 80 - HN GLU- 64 16.97 +/- 5.25 6.049% * 0.1261% (0.20 0.02 0.02) = 0.015% HB3 TRP 51 - HN GLU- 64 15.02 +/- 3.31 5.062% * 0.0983% (0.15 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1157 (4.96, 8.87, 121.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA ILE 68 - HN ILE 68 Peak unassigned. Peak 1158 (4.92, 8.74, 127.82 ppm): 3 chemical-shift based assignments, quality = 0.87, support = 2.88, residual support = 27.8: HA GLN 102 - HN ILE 101 4.96 +/- 0.26 72.413% * 79.9103% (0.87 3.01 29.26) = 95.072% kept HA HIS+ 98 - HN ILE 101 8.39 +/- 0.62 15.967% * 15.3002% (0.96 0.52 0.28) = 4.014% kept HA ALA 33 - HN ILE 101 13.02 +/- 3.68 11.620% * 4.7895% (0.87 0.18 0.02) = 0.914% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1159 (4.73, 8.30, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.644, support = 0.02, residual support = 0.22: HA PRO 31 - HN VAL 99 10.06 +/- 2.42 42.845% * 45.1707% (0.78 0.02 0.38) = 55.012% kept HA2 GLY 30 - HN VAL 99 11.69 +/- 3.25 32.391% * 29.4821% (0.51 0.02 0.02) = 27.145% kept HA THR 39 - HN VAL 99 15.11 +/- 3.62 24.765% * 25.3473% (0.44 0.02 0.02) = 17.843% kept Distance limit 4.75 A violated in 17 structures by 3.93 A, eliminated. Peak unassigned. Peak 1160 (8.96, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.893, support = 3.15, residual support = 7.38: * T HN MET 97 - HN LYS+ 20 5.79 +/- 2.44 30.557% * 80.5319% (0.96 10.00 2.94 6.08) = 82.652% kept HN PHE 21 - HN LYS+ 20 4.26 +/- 0.40 40.904% * 10.4459% (0.53 1.00 4.76 16.37) = 14.351% kept HN ARG+ 22 - HN LYS+ 20 6.91 +/- 0.56 10.448% * 3.8735% (0.73 1.00 1.28 0.37) = 1.359% kept HN THR 96 - HN LYS+ 20 8.32 +/- 2.43 9.827% * 3.9733% (0.65 1.00 1.47 0.02) = 1.311% kept HN LEU 17 - HN LYS+ 20 7.86 +/- 1.38 8.264% * 1.1753% (0.83 1.00 0.34 0.02) = 0.326% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1161 (4.97, 9.47, 124.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA SER 69 - HN HIS+ 98 Peak unassigned. Peak 1162 (3.97, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.572, support = 0.02, residual support = 0.02: HB THR 95 - HN LYS+ 20 10.60 +/- 2.64 36.264% * 26.8552% (0.57 0.02 0.02) = 45.011% kept HA ALA 93 - HN LYS+ 20 13.87 +/- 2.15 15.147% * 37.9825% (0.80 0.02 0.02) = 26.591% kept HB THR 39 - HN LYS+ 20 11.12 +/- 2.94 37.225% * 8.3072% (0.17 0.02 0.02) = 14.292% kept HA1 GLY 92 - HN LYS+ 20 15.43 +/- 2.19 11.365% * 26.8552% (0.57 0.02 0.02) = 14.106% kept Distance limit 5.43 A violated in 16 structures by 2.83 A, eliminated. Peak unassigned. Peak 1163 (4.69, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.369, support = 0.912, residual support = 1.84: HA2 GLY 30 - HN LYS+ 20 7.14 +/- 1.61 46.962% * 76.0711% (0.34 0.97 1.97) = 93.200% kept HA ASN 89 - HN LYS+ 20 14.85 +/- 3.20 9.461% * 15.9378% (0.83 0.08 0.02) = 3.934% kept HA THR 61 - HN LYS+ 20 15.77 +/- 3.26 11.881% * 4.2265% (0.92 0.02 0.02) = 1.310% kept HA THR 39 - HN LYS+ 20 11.35 +/- 2.37 19.035% * 1.8823% (0.41 0.02 0.02) = 0.935% kept HA TYR 83 - HN LYS+ 20 13.66 +/- 2.98 12.661% * 1.8823% (0.41 0.02 0.02) = 0.622% kept Distance limit 4.79 A violated in 13 structures by 1.90 A, kept. Peak 1164 (9.46, 9.47, 124.72 ppm): 1 diagonal assignment: * HN HIS+ 98 - HN HIS+ 98 (0.76) kept Peak 1165 (8.76, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.401, support = 0.12, residual support = 0.02: HN SER 69 - HN ARG+ 22 9.99 +/- 3.34 25.528% * 30.8398% (0.25 1.00 0.22 0.02) = 50.278% kept * T HN THR 95 - HN ARG+ 22 15.07 +/- 2.80 8.525% * 46.4354% (0.41 10.00 0.02 0.02) = 25.280% kept HN PHE 34 - HN ARG+ 22 12.05 +/- 2.43 18.196% * 11.2700% (1.00 1.00 0.02 0.02) = 13.096% kept HN VAL 62 - HN ARG+ 22 16.64 +/- 4.85 13.676% * 5.4979% (0.49 1.00 0.02 0.02) = 4.802% kept HN ILE 101 - HN ARG+ 22 11.39 +/- 2.83 20.094% * 3.1404% (0.28 1.00 0.02 0.02) = 4.030% kept HN GLU- 56 - HN ARG+ 22 13.61 +/- 3.85 13.981% * 2.8164% (0.25 1.00 0.02 0.02) = 2.515% kept Distance limit 5.22 A violated in 13 structures by 2.11 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1166 (8.94, 8.78, 126.61 ppm): 5 chemical-shift based assignments, quality = 0.925, support = 4.72, residual support = 14.9: HN THR 96 - HN THR 95 4.03 +/- 0.59 54.397% * 72.2396% (0.98 1.00 5.02 16.45) = 89.997% kept HN MET 97 - HN THR 95 6.23 +/- 0.99 20.268% * 11.8199% (0.48 1.00 1.69 2.05) = 5.486% kept HN LEU 17 - HN THR 95 10.25 +/- 4.49 15.478% * 11.5970% (0.30 1.00 2.61 0.02) = 4.111% kept HN PHE 21 - HN THR 95 12.64 +/- 2.43 7.625% * 1.4891% (0.96 1.00 0.11 0.02) = 0.260% kept * T HN ARG+ 22 - HN THR 95 15.07 +/- 2.80 2.232% * 2.8544% (0.97 10.00 0.02 0.02) = 0.146% kept Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1167 (7.90, 7.97, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 3.21, residual support = 7.66: * HN LYS+ 44 - HN LEU 43 2.82 +/- 0.14 98.377% * 99.5792% (0.54 3.21 7.66) = 99.993% kept HN LEU 90 - HN LEU 43 15.40 +/- 3.53 1.623% * 0.4208% (0.36 0.02 0.02) = 0.007% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1168 (7.30, 7.32, 122.31 ppm): 1 diagonal assignment: HN VAL 47 - HN VAL 47 (0.53) kept Reference assignment not found: HN ILE 48 - HN VAL 47 Peak 1169 (8.73, 7.81, 122.18 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 3.61, residual support = 18.4: * T HN GLU- 56 - HN LYS+ 55 3.67 +/- 0.95 84.679% * 99.1101% (0.94 10.00 3.62 18.38) = 99.921% kept T HN VAL 62 - HN LYS+ 55 11.28 +/- 2.92 8.143% * 0.7608% (0.72 10.00 0.02 0.81) = 0.074% HN ILE 101 - HN LYS+ 55 15.23 +/- 4.22 3.385% * 0.0967% (0.92 1.00 0.02 0.02) = 0.004% HN VAL 40 - HN LYS+ 55 17.28 +/- 3.99 3.794% * 0.0323% (0.31 1.00 0.02 0.02) = 0.001% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1170 (3.50, 7.32, 122.31 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 0.02, residual support = 0.02: * HA LYS+ 44 - HN VAL 47 5.51 +/- 1.04 60.303% * 16.7841% (0.34 0.02 0.02) = 38.033% kept HB3 SER 69 - HN VAL 47 10.93 +/- 3.12 19.620% * 47.4859% (0.96 0.02 0.02) = 35.011% kept HA1 GLY 30 - HN VAL 47 10.86 +/- 3.10 20.077% * 35.7299% (0.73 0.02 0.02) = 26.956% kept Distance limit 4.90 A violated in 2 structures by 0.60 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1171 (3.70, 7.79, 118.77 ppm): 3 chemical-shift based assignments, quality = 0.535, support = 0.02, residual support = 0.02: HD2 PRO 52 - HN THR 46 10.55 +/- 2.15 45.245% * 46.0797% (0.65 0.02 0.02) = 60.070% kept HA SER 27 - HN THR 46 11.84 +/- 3.09 36.455% * 21.9853% (0.31 0.02 0.02) = 23.092% kept HA LYS+ 81 - HN THR 46 18.11 +/- 4.02 18.299% * 31.9351% (0.45 0.02 0.02) = 16.837% kept Reference assignment not found: HA LEU 43 - HN THR 46 Distance limit 5.22 A violated in 16 structures by 3.64 A, eliminated. Peak unassigned. Peak 1172 (9.29, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.828, support = 1.08, residual support = 0.609: HN ILE 29 - HN SER 27 5.28 +/- 0.83 36.413% * 82.4090% (0.78 1.39 0.80) = 72.846% kept * HN LEU 23 - HN SER 27 4.02 +/- 1.41 63.587% * 17.5910% (0.97 0.24 0.10) = 27.154% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1173 (5.97, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.27, residual support = 0.27: * HA ASP- 28 - HN LEU 23 5.07 +/- 1.68 100.000% *100.0000% (0.45 0.27 0.27) = 100.000% kept Distance limit 5.50 A violated in 4 structures by 0.52 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 1174 (5.18, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.339, support = 1.41, residual support = 8.91: * HA ARG+ 22 - HN ILE 29 4.58 +/- 1.46 100.000% *100.0000% (0.34 1.41 8.91) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.27 A, kept. Peak 1175 (4.72, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1176 (3.88, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1177 (3.47, 7.90, 118.11 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 1.37, residual support = 1.25: HA VAL 40 - HN LYS+ 44 4.77 +/- 0.98 49.679% * 33.6400% (0.51 1.50 1.76) = 67.072% kept HD3 PRO 31 - HN LYS+ 44 9.53 +/- 2.11 11.746% * 44.4822% (0.81 1.25 0.21) = 20.970% kept HB3 SER 69 - HN LYS+ 44 9.38 +/- 2.87 23.043% * 9.3698% (0.20 1.06 0.24) = 8.665% kept HA1 GLY 30 - HN LYS+ 44 10.19 +/- 2.10 7.754% * 5.8987% (0.44 0.31 0.02) = 1.836% kept HA1 GLY 71 - HN LYS+ 44 12.33 +/- 2.98 5.668% * 6.2829% (0.78 0.18 0.02) = 1.429% kept HA VAL 80 - HN LYS+ 44 16.22 +/- 3.40 2.110% * 0.3265% (0.37 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1178 (7.40, 8.74, 120.07 ppm): 2 chemical-shift based assignments, quality = 0.739, support = 3.55, residual support = 11.5: HN GLU- 64 - HN VAL 62 4.67 +/- 0.86 47.978% * 79.5934% (0.90 3.24 6.77) = 78.248% kept HN THR 61 - HN VAL 62 4.41 +/- 0.10 52.022% * 20.4066% (0.16 4.66 28.37) = 21.752% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1179 (8.24, 8.24, 118.99 ppm): 2 diagonal assignments: HN LYS+ 81 - HN LYS+ 81 (0.87) kept HN THR 106 - HN THR 106 (0.46) kept Peak 1180 (3.43, 8.24, 118.99 ppm): 12 chemical-shift based assignments, quality = 0.513, support = 3.77, residual support = 14.0: HB THR 79 - HN LYS+ 81 2.80 +/- 0.44 59.426% * 36.2164% (0.84 1.0 2.44 5.26) = 51.126% kept O HA VAL 80 - HN LYS+ 81 3.45 +/- 0.07 33.132% * 62.0584% (0.17 10.0 5.16 23.14) = 48.843% kept HB2 SER 69 - HN THR 106 20.75 +/- 5.05 1.182% * 0.2447% (0.69 1.0 0.02 0.02) = 0.007% HB2 SER 69 - HN LYS+ 81 15.08 +/- 3.90 0.742% * 0.3026% (0.85 1.0 0.02 0.02) = 0.005% HB THR 79 - HN THR 106 22.63 +/- 9.19 0.867% * 0.2399% (0.68 1.0 0.02 0.02) = 0.005% HA VAL 62 - HN LYS+ 81 19.51 +/- 6.63 0.798% * 0.2029% (0.57 1.0 0.02 0.02) = 0.004% HA ILE 48 - HN LYS+ 81 16.21 +/- 3.54 0.579% * 0.2397% (0.68 1.0 0.02 0.02) = 0.003% HA ILE 48 - HN THR 106 19.89 +/- 6.23 0.627% * 0.1938% (0.55 1.0 0.02 0.02) = 0.003% HA VAL 62 - HN THR 106 20.65 +/- 6.25 0.443% * 0.1640% (0.46 1.0 0.02 0.02) = 0.002% HB3 TRP 51 - HN THR 106 18.20 +/- 6.03 1.233% * 0.0391% (0.11 1.0 0.02 0.02) = 0.001% HA VAL 80 - HN THR 106 21.20 +/- 7.42 0.545% * 0.0502% (0.14 1.0 0.02 0.02) = 0.001% HB3 TRP 51 - HN LYS+ 81 22.19 +/- 4.52 0.425% * 0.0484% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.66, 8.24, 118.99 ppm): 2 chemical-shift based assignments, quality = 0.363, support = 3.52, residual support = 15.9: HB3 ASP- 82 - HN LYS+ 81 5.24 +/- 0.46 93.552% * 99.5433% (0.36 3.52 15.92) = 99.968% kept HB3 ASP- 82 - HN THR 106 22.26 +/- 8.46 6.448% * 0.4567% (0.29 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1182 (1.35, 8.24, 118.79 ppm): 30 chemical-shift based assignments, quality = 0.826, support = 5.26, residual support = 67.1: HG3 LYS+ 81 - HN LYS+ 81 3.70 +/- 0.78 38.910% * 90.0999% (0.84 5.34 68.27) = 98.231% kept HG2 LYS+ 78 - HN LYS+ 81 6.81 +/- 1.07 9.117% * 6.5087% (0.30 1.07 0.02) = 1.663% kept QB ALA 91 - HN LYS+ 81 11.70 +/- 3.19 2.660% * 0.2857% (0.71 0.02 0.02) = 0.021% QB ALA 91 - HN THR 106 19.75 +/- 5.34 2.276% * 0.1692% (0.42 0.02 0.02) = 0.011% HG3 ARG+ 22 - HN THR 106 19.01 +/- 5.37 1.495% * 0.1998% (0.49 0.02 0.02) = 0.008% HG3 ARG+ 22 - HN LYS+ 81 21.32 +/- 4.72 0.856% * 0.3376% (0.84 0.02 0.02) = 0.008% HG2 LYS+ 78 - HN THR 106 21.10 +/- 9.59 3.427% * 0.0721% (0.18 0.02 0.02) = 0.007% HB2 LEU 17 - HN LYS+ 81 17.38 +/- 4.08 0.855% * 0.2857% (0.71 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN LYS+ 81 18.25 +/- 3.64 0.571% * 0.3498% (0.87 0.02 0.02) = 0.006% HG13 ILE 19 - HN LYS+ 81 17.39 +/- 1.69 0.524% * 0.3444% (0.85 0.02 0.02) = 0.005% HB2 LEU 17 - HN THR 106 20.93 +/- 6.21 0.907% * 0.1692% (0.42 0.02 0.02) = 0.004% HG3 LYS+ 20 - HN THR 106 17.39 +/- 3.45 0.613% * 0.2071% (0.51 0.02 0.02) = 0.004% HB3 LYS+ 20 - HN LYS+ 81 17.74 +/- 4.10 0.840% * 0.1339% (0.33 0.02 0.02) = 0.003% HB2 LEU 17 - HN GLU- 45 12.43 +/- 3.45 4.504% * 0.0189% (0.05 0.02 0.02) = 0.002% HG3 LYS+ 81 - HN THR 106 24.75 +/- 8.78 0.422% * 0.1998% (0.49 0.02 0.02) = 0.002% HG13 ILE 19 - HN GLU- 45 9.45 +/- 1.30 3.505% * 0.0228% (0.06 0.02 0.02) = 0.002% QG2 THR 39 - HN LYS+ 81 16.11 +/- 4.11 1.114% * 0.0706% (0.17 0.02 0.02) = 0.002% HG13 ILE 19 - HN THR 106 19.97 +/- 3.17 0.323% * 0.2039% (0.50 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN GLU- 45 10.73 +/- 1.99 2.395% * 0.0232% (0.06 0.02 0.02) = 0.002% QB ALA 91 - HN GLU- 45 12.46 +/- 3.10 2.798% * 0.0189% (0.05 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN GLU- 45 11.28 +/- 2.13 2.297% * 0.0224% (0.06 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN THR 106 17.85 +/- 3.43 0.576% * 0.0793% (0.20 0.02 0.02) = 0.001% QG2 THR 39 - HN GLU- 45 7.46 +/- 1.33 8.634% * 0.0047% (0.01 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN LYS+ 81 17.59 +/- 3.84 0.722% * 0.0551% (0.14 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN GLU- 45 10.29 +/- 2.40 3.092% * 0.0089% (0.02 0.02 0.02) = 0.001% QG2 THR 39 - HN THR 106 18.91 +/- 3.61 0.520% * 0.0418% (0.10 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN THR 106 17.52 +/- 3.27 0.570% * 0.0326% (0.08 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN GLU- 45 16.42 +/- 5.56 2.061% * 0.0081% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 45 18.84 +/- 4.11 0.489% * 0.0224% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN GLU- 45 10.24 +/- 2.30 2.929% * 0.0037% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.28, 8.24, 118.79 ppm): 18 chemical-shift based assignments, quality = 0.865, support = 5.55, residual support = 67.6: HG2 LYS+ 81 - HN LYS+ 81 3.20 +/- 1.01 47.398% * 95.9246% (0.88 5.58 68.27) = 98.747% kept QG2 THR 46 - HN GLU- 45 4.48 +/- 0.97 28.612% * 1.9234% (0.03 3.44 16.39) = 1.195% kept QB ALA 103 - HN THR 106 6.87 +/- 0.86 7.642% * 0.0921% (0.23 0.02 0.02) = 0.015% HB3 LEU 74 - HN LYS+ 81 11.03 +/- 1.57 1.980% * 0.3400% (0.87 0.02 0.02) = 0.015% QG2 THR 46 - HN LYS+ 81 15.18 +/- 3.88 1.624% * 0.1688% (0.43 0.02 0.02) = 0.006% QB ALA 103 - HN LYS+ 81 16.55 +/- 5.68 1.356% * 0.1555% (0.40 0.02 0.02) = 0.005% HG2 LYS+ 32 - HN LYS+ 81 19.88 +/- 4.44 0.566% * 0.2519% (0.64 0.02 0.02) = 0.003% HB2 LYS+ 55 - HN THR 106 18.97 +/- 7.14 0.949% * 0.1491% (0.38 0.02 0.02) = 0.003% HB2 LYS+ 55 - HN LYS+ 81 21.27 +/- 5.01 0.525% * 0.2519% (0.64 0.02 0.02) = 0.003% HB3 LEU 74 - HN THR 106 19.25 +/- 5.75 0.472% * 0.2013% (0.51 0.02 0.02) = 0.002% HG2 LYS+ 81 - HN THR 106 24.02 +/- 8.16 0.327% * 0.2035% (0.52 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN THR 106 20.27 +/- 5.23 0.371% * 0.1491% (0.38 0.02 0.02) = 0.001% QG2 THR 46 - HN THR 106 16.90 +/- 4.36 0.432% * 0.0999% (0.25 0.02 0.02) = 0.001% HB3 LEU 74 - HN GLU- 45 12.77 +/- 2.86 1.826% * 0.0225% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN GLU- 45 11.20 +/- 2.56 2.247% * 0.0167% (0.04 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN GLU- 45 11.14 +/- 2.69 2.230% * 0.0167% (0.04 0.02 0.02) = 0.001% QB ALA 103 - HN GLU- 45 14.35 +/- 3.40 1.016% * 0.0103% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN GLU- 45 18.25 +/- 4.19 0.429% * 0.0228% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1184 (4.37, 8.28, 120.11 ppm): 8 chemical-shift based assignments, quality = 0.958, support = 2.2, residual support = 3.51: O HA SER 88 - HN ASN 89 3.10 +/- 0.51 81.735% * 99.3999% (0.96 10.0 2.20 3.51) = 99.980% kept HA ALA 37 - HN ASN 89 19.23 +/- 5.05 4.978% * 0.0983% (0.95 1.0 0.02 0.02) = 0.006% HA TRP 51 - HN ASN 89 18.62 +/- 6.58 5.203% * 0.0803% (0.77 1.0 0.02 0.02) = 0.005% HA ASN 57 - HN ASN 89 22.41 +/- 7.96 2.207% * 0.0968% (0.93 1.0 0.02 0.02) = 0.003% HA LYS+ 60 - HN ASN 89 18.98 +/- 6.27 1.933% * 0.1001% (0.97 1.0 0.02 0.02) = 0.002% HA THR 38 - HN ASN 89 18.11 +/- 4.30 1.696% * 0.0994% (0.96 1.0 0.02 0.02) = 0.002% HA2 GLY 26 - HN ASN 89 19.05 +/- 5.61 1.342% * 0.0803% (0.77 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN ASN 89 19.55 +/- 5.18 0.907% * 0.0450% (0.43 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1186 (8.30, 8.29, 124.59 ppm): 1 diagonal assignment: HN ALA 91 - HN ALA 91 (0.90) kept Peak 1187 (7.32, 8.96, 124.53 ppm): 14 chemical-shift based assignments, quality = 0.582, support = 2.04, residual support = 4.9: QE PHE 34 - HN LEU 17 6.80 +/- 2.87 15.690% * 26.5725% (0.43 2.73 5.67) = 31.926% kept HZ PHE 34 - HN LEU 17 7.79 +/- 3.51 12.792% * 28.1567% (0.43 2.89 5.67) = 27.581% kept QD PHE 34 - HN LEU 17 7.40 +/- 2.71 13.554% * 23.0030% (0.81 1.25 5.67) = 23.875% kept HN ARG+ 84 - HN LEU 17 12.14 +/- 5.78 16.805% * 9.5840% (0.87 0.49 1.34) = 12.333% kept HN VAL 47 - HN LEU 17 12.97 +/- 3.45 3.331% * 8.5055% (0.85 0.44 0.32) = 2.170% kept HN ILE 48 - HN LEU 17 12.66 +/- 3.97 7.469% * 2.0440% (0.40 0.23 0.11) = 1.169% kept QD PHE 34 - HN THR 96 8.94 +/- 2.59 8.037% * 0.8195% (0.18 0.20 0.02) = 0.504% kept QE PHE 34 - HN THR 96 9.07 +/- 2.40 5.552% * 0.4321% (0.10 0.20 0.02) = 0.184% kept HZ PHE 34 - HN THR 96 10.74 +/- 2.88 3.390% * 0.4321% (0.10 0.20 0.02) = 0.112% kept HZ2 TRP 51 - HN LEU 17 16.16 +/- 4.34 7.486% * 0.1948% (0.43 0.02 0.02) = 0.112% kept HN ARG+ 84 - HN THR 96 14.11 +/- 3.42 3.573% * 0.0870% (0.19 0.02 0.02) = 0.024% HN VAL 47 - HN THR 96 16.64 +/- 2.41 0.780% * 0.0857% (0.19 0.02 0.02) = 0.005% HN ILE 48 - HN THR 96 16.01 +/- 2.91 1.101% * 0.0398% (0.09 0.02 0.02) = 0.003% HZ2 TRP 51 - HN THR 96 19.91 +/- 2.45 0.440% * 0.0432% (0.10 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1188 (4.91, 8.96, 124.53 ppm): 8 chemical-shift based assignments, quality = 0.803, support = 3.12, residual support = 10.1: HA ALA 33 - HN LEU 17 8.36 +/- 4.28 24.626% * 82.1090% (0.83 3.42 11.25) = 90.030% kept HA HIS+ 98 - HN LEU 17 11.20 +/- 2.34 11.910% * 10.0347% (0.72 0.48 0.02) = 5.321% kept HA HIS+ 98 - HN THR 96 7.79 +/- 1.19 15.211% * 2.5470% (0.15 0.58 0.13) = 1.725% kept HA ALA 33 - HN THR 96 10.51 +/- 4.53 14.702% * 2.4359% (0.17 0.48 0.11) = 1.595% kept HA GLN 102 - HN LEU 17 14.44 +/- 4.37 8.973% * 2.1652% (0.83 0.09 0.02) = 0.865% kept HA SER 69 - HN LEU 17 9.38 +/- 3.57 17.270% * 0.5886% (0.16 0.13 0.02) = 0.453% kept HA GLN 102 - HN THR 96 17.06 +/- 2.01 1.419% * 0.1006% (0.17 0.02 0.02) = 0.006% HA SER 69 - HN THR 96 9.95 +/- 2.20 5.887% * 0.0191% (0.03 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 2 structures by 0.35 A, kept. Peak 1189 (4.36, 8.96, 124.53 ppm): 20 chemical-shift based assignments, quality = 0.379, support = 1.03, residual support = 3.83: HA SER 88 - HN LEU 17 12.88 +/- 5.10 6.004% * 49.0947% (0.69 0.73 0.19) = 36.870% kept HA VAL 94 - HN THR 96 5.66 +/- 0.61 29.774% * 8.1766% (0.04 1.99 11.34) = 30.450% kept HA VAL 94 - HN LEU 17 10.46 +/- 4.92 15.551% * 8.5477% (0.20 0.44 1.81) = 16.626% kept HA ALA 37 - HN THR 96 14.33 +/- 4.12 3.424% * 14.9129% (0.14 1.11 0.02) = 6.387% kept HA THR 38 - HN LEU 17 12.31 +/- 3.63 5.529% * 8.8289% (0.81 0.11 0.02) = 6.105% kept HA ALA 37 - HN LEU 17 13.59 +/- 3.79 6.370% * 1.2790% (0.66 0.02 0.02) = 1.019% kept HA2 GLY 26 - HN LEU 17 15.09 +/- 2.63 2.077% * 1.7574% (0.90 0.02 0.02) = 0.457% kept HA LYS+ 60 - HN LEU 17 16.62 +/- 4.32 2.104% * 1.4104% (0.72 0.02 0.02) = 0.371% kept HA1 GLY 26 - HN LEU 17 15.62 +/- 2.40 1.790% * 1.4104% (0.72 0.02 0.02) = 0.316% kept HA TRP 51 - HN LEU 17 17.20 +/- 3.80 3.157% * 0.7897% (0.41 0.02 0.02) = 0.312% kept HA LYS+ 60 - HN THR 96 18.64 +/- 5.66 8.179% * 0.2954% (0.15 0.02 0.02) = 0.302% kept HA ASN 57 - HN LEU 17 20.48 +/- 4.90 1.471% * 1.2099% (0.62 0.02 0.02) = 0.223% kept HB THR 61 - HN LEU 17 16.88 +/- 4.79 3.163% * 0.4897% (0.25 0.02 0.02) = 0.194% kept HA THR 38 - HN THR 96 14.20 +/- 3.17 3.431% * 0.3308% (0.17 0.02 0.02) = 0.142% kept HA SER 88 - HN THR 96 15.15 +/- 2.28 1.908% * 0.2819% (0.14 0.02 0.02) = 0.067% HA2 GLY 26 - HN THR 96 18.00 +/- 2.81 1.003% * 0.3681% (0.19 0.02 0.02) = 0.046% HA1 GLY 26 - HN THR 96 18.51 +/- 3.01 0.964% * 0.2954% (0.15 0.02 0.02) = 0.036% HA ASN 57 - HN THR 96 22.33 +/- 4.96 0.928% * 0.2534% (0.13 0.02 0.02) = 0.029% HB THR 61 - HN THR 96 18.39 +/- 5.62 2.171% * 0.1026% (0.05 0.02 0.02) = 0.028% HA TRP 51 - HN THR 96 20.26 +/- 3.62 1.002% * 0.1654% (0.08 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 1190 (8.30, 8.30, 121.53 ppm): 1 diagonal assignment: HN VAL 99 - HN VAL 99 (0.89) kept Peak 1191 (1.35, 8.30, 121.53 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 1.88, residual support = 1.05: HG3 LYS+ 20 - HN VAL 99 7.27 +/- 1.63 21.062% * 38.0232% (0.90 2.03 1.15) = 43.610% kept HG3 ARG+ 22 - HN VAL 99 11.57 +/- 3.56 12.628% * 34.6305% (0.75 2.21 1.27) = 23.815% kept HG13 ILE 19 - HN VAL 99 7.80 +/- 1.78 23.397% * 15.6168% (0.78 0.96 0.51) = 19.897% kept HB3 LYS+ 20 - HN VAL 99 7.76 +/- 2.08 21.120% * 10.7414% (0.22 2.29 1.15) = 12.353% kept HB2 LEU 17 - HN VAL 99 12.06 +/- 2.88 7.999% * 0.3471% (0.83 0.02 0.02) = 0.151% kept QB ALA 91 - HN VAL 99 12.22 +/- 3.06 10.480% * 0.2432% (0.58 0.02 0.02) = 0.139% kept HG3 LYS+ 81 - HN VAL 99 21.42 +/- 4.07 1.590% * 0.3141% (0.75 0.02 0.02) = 0.027% HG2 LYS+ 78 - HN VAL 99 19.07 +/- 3.74 1.723% * 0.0837% (0.20 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 1 structures by 0.31 A, kept. Peak 1192 (1.21, 8.30, 121.53 ppm): 1 chemical-shift based assignment, quality = 0.25, support = 0.02, residual support = 0.131: HB ILE 68 - HN VAL 99 9.54 +/- 2.42 100.000% *100.0000% (0.25 0.02 0.13) = 100.000% kept Distance limit 5.50 A violated in 17 structures by 4.11 A, eliminated. Peak unassigned. Peak 1193 (1.12, 8.25, 118.98 ppm): 10 chemical-shift based assignments, quality = 0.183, support = 2.55, residual support = 5.19: QG2 THR 79 - HN LYS+ 81 4.16 +/- 0.28 70.418% * 77.2694% (0.18 2.58 5.26) = 98.641% kept QG2 THR 61 - HN LYS+ 81 16.00 +/- 5.30 4.022% * 7.1360% (0.45 0.10 0.02) = 0.520% kept QG2 THR 61 - HN THR 106 17.03 +/- 5.89 5.359% * 2.2485% (0.68 0.02 0.02) = 0.218% kept QB ALA 33 - HN THR 106 17.96 +/- 6.04 5.543% * 2.1176% (0.64 0.02 0.02) = 0.213% kept QG2 THR 79 - HN THR 106 18.78 +/- 8.01 7.099% * 0.9101% (0.27 0.02 0.02) = 0.117% kept QG2 THR 96 - HN LYS+ 81 15.86 +/- 3.35 2.367% * 2.1486% (0.65 0.02 0.02) = 0.092% QG2 THR 96 - HN THR 106 20.14 +/- 4.08 1.425% * 3.2661% (0.98 0.02 0.02) = 0.084% HG3 LYS+ 32 - HN THR 106 20.36 +/- 5.57 1.403% * 2.1176% (0.64 0.02 0.02) = 0.054% QB ALA 33 - HN LYS+ 81 17.77 +/- 3.19 1.259% * 1.3931% (0.42 0.02 0.02) = 0.032% HG3 LYS+ 32 - HN LYS+ 81 20.11 +/- 4.77 1.106% * 1.3931% (0.42 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1195 (4.76, 8.25, 118.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1196 (1.38, 8.34, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1197 (4.78, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1198 (4.42, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1199 (4.20, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1200 (2.00, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1201 (1.81, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1202 (2.10, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1203 (8.26, 8.26, 120.16 ppm): 1 diagonal assignment: HN ASN 89 - HN ASN 89 (0.24) kept Peak 1204 (4.78, 8.26, 120.16 ppm): 1 chemical-shift based assignment, quality = 0.0983, support = 0.02, residual support = 0.02: HA GLU- 107 - HN ASN 89 25.62 +/- 7.68 100.000% *100.0000% (0.10 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 20.12 A, eliminated. Peak unassigned. Peak 1205 (2.81, 8.26, 120.16 ppm): 3 chemical-shift based assignments, quality = 0.159, support = 2.21, residual support = 6.62: O HB3 ASN 89 - HN ASN 89 3.47 +/- 0.49 89.501% * 99.3777% (0.16 10.0 2.21 6.62) = 99.962% kept HE3 LYS+ 32 - HN ASN 89 16.40 +/- 5.68 7.819% * 0.3329% (0.53 1.0 0.02 0.02) = 0.029% HA2 GLY 58 - HN ASN 89 22.18 +/- 7.73 2.680% * 0.2894% (0.46 1.0 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1206 (10.38, 8.26, 120.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1207 (8.49, 8.49, 124.44 ppm): 2 diagonal assignments: HN GLU- 18 - HN GLU- 18 (0.67) kept HN GLU- 107 - HN GLU- 107 (0.04) kept Peak 1208 (4.24, 8.49, 124.44 ppm): 18 chemical-shift based assignments, quality = 0.667, support = 4.72, residual support = 60.6: O HA GLU- 18 - HN GLU- 18 2.49 +/- 0.26 76.809% * 95.0141% (0.67 10.0 4.73 60.84) = 99.402% kept HA LYS+ 108 - HN GLU- 107 5.24 +/- 0.64 10.206% * 4.2435% (0.16 1.0 3.71 15.75) = 0.590% kept HA ALA 42 - HN GLU- 18 12.60 +/- 3.17 4.680% * 0.0554% (0.39 1.0 0.02 0.02) = 0.004% HA SER 49 - HN GLU- 18 14.94 +/- 3.43 0.777% * 0.0987% (0.70 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 18 14.34 +/- 3.67 0.867% * 0.0468% (0.33 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN GLU- 18 19.51 +/- 4.02 0.373% * 0.1050% (0.74 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN GLU- 18 18.25 +/- 3.67 0.367% * 0.1050% (0.74 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN GLU- 18 12.90 +/- 3.02 0.996% * 0.0351% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 18 21.97 +/- 6.38 0.269% * 0.1020% (0.72 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 107 20.30 +/- 8.74 0.931% * 0.0235% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 18 18.51 +/- 3.91 0.337% * 0.0598% (0.42 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 107 20.26 +/- 8.05 0.543% * 0.0235% (0.17 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 107 19.49 +/- 6.97 0.504% * 0.0221% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 107 19.02 +/- 7.89 0.735% * 0.0134% (0.09 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 107 19.31 +/- 7.23 0.702% * 0.0105% (0.07 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 107 20.36 +/- 5.66 0.293% * 0.0213% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 19.77 +/- 6.65 0.451% * 0.0079% (0.06 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 107 21.90 +/- 3.75 0.161% * 0.0124% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1130 with diagonal assignment : 97 without assignment possibility : 366 with one assignment possibility : 45 with multiple assignment possibilities : 622 with given assignment possibilities : 0 with unique volume contribution : 249 with multiple volume contributions : 418 eliminated by violation filter : 70 Peaks: selected : 1130 without assignment : 452 with assignment : 678 with unique assignment : 325 with multiple assignment : 353 with reference assignment : 611 with identical reference assignment : 304 with compatible reference assignment : 264 with incompatible reference assignment : 19 with additional reference assignment : 24 with additional assignment : 91 Atoms with eliminated volume contribution > 2.5: HN ARG+ 22 3.3 HN SER 27 4.0 HN SER 77 2.6 HN ASN 89 7.0 HN VAL 99 3.0 HA GLU- 107 5.2